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MS Study

Project uploaded by: Rajib
Project ID: IMP_100015
Title: Metabolite profiling of MNBM by LC-MS/MS
Project Description: Metabolite profiling of Mahonia napaulensis bark methanol extract (MNBM) of Nepal by LC-MS/MS
Research Area: Biological Sciences
Funding Source: ICGEB, New Delhi
Project Contributors: ICGEB, New Delhi and UGC, Nepal

Study uploaded by: Rajib
Study ID: IMS_100011
Title: Metabolite profiling of MNBM by LC-MS/MS
Summary: The liquid chromatography tandem mass spectrometry (LC-MS/MS) analysis was performed in VProteomics Laboratory, New Delhi, India. The metabolite profiling of methanol extract of bark of M. napaulensis (MNBM) was done by LC-MS/MS analysis and it identified 507 compounds. The chemical contents, retention time and area percentage of most abundant 59 metabolites are sorted according to maximum to minimum abundance order. The most abundant five metabolites are dihydroberberine (34.25%), ethylmorphine (8.91%), 2-(Methylthiomethyl)-3-phenylacrylaldehyde (8.57%), ochotensine (7.29%) and d-berbamine (6.56%). The literature study through PubChem and Chemical Entities of Biological Interest (ChEBI) reported that the metabolites dihydroberberine (34.25%), d-berbamine (6.56 %), (S)-glaucine (1.02%), protopine (0.54%), grosheimin (0.36%), mycophenolic acid (0.18%), 5-O-methylembelin (0.14%), berberine (0.12%), (-)-(S)-equol (0.11%), alpha-linolenic acid (0.09%), polidocanol (0.08%), juglone (0.07%), lapachol (0.05%), solasodine (0.05%), podophyllotoxin (0.05%), tandutinib (0.04%), mitoxantrone (0.03%), methyl 3-indolylacetate (0.03%), eugenol (0.02%), apaziquone (0.02%) and hymecromone (0.01%) have anticancer activity.
Publication:
Release Date: Dec. 20, 2024
Study Type: Mass Spectrometry (MS)
Data Type: Untargeted
IEC/IBSC Approval Number :

Sr.No Sample ID Sample Name Organism Source Sample Preparation Protocol Sample Type Experimental Condition Time of treatment Variant/Variety Gender Age Replicates Storage Conditions Extraction Protocol
1 IMSM_100835 M. napaulensis Bark Mahonia nepalensis Mahonia nepalensis The extracted metabolites was dissolved in 200ul of 80% MeOH and mixed with a Vortexer. The samples were mixed for 5 min and centrifuged at 13,000 × g for 5 min to remove solid particles from the supernatant. 100ul supernatant was transferred into 150 μL glass insert in a 1.5 mL amber glass vial and analyzed by UHPLC-MS/MS. Plant Sample Methanol Extract of bark of M. napaulensis NA M. napaulensis NA NA NA 4oC

The plant bark was cleaned and shade dried. The dried plant bark was ground into fine powder. The extraction was done by cold maceration process using methanol solvent in closed vessel for three days at room temperature. The extract was collected. This process was repeated three times consecutively. The extract was filtered using Whatman filter paper No. 1. The filtered extract was dried under reduced pressure at room temperature below 40oC using rotary evaporator (BIOBASE RE-2000B Rotary Evaporator, China) and then, by using freeze dryer or lyophilizer. Then, the extract was stored in closed vials at 4oC for further analysis.
2 IMSM_100840 M. napaulensis Bark Mahonia nepalensis Mahonia nepalensis The extracted metabolites was dissolved in 200ul of 80% MeOH and mixed with a Vortexer. The samples were mixed for 5 min and centrifuged at 13,000 × g for 5 min to remove solid particles from the supernatant. 100ul supernatant was transferred into 150 μL glass insert in a 1.5 mL amber glass vial and analyzed by UHPLC-MS/MS. Plant Sample (02) Methanol Extract of Bark of M. napaulensis NA M. napaulensis NA NA NA 4oC

The plant bark was cleaned and shade dried. The dried plant bark was ground into fine powder. The extraction was done by cold maceration process using methanol solvent in closed vessel for three days at room temperature. The extract was collected. This process was repeated three times consecutively. The extract was filtered using Whatman filter paper No. 1. The filtered extract was dried under reduced pressure at room temperature below 40oC using rotary evaporator (BIOBASE RE-2000B Rotary Evaporator, China) and then, by using freeze dryer or lyophilizer. Then, the extract was stored in closed vials at 4oC for further analysis.

Sr.No MS Exp ID Sample Name/ID Mass Spectrometer Type MS Instrument Name MS Instrument type MS Ionization Method Ion Mode/Scan Polarity Data Transformation (Software/s Used)
1 IME_100488 M. napaulensis Bark / IMSM_100835 Thermo Exploris 240D Others Orbitrap Others Positive Compound Discoverer
2 IME_100489 M. napaulensis Bark / IMSM_100840 Thermo Exploris 240D Others Orbitrap Others Negative Compound Discoverer

Sr.No First name Last name Email Organization Designation
1 Rajib Kumar Shrestha shrestharajib2005@ku.edu.np Kathmandu University, Nepal research_scholar

Sr.No ftprun ID MS Exp ID MS Data Files
1 IMR_101087 IME_100488 M_napaulensis_Bark_P.raw
2 IMR_101088 IME_100489 M_napaulensis_Bark_N.raw

Sr.No Structure Details
1 Molecular Structure

Protopine

CHEBI ID: CHEBI:16415

PubChem ID: 4970

Chemical Formula: C20 H19 N O5

Smiles: CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3

InChI: InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3

Mass to charge: 354.13281

Retention Time: 3.823
2 Molecular Structure

Berberine

CHEBI ID: CHEBI:16118

PubChem ID: 2353

Chemical Formula: C20 H18 N O4

Smiles: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC

InChI: InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1

Mass to charge: 337.13049

Retention Time: 6.127
3 Molecular Structure

Dihydroberberine

CHEBI ID: CHEBI:192073

PubChem ID: 10217

Chemical Formula: C20 H19 N O4

Smiles: COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2)OCO5)OC

InChI: InChI=1S/C20H19NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-9H,5-6,10-11H2,1-2H3

Mass to charge: 338.13715

Retention Time: 4.048
4 Molecular Structure

Ethylmorphine

CHEBI ID: CHEBI:4902

PubChem ID: 5359271

Chemical Formula: C19 H23 N O3

Smiles: CCOC1=C2C3=C(CC4C5C3(CCN4C)C(O2)C(C=C5)O)C=C1

InChI: InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1

Mass to charge: 314.17371

Retention Time: 2.866
5 Molecular Structure

2-(Methylthiomethyl)-3-phenylacrylaldehyde

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C11 H12 O S

Smiles: CSCC(C=O)=Cc1ccccc1

InChI: InChI=1S/C11H12OS/c1-13-9-11(8-12)7-10-5-3-2-4-6-10/h2-8H,9H2,1H3

Mass to charge: 191.05352

Retention Time: 0.98
6 Molecular Structure

Ochotensine

CHEBI ID: CHEBI:7718

PubChem ID: 442332

Chemical Formula: C21 H21 N O4

Smiles: CN1CCC2=CC(=C(C=C2C13CC4=C(C3=C)C=CC5=C4OCO5)OC)O

InChI: InChI=1S/C21H21NO4/c1-12-14-4-5-18-20(26-11-25-18)15(14)10-21(12)16-9-19(24-3)17(23)8-13(16)6-7-22(21)2/h4-5,8-9,23H,1,6-7,10-11H2,2-3H3/t21-/m0/s1

Mass to charge: 352.15332

Retention Time: 5.509
7 Molecular Structure

d-berbamine

CHEBI ID: CHEBI:3063

PubChem ID: 275182

Chemical Formula: C37 H40 N2 O6

Smiles: CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC

InChI: InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1

Mass to charge: 305.15051

Retention Time: 3.813
8 Molecular Structure

Methyl (2E,6E)-3,7-diethyl-9-[(2R,3S)-3-ethyl-3-methyl-2-oxiranyl]-2,6-nonadienoate

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C19 H32 O3

Smiles: CSCC(C=O)=Cc1ccccc1

InChI: InChI=1S/C11H12OS/c1-13-9-11(8-12)7-10-5-3-2-4-6-10/h2-8H,9H2,1H3

Mass to charge: 309.24142

Retention Time: 12.584
9 Molecular Structure

benactyzine

CHEBI ID: CHEBI:94775

PubChem ID: 9330

Chemical Formula: C20 H25 N O3

Smiles: CCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O

InChI: InChI=1S/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3

Mass to charge: 328.18958

Retention Time: 3.253
10 Molecular Structure

Rutacridone epoxide

CHEBI ID: CHEBI:8918

PubChem ID: 5281850

Chemical Formula: C19 H17 N O4

Smiles: CC1(CO1)C2CC3=C(O2)C=C(C4=C3N(C5=CC=CC=C5C4=O)C)O

InChI: InChI=1S/C19H17NO4/c1-19(9-23-19)15-7-11-14(24-15)8-13(21)16-17(11)20(2)12-6-4-3-5-10(12)18(16)22/h3-6,8,15,21H,7,9H2,1-2H3

Mass to charge: 324.12213

Retention Time: 3.838
11 Molecular Structure

S-(+)-Glaucine

CHEBI ID: CHEBI:5373

PubChem ID: 16754

Chemical Formula: C21 H25 N O4

Smiles: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)OC)OC

InChI: InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/t15-/m0/s1

Mass to charge: 356.18469

Retention Time: 3.843
12 Molecular Structure

1-Linoleoyl-2-Hydroxy-sn-glycero-3-PC

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C26 H50 N O7 P

Smiles: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

InChI: InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1

Mass to charge: 520.33771

Retention Time: 11.732
13 Molecular Structure

Evoprenine

CHEBI ID: CHEBI:4950

PubChem ID: 5281839

Chemical Formula: C20 H21 N O4

Smiles: CC(=CCOC1=C(C(=C2C(=C1)N(C3=CC=CC=C3C2=O)C)O)OC)C

InChI: InChI=1S/C20H21NO4/c1-12(2)9-10-25-16-11-15-17(19(23)20(16)24-4)18(22)13-7-5-6-8-14(13)21(15)3/h5-9,11,23H,10H2,1-4H3

Mass to charge: 340.15347

Retention Time: 4.753
14 Molecular Structure

promecarb

CHEBI ID: CHEBI:82096

PubChem ID: 17516

Chemical Formula: C12 H17 N O2

Smiles: CC1=CC(=CC(=C1)OC(=O)NC)C(C)C

InChI: InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14)

Mass to charge: 208.13268

Retention Time: 1.005
15 Molecular Structure

Atheroline

CHEBI ID: CHEBI:2906

PubChem ID: 21222

Chemical Formula: C19 H15 N O5

Smiles: COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=CC(=C(C=C42)OC)O)OC

InChI: InChI=1S/C19H15NO5/c1-23-13-8-10-11(7-12(13)21)18(22)17-15-9(4-5-20-17)6-14(24-2)19(25-3)16(10)15/h4-8,21H,1-3H3

Mass to charge: 338.1012

Retention Time: 8.246
16 Molecular Structure

Indole-3-butyric acid

CHEBI ID: CHEBI:33070

PubChem ID: 8617

Chemical Formula: C12 H13 N O2

Smiles: C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O

InChI: InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)

Mass to charge: 204.10129

Retention Time: 2.747
17 Molecular Structure

Mukaadial

CHEBI ID: CHEBI:7016

PubChem ID: 159088

Chemical Formula: C15 H22 O4

Smiles: CC1(CCCC2(C1C(C=C(C2(C=O)O)C=O)O)C)C

InChI: InChI=1S/C15H22O4/c1-13(2)5-4-6-14(3)12(13)11(18)7-10(8-16)15(14,19)9-17/h7-9,11-12,18-19H,4-6H2,1-3H3/t11-,12-,14-,15+/m0/s1

Mass to charge: 265.14432

Retention Time: 13.026
18 Molecular Structure

Sinomenine

CHEBI ID: CHEBI:9163

PubChem ID: 5459308

Chemical Formula: C19 H23 N O4

Smiles: CN1CCC23CC(=O)C(=CC2C1CC4=C3C(=C(C=C4)OC)O)OC

InChI: InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1

Mass to charge: 330.16882

Retention Time: 2.995
19 Molecular Structure

codeinone

CHEBI ID: CHEBI:18399

PubChem ID: 5459910

Chemical Formula: C18 H19 N O3

Smiles: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)C=C4

InChI: InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1

Mass to charge: 298.14291

Retention Time: 3.158
20 Molecular Structure

3-(4-Hydroxyphenyl)propanal

CHEBI ID: CHEBI:80671

PubChem ID: 11957427

Chemical Formula: C9 H10 O2

Smiles: C1=CC(=CC=C1CCC=O)O

InChI: InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-7,11H,1-2H2

Mass to charge: 192.10139

Retention Time: 1.03
21 Molecular Structure

MFCD00674434

CHEBI ID: CHEBI:64032

PubChem ID: 5283446

Chemical Formula: C20 H37 N O2

Smiles: CCCCCC=CCC=CCCCCCCCC(=O)NCCO

InChI: InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-

Mass to charge: 324.28857

Retention Time: 12.206
22 Molecular Structure

Fenobucarb

CHEBI ID: CHEBI:34304

PubChem ID: 19588

Chemical Formula: C12 H17 N O2

Smiles: CCC(C)C1=CC=CC=C1OC(=O)NC

InChI: InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)

Mass to charge: 208.13264

Retention Time: 1.365
23 Molecular Structure

(-)-codeine

CHEBI ID: CHEBI:16714

PubChem ID: 5284371

Chemical Formula: C18 H21 N O3

Smiles: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O

InChI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1

Mass to charge: 300.15854

Retention Time: 3.215
24 Molecular Structure

MFCD00036904

CHEBI ID: CHEBI:72998

PubChem ID: 460602

Chemical Formula: C24 H50 N O7 P

Smiles: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O

InChI: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1

Mass to charge: 496.33841

Retention Time: 12.832
25 Molecular Structure

3,4-Dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-1-cyclohexene-1-carboxylate

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C16 H15 O7

Smiles: O=C(/C=C/c1ccc(O)cc1)OC1CC(C(=O)[O-])=CC(O)C1O

InChI: InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/p-1/b6-3+

Mass to charge: 320.09058

Retention Time: 4.992
26 Molecular Structure

Thebaine

CHEBI ID: CHEBI:9519

PubChem ID: 5324289

Chemical Formula: C19 H21 N O3

Smiles: CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC

InChI: InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1

Mass to charge: 344.18454

Retention Time: 3.225
27 Molecular Structure

(-)-carnegine

CHEBI ID: CHEBI:64

PubChem ID: 442186

Chemical Formula: C13 H19 N O2

Smiles: CC1C2=CC(=C(C=C2CCN1C)OC)OC

InChI: InChI=1S/C13H19NO2/c1-9-11-8-13(16-4)12(15-3)7-10(11)5-6-14(9)2/h7-9H,5-6H2,1-4H3/t9-/m0/s1

Mass to charge: 222.1483

Retention Time: 1.829
28 Molecular Structure

MFCD00041500

CHEBI ID: CHEBI:17243

PubChem ID: 20393

Chemical Formula: C16 H22 O4

Smiles: CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O

InChI: InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)

Mass to charge: 279.15829

Retention Time: 11.696
29 Molecular Structure

phensuximide

CHEBI ID: CHEBI:8079

PubChem ID: 6839

Chemical Formula: C11 H11 N O2

Smiles: CN1C(=O)CC(C1=O)C2=CC=CC=C2

InChI: InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3

Mass to charge: 190.0858

Retention Time: 2.202
30 Molecular Structure

grosheimin

CHEBI ID: CHEBI:5547

PubChem ID: 442256

Chemical Formula: C15 H18 O4

Smiles: CC1C2C(CC1=O)C(=C)CC(C3C2OC(=O)C3=C)O

InChI: InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7,9,11-14,17H,1,3-5H2,2H3/t7-,9+,11+,12+,13-,14-/m1/s1

Mass to charge: 263.12711

Retention Time: 7.981
31 Molecular Structure

(+)-Bicuculline

CHEBI ID: CHEBI:3092

PubChem ID: 10237

Chemical Formula: C20 H17 N O6

Smiles: CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3

InChI: InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1

Mass to charge: 368.11188

Retention Time: 7.29
32 Molecular Structure

Fetidine

CHEBI ID: CHEBI:5049

PubChem ID: 442233

Chemical Formula: C40 H46 N2 O8

Smiles: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=C(C=CC(=C5OC)OC)CC6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC

InChI: InChI=1S/C40H46N2O8/c1-41-13-11-22-17-31(45-4)32(46-5)20-26(22)28(41)15-24-9-10-30(44-3)40(49-8)39(24)50-34-19-25-16-29-36-23(12-14-42(29)2)18-35(48-7)38(43)37(36)27(25)21-33(34)47-6/h9-10,17-21,28-29,43H,11-16H2,1-8H3/t28-,29-/m0/s1

Mass to charge: 683.33032

Retention Time: 3.369
33 Molecular Structure

Stearidonic acid

CHEBI ID: CHEBI:32389

PubChem ID: 5312508

Chemical Formula: C18 H28 O2

Smiles: CCC=CCC=CCC=CCC=CCCCCC(=O)O

InChI: InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-

Mass to charge: 277.21548

Retention Time: 12.582
34 Molecular Structure

N-Acetyl-L-glutamic acid

CHEBI ID: CHEBI:17533

PubChem ID: 70914

Chemical Formula: C7 H11 N O5

Smiles: CC(=O)NC(CCC(=O)O)C(=O)O

InChI: InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1

Mass to charge: 190.07056

Retention Time: 1.265
35 Molecular Structure

2'-Norberbamunine

CHEBI ID: CHEBI:845

PubChem ID: 441063

Chemical Formula: C35 H38 N2 O6

Smiles: CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)O)OC4=CC=C(C=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)OC

InChI: InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-6-9-30(38)35(16-22)43-25-7-4-21(5-8-25)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3/t28-,29+/m0/s1

Mass to charge: 292.14307

Retention Time: 3.668
36 Molecular Structure

9-Oxo-ODE

CHEBI ID: CHEBI:72842

PubChem ID: 9839084

Chemical Formula: C18 H30 O3

Smiles: CCCCCC=CC=CC(=O)CCCCCCCC(=O)O

InChI: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+

Mass to charge: 295.22598

Retention Time: 11.454
37 Molecular Structure

N-acetyl-L-2-aminoadipic acid

CHEBI ID: CHEBI:31885

PubChem ID: 443992

Chemical Formula: C8 H13 N O5

Smiles: CC(=O)NC(CCCC(=O)O)C(=O)O

InChI: InChI=1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t6-/m0/s1

Mass to charge: 204.08612

Retention Time: 2.402
38 Molecular Structure

Bellendine

CHEBI ID: CHEBI:3007

PubChem ID: 442996

Chemical Formula: C12 H15 N O2

Smiles: CC1=COC2=C(C1=O)C3CCC(C2)N3C

InChI: InChI=1S/C12H15NO2/c1-7-6-15-10-5-8-3-4-9(13(8)2)11(10)12(7)14/h6,8-9H,3-5H2,1-2H3

Mass to charge: 206.11707

Retention Time: 2.158
39 Molecular Structure

Androstanolone

CHEBI ID: CHEBI:16330

PubChem ID: 10635

Chemical Formula: C19 H30 O2

Smiles: CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C

InChI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1

Mass to charge: 291.23105

Retention Time: 11.886
40 Molecular Structure

CI-976

CHEBI ID: CHEBI:95040

PubChem ID: 122327

Chemical Formula: C23 H39 N O4

Smiles: CCCCCCCCCCC(C)(C)C(=O)NC1=C(C=C(C=C1OC)OC)OC

InChI: InChI=1S/C23H39NO4/c1-7-8-9-10-11-12-13-14-15-23(2,3)22(25)24-21-19(27-5)16-18(26-4)17-20(21)28-6/h16-17H,7-15H2,1-6H3,(H,24,25)

Mass to charge: 394.29413

Retention Time: 13.147
41 Molecular Structure

2IAP3WIO1P

CHEBI ID: CHEBI:80676

PubChem ID: 18991

Chemical Formula: C20 H23 N O5

Smiles: COC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)N

InChI: InChI=1S/C20H23NO5/c1-23-16-8-6-12-13(10-15(16)22)14(21)7-5-11-9-17(24-2)19(25-3)20(26-4)18(11)12/h6,8-10,14H,5,7,21H2,1-4H3/t14-/m0/s1

Mass to charge: 358.16397

Retention Time: 3.141
42 Molecular Structure

anacardic acid

CHEBI ID: CHEBI:2696

PubChem ID: 167551

Chemical Formula: C22 H36 O3

Smiles: CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O

InChI: InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)

Mass to charge: 390.29929

Retention Time: 12.869
43 Molecular Structure

D-(-)-Morphine

CHEBI ID: CHEBI:17303

PubChem ID: 5288826

Chemical Formula: C17 H19 N O3

Smiles: CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O

InChI: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1

Mass to charge: 286.14297

Retention Time: 3.199
44 Molecular Structure

Palmitylethanolamide

CHEBI ID: CHEBI:71464

PubChem ID: 4671

Chemical Formula: C18 H37 N O2

Smiles: CCCCCCCCCCCCCCCC(=O)NCCO

InChI: InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)

Mass to charge: 300.28891

Retention Time: 12.666
45 Molecular Structure

Mycophenolic acid

CHEBI ID: CHEBI:168396

PubChem ID: 446541

Chemical Formula: C17 H20 O6

Smiles: CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)O)O

InChI: InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+

Mass to charge: 321.13239

Retention Time: 8.342
46 Molecular Structure

papaverine

CHEBI ID: CHEBI:28241

PubChem ID: 4680

Chemical Formula: C20 H21 N O4

Smiles: COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC

InChI: InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3

Mass to charge: 340.15356

Retention Time: 14.675
47 Molecular Structure

Idrocilamide

CHEBI ID: CHEBI:134842

PubChem ID: 1550874

Chemical Formula: C11 H13 N O2

Smiles: C1=CC=C(C=C1)C=CC(=O)NCCO

InChI: InChI=1S/C11H13NO2/c13-9-8-12-11(14)7-6-10-4-2-1-3-5-10/h1-7,13H,8-9H2,(H,12,14)/b7-6+

Mass to charge: 192.10143

Retention Time: 0.976
48 Molecular Structure

canadine

CHEBI ID: CHEBI:22998

PubChem ID: 34458

Chemical Formula: C20 H21 N O4

Smiles: COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC

InChI: InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3

Mass to charge: 372.17966

Retention Time: 3.67
49 Molecular Structure

6-(1,2,3,4-Tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone

CHEBI ID: CHEBI:79426

PubChem ID: 237656

Chemical Formula: C16 H17 N O2

Smiles: COC1=CC2=C(CC(CC2)C3=CC=CC(=O)N3)C=C1

InChI: InChI=1S/C16H17NO2/c1-19-14-8-7-11-9-13(6-5-12(11)10-14)15-3-2-4-16(18)17-15/h2-4,7-8,10,13H,5-6,9H2,1H3,(H,17,18)

Mass to charge: 256.13269

Retention Time: 6.969
50 Molecular Structure

dihydrochelerythrine

CHEBI ID: CHEBI:140672

PubChem ID: 485077

Chemical Formula: C21 H19 N O4

Smiles: CN1CC2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5

InChI: InChI=1S/C21H19NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-9H,10-11H2,1-3H3

Mass to charge: 350.13797

Retention Time: 6.172
51 Molecular Structure

PENICILLIC ACID

CHEBI ID: NA

PubChem ID: 1268111

Chemical Formula: C8 H10 O4

Smiles: CC(=C)C(=O)C(=CC(=O)O)OC

InChI: InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)/b6-4-

Mass to charge: 153.05423

Retention Time: 1.208
52 Molecular Structure

2-Hydroxymethylclavam

CHEBI ID: CHEBI:81026

PubChem ID: 3050259

Chemical Formula: C6 H9 N O3

Smiles: C1C2N(C1=O)CC(O2)CO

InChI: InChI=1S/C6H9NO3/c8-3-4-2-7-5(9)1-6(7)10-4/h4,6,8H,1-3H2/t4-,6+/m1/s1

Mass to charge: 144.06517

Retention Time: 1.613
53 Molecular Structure

Lilaline

CHEBI ID: CHEBI:6461

PubChem ID: 5281826

Chemical Formula: C20 H17 N O7

Smiles: CC1CC(NC1=O)C2=C(C=C(C3=C2OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O

InChI: InChI=1S/C20H17NO7/c1-8-6-11(21-20(8)27)14-12(23)7-13(24)15-16(25)17(26)18(28-19(14)15)9-2-4-10(22)5-3-9/h2-5,7-8,11,22-24,26H,6H2,1H3,(H,21,27)

Mass to charge: 384.10693

Retention Time: 6.893
54 Molecular Structure

5-hydroxyindole acetaldehyde

CHEBI ID: CHEBI:50157

PubChem ID: 74688

Chemical Formula: C10 H9 N O2

Smiles: C1=CC2=C(C=C1O)C(=CN2)CC=O

InChI: InChI=1S/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2

Mass to charge: 176.07014

Retention Time: 2.075
55 Molecular Structure

5-O-methyl embelin

CHEBI ID: CHEBI:65842

PubChem ID: 171489

Chemical Formula: C18 H28 O4

Smiles: CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O

InChI: InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-10-11-12-14-17(20)15(19)13-16(22-2)18(14)21/h13,20H,3-12H2,1-2H3

Mass to charge: 291.19476

Retention Time: 8.688
56 Molecular Structure

Acronidine

CHEBI ID: CHEBI:2435

PubChem ID: 266046

Chemical Formula: C18 H17 N O4

Smiles: CC1(C=CC2=C3C(=CC(=C2O1)OC)N=C4C(=C3OC)C=CO4)C

InChI: InChI=1S/C18H17NO4/c1-18(2)7-5-10-14-12(9-13(20-3)15(10)23-18)19-17-11(6-8-22-17)16(14)21-4/h5-9H,1-4H3

Mass to charge: 312.12234

Retention Time: 3.65
57 Molecular Structure

a-MMT

CHEBI ID: CHEBI:10303

PubChem ID: 2110

Chemical Formula: C10 H13 N O3

Smiles: CC(CC1=CC(=CC=C1)O)(C(=O)O)N

InChI: InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12H,6,11H2,1H3,(H,13,14)

Mass to charge: 196.09642

Retention Time: 1.508
58 Molecular Structure

EUPAROTIN ACETATE

CHEBI ID: CHEBI:4930

PubChem ID: 5281456

Chemical Formula: C22 H26 O8

Smiles: CC=C(C)C(=O)OC1CC2(CO2)C3C(C=C(C3(C4C1C(=C)C(=O)O4)O)C)OC(=O)C

InChI: InChI=1S/C22H26O8/c1-6-10(2)19(24)29-15-8-21(9-27-21)17-14(28-13(5)23)7-11(3)22(17,26)18-16(15)12(4)20(25)30-18/h6-7,14-18,26H,4,8-9H2,1-3,5H3/b10-6-/t14-,15-,16-,17+,18+,21+,22-/m1/s1

Mass to charge: 401.15863

Retention Time: 4.137
59 Molecular Structure

Adaprolol

CHEBI ID: CHEBI:177733

PubChem ID: 60732

Chemical Formula: C26 H39 N O4

Smiles: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)OCCC23CC4CC(C2)CC(C4)C3)O

InChI: InChI=1S/C26H39NO4/c1-18(2)27-16-23(28)17-31-24-5-3-19(4-6-24)12-25(29)30-8-7-26-13-20-9-21(14-26)11-22(10-20)15-26/h3-6,18,20-23,27-28H,7-17H2,1-2H3

Mass to charge: 412.28366

Retention Time: 11.542
60 Molecular Structure

glutethimide

CHEBI ID: CHEBI:5439

PubChem ID: 3487

Chemical Formula: C13 H15 N O2

Smiles: CCC1(CCC(=O)NC1=O)C2=CC=CC=C2

InChI: InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)

Mass to charge: 218.11697

Retention Time: 3.007
61 Molecular Structure

4-Vinylcatechol

CHEBI ID: CHEBI:1390

PubChem ID: 151398

Chemical Formula: C8 H8 O2

Smiles: C=CC1=CC(=C(C=C1)O)O

InChI: InChI=1S/C8H8O2/c1-2-6-3-4-7(9)8(10)5-6/h2-5,9-10H,1H2

Mass to charge: 178.08585

Retention Time: 1.475
62 Molecular Structure

2-O-(6-phosphono-alpha-D-mannosyl)-D-glyceric acid

CHEBI ID: CHEBI:61001

PubChem ID: 24892815

Chemical Formula: C9 H17 O12 P

Smiles: C(C1C(C(C(C(O1)OC(CO)C(=O)O)O)O)O)OP(=O)(O)O

InChI: InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,4-,5-,6+,7+,9+/m1/s1

Mass to charge: 381.0784

Retention Time: 0.989
63 Molecular Structure

MFCD00133435

CHEBI ID: NA

PubChem ID: 3082003

Chemical Formula: C26 H52 N O7 P

Smiles: CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O

InChI: InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3

Mass to charge: 522.35394

Retention Time: 14.619
64 Molecular Structure

Mofezolac

CHEBI ID: CHEBI:31860

PubChem ID: 4237

Chemical Formula: C19 H17 N O5

Smiles: COC1=CC=C(C=C1)C2=C(ON=C2C3=CC=C(C=C3)OC)CC(=O)O

InChI: InChI=1S/C19H17NO5/c1-23-14-7-3-12(4-8-14)18-16(11-17(21)22)25-20-19(18)13-5-9-15(24-2)10-6-13/h3-10H,11H2,1-2H3,(H,21,22)

Mass to charge: 340.11728

Retention Time: 6.568
65 Molecular Structure

Phthalic acid

CHEBI ID: CHEBI:29069

PubChem ID: 1017

Chemical Formula: C8 H6 O4

Smiles: C1=CC=C(C(=C1)C(=O)O)C(=O)O

InChI: InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)

Mass to charge: 149.02295

Retention Time: 12.086
66 Molecular Structure

Adlerol

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C18 H22 O6

Smiles: COc1ccc(C(O)C(CO)Oc2ccccc2OC)cc1OC

InChI: InChI=1S/C18H22O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17-20H,11H2,1-3H3

Mass to charge: 335.14807

Retention Time: 10.005
67 Molecular Structure

Cintriamide

CHEBI ID: NA

PubChem ID: 6154037

Chemical Formula: C12 H15 N O4

Smiles: COC1=CC(=CC(=C1OC)OC)C=CC(=O)N

InChI: InChI=1S/C12H15NO4/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H2,13,14)/b5-4+

Mass to charge: 238.10687

Retention Time: 1.571
68 Molecular Structure

DL-Glutamic acid

CHEBI ID: CHEBI:18237

PubChem ID: 611

Chemical Formula: C5 H9 N O4

Smiles: C(CC(=O)O)C(C(=O)O)N

InChI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)

Mass to charge: 130.04958

Retention Time: 1.217
69 Molecular Structure

(-)-(S)-Equol

CHEBI ID: CHEBI:34741

PubChem ID: 91469

Chemical Formula: C15 H14 O3

Smiles: C1C(COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O

InChI: InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1

Mass to charge: 284.12741

Retention Time: 8.744
70 Molecular Structure

(1R,2S,4S,10R,12R,14R,15R)-7-Formyl-4-isopropenyl-12-methyl-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.1~6,9~.0~1,15~.0~10,12~]nonadeca-6,8-dien-2-yl acetate

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C22 H24 O8

Smiles: C=C(C)[C@@H]1Cc2oc(cc2C=O)[C@@H]2O[C@]2(C)C[C@H]2OC(=O)[C@@]3(O[C@H]23)[C@@H](OC(C)=O)C1

InChI: InChI=1S/C22H24O8/c1-10(2)12-5-14-13(9-23)6-15(27-14)18-21(4,29-18)8-16-19-22(30-19,20(25)28-16)17(7-12)26-11(3)24/h6,9,12,16-19H,1,5,7-8H2,2-4H3/t12-,16-,17+,18+,19-,21-,22-/m1/s1

Mass to charge: 417.15347

Retention Time: 5.561
71 Molecular Structure

Melosatin A

CHEBI ID: CHEBI:6739

PubChem ID: 186775

Chemical Formula: C21 H23 N O4

Smiles: COC1=C(C2=C(C(=C1)CCCCCC3=CC=CC=C3)C(=O)C(=O)N2)OC

InChI: InChI=1S/C21H23NO4/c1-25-16-13-15(12-8-4-7-11-14-9-5-3-6-10-14)17-18(20(16)26-2)22-21(24)19(17)23/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H,22,23,24)

Mass to charge: 354.1691

Retention Time: 5.831
72 Molecular Structure

Dihexyverine

CHEBI ID: CHEBI:135367

PubChem ID: 21788

Chemical Formula: C20 H35 N O2

Smiles: C1CCC(CC1)C2(CCCCC2)C(=O)OCCN3CCCCC3

InChI: InChI=1S/C20H35NO2/c22-19(23-17-16-21-14-8-3-9-15-21)20(12-6-2-7-13-20)18-10-4-1-5-11-18/h18H,1-17H2

Mass to charge: 322.27322

Retention Time: 11.659
73 Molecular Structure

Methyl 5-{(3aS,5R,6R,6aS)-5-hydroxy-6-[(1E,3R)-3-hydroxy-1-octen-1-yl]-1,3a,4,5,6,6a-hexahydro-2-pentalenyl}pentanoate

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C22 H36 O4

Smiles: CCCCC[C@@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)OC)=C[C@H]2C[C@H]1O

InChI: CCCCC[C@@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)OC)=C[C@H]2C[C@H]1O

Mass to charge: 365.26767

Retention Time: 13.012
74 Molecular Structure

Adenosine

CHEBI ID: CHEBI:16335

PubChem ID: 60961

Chemical Formula: C10 H13 N5 O4

Smiles: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N

InChI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

Mass to charge: 268.10333

Retention Time: 1.176
75 Molecular Structure

Narcotoline

CHEBI ID: CHEBI:7482

PubChem ID: 442330

Chemical Formula: C21 H21 N O7

Smiles: CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)O)OCO3

InChI: InChI=1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3/t16-,18+/m1/s1

Mass to charge: 400.13837

Retention Time: 7.039
76 Molecular Structure

Oxaprozin

CHEBI ID: CHEBI:7822

PubChem ID: 4614

Chemical Formula: C18 H15 N O3

Smiles: C1=CC=C(C=C1)C2=C(OC(=N2)CCC(=O)O)C3=CC=CC=C3

InChI: InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)

Mass to charge: 294.11151

Retention Time: 4.201
77 Molecular Structure

Pheophorbide A

CHEBI ID: CHEBI:38257

PubChem ID: 253193

Chemical Formula: C35 H36 N4 O5

Smiles: CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C4=N3)C(=O)OC)O)C)C

InChI: InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,38,42H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,31+/m0/s1

Mass to charge: 593.27386

Retention Time: 13.171
78 Molecular Structure

(R)-4''-methoxydalbergione

CHEBI ID: CHEBI:66703

PubChem ID: 442809

Chemical Formula: C16 H14 O3

Smiles: COC1=CC(=O)C(=CC1=O)C(C=C)C2=CC=CC=C2

InChI: InChI=1S/C16H14O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-10,12H,1H2,2H3/t12-/m1/s1

Mass to charge: 272.12744

Retention Time: 2.675
79 Molecular Structure

Nandrolone

CHEBI ID: CHEBI:7466

PubChem ID: 9904

Chemical Formula: C18 H26 O2

Smiles: CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34

InChI: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1

Mass to charge: 307.22595

Retention Time: 12.963
80 Molecular Structure

a-Linolenic Acid

CHEBI ID: CHEBI:27432

PubChem ID: 5280934

Chemical Formula: C18 H30 O2

Smiles: CCC=CCC=CCC=CCCCCCCCC(=O)O

InChI: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-

Mass to charge: 279.23126

Retention Time: 11.258
81 Molecular Structure

1,8-Dihydroxy-3-methylbenzo[b]phenanthridine-7,12-dione

CHEBI ID: CHEBI:220585

PubChem ID: 443838

Chemical Formula: C18 H11 N O4

Smiles: CC1=CC2=CN=C3C(=C2C(=C1)O)C(=O)C4=C(C3=O)C(=CC=C4)O

InChI: InChI=1S/C18H11NO4/c1-8-5-9-7-19-16-15(13(9)12(21)6-8)17(22)10-3-2-4-11(20)14(10)18(16)23/h2-7,20-21H,1H3

Mass to charge: 306.07535

Retention Time: 5.106
82 Molecular Structure

limonoic acid

CHEBI ID: CHEBI:16419

PubChem ID: 439529

Chemical Formula: C26 H34 O10

Smiles: CC1(C2CC(=O)C3(C(C2(C(O1)CC(=O)O)CO)CCC(C34C(O4)C(=O)O)(C)C(C5=COC=C5)O)C)C

InChI: InChI=1S/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1

Mass to charge: 505.20667

Retention Time: 10.867
83 Molecular Structure

Polidocanol

CHEBI ID: CHEBI:46859

PubChem ID: 656641

Chemical Formula: C30 H62 O10

Smiles: CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

InChI: InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3

Mass to charge: 600.46625

Retention Time: 12.293
84 Molecular Structure

Ethyl acetoacetate

CHEBI ID: CHEBI:4893

PubChem ID: 8868

Chemical Formula: C6 H10 O3

Smiles: CCOC(=O)CC(=O)C

InChI: InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3

Mass to charge: 131.07002

Retention Time: 1.523
85 Molecular Structure

Cyclooctatin

CHEBI ID: NA

PubChem ID: 5467942

Chemical Formula: C20 H34 O3

Smiles: CC(C)C1CCC2(C1=CCC(C3C(CC(C3C2)CO)O)(C)O)C

InChI: InChI=1S/C20H34O3/c1-12(2)14-5-7-19(3)10-15-13(11-21)9-17(22)18(15)20(4,23)8-6-16(14)19/h6,12-15,17-18,21-23H,5,7-11H2,1-4H3/b16-6-

Mass to charge: 323.25733

Retention Time: 12.855
86 Molecular Structure

Fesoterodine

CHEBI ID: CHEBI:135920

PubChem ID: 6918558

Chemical Formula: C26 H37 N O3

Smiles: CC(C)C(=O)OC1=C(C=C(C=C1)CO)C(CCN(C(C)C)C(C)C)C2=CC=CC=C2

InChI: InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1

Mass to charge: 412.28354

Retention Time: 12.03
87 Molecular Structure

3-Monoacetylmorphine

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C19 H21 N O4

Smiles: CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341

InChI: InChI=1S/C19H21NO4/c1-10(21)23-15-6-3-11-9-13-12-4-5-14(22)18-19(12,7-8-20(13)2)16(11)17(15)24-18/h3-6,12-14,18,22H,7-9H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1

Mass to charge: 328.15353

Retention Time: 3.03
88 Molecular Structure

10-Deoxymethymycin

CHEBI ID: CHEBI:29706

PubChem ID: 5282032

Chemical Formula: C25 H43 N O6

Smiles: CCC1C(C=CC(=O)C(CC(C(C(C(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)C

InChI: InChI=1S/C25H43NO6/c1-9-21-14(2)10-11-20(27)15(3)12-16(4)23(18(6)24(29)31-21)32-25-22(28)19(26(7)8)13-17(5)30-25/h10-11,14-19,21-23,25,28H,9,12-13H2,1-8H3/b11-10+/t14-,15-,16+,17-,18-,19+,21-,22-,23+,25+/m1/s1

Mass to charge: 454.31532

Retention Time: 12.631
89 Molecular Structure

5-Hydroxytryptophol

CHEBI ID: CHEBI:89825

PubChem ID: 9061

Chemical Formula: C10 H11 N O2

Smiles: C1=CC2=C(C=C1O)C(=CN2)CCO

InChI: InChI=1S/C10H11NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,5-6,11-13H,3-4H2

Mass to charge: 210.11197

Retention Time: 2.561
90 Molecular Structure

isonixin

CHEBI ID: CHEBI:134986

PubChem ID: 68767

Chemical Formula: C14 H14 N2 O2

Smiles: CC1=C(C(=CC=C1)C)NC(=O)C2=CC=CNC2=O

InChI: InChI=1S/C14H14N2O2/c1-9-5-3-6-10(2)12(9)16-14(18)11-7-4-8-15-13(11)17/h3-8H,1-2H3,(H,15,17)(H,16,18)

Mass to charge: 243.11224

Retention Time: 2.478
91 Molecular Structure

12-oxo Phytodienoic Acid

CHEBI ID: CHEBI:15560

PubChem ID: 5280411

Chemical Formula: C18 H28 O3

Smiles: CCC=CCC1C(C=CC1=O)CCCCCCCC(=O)O

InChI: InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1

Mass to charge: 293.21036

Retention Time: 11.977
92 Molecular Structure

Juglone

CHEBI ID: CHEBI:15794

PubChem ID: 3806

Chemical Formula: C10 H6 O3

Smiles: C1=CC2=C(C(=O)C=CC2=O)C(=C1)O

InChI: InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H

Mass to charge: 207.0647

Retention Time: 6.842
93 Molecular Structure

BITOLTEROL

CHEBI ID: CHEBI:3133

PubChem ID: 35330

Chemical Formula: C28 H31 N O5

Smiles: CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(CNC(C)(C)C)O)OC(=O)C3=CC=C(C=C3)C

InChI: InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3

Mass to charge: 462.22668

Retention Time: 6.232
94 Molecular Structure

Sorbic acid

CHEBI ID: CHEBI:35962

PubChem ID: 643460

Chemical Formula: C6 H8 O2

Smiles: CC=CC=CC(=O)O

InChI: InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+

Mass to charge: 113.05942

Retention Time: 2.781
95 Molecular Structure

Palmitamide

CHEBI ID: CHEBI:74475

PubChem ID: 69421

Chemical Formula: C16 H33 N O

Smiles: CCCCCCCCCCCCCCCC(=O)N

InChI: InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)

Mass to charge: 256.26291

Retention Time: 13.082
96 Molecular Structure

Pipecolic acid

CHEBI ID: CHEBI:17964

PubChem ID: 849

Chemical Formula: C6 H11 N O2

Smiles: C1CCNC(C1)C(=O)O

InChI: InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)

Mass to charge: 130.08597

Retention Time: 1.039
97 Molecular Structure

6-Methylpretetramide

CHEBI ID: CHEBI:27879

PubChem ID: 441107

Chemical Formula: C20 H15 N O6

Smiles: CC1=C2C=CC=C(C2=C(C3=C1C=C4C=C(C(=C(C4=C3O)O)C(=O)N)O)O)O

InChI: InChI=1S/C20H15NO6/c1-7-9-3-2-4-11(22)14(9)19(26)15-10(7)5-8-6-12(23)16(20(21)27)18(25)13(8)17(15)24/h2-6,22-26H,1H3,(H2,21,27)

Mass to charge: 366.09641

Retention Time: 8.962
98 Molecular Structure

3-(beta-D-Ribofuranosyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C9 H12 N6 O4

Smiles: Nc1ncnc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

InChI: InChI=1S/C9H12N6O4/c10-7-4-8(12-2-11-7)15(14-13-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H2,10,11,12)/t3-,5-,6-,9-/m1/s1

Mass to charge: 595.19543

Retention Time: 4.528
99 Molecular Structure

N-(tert-Butoxycarbonyl)-L-leucine

CHEBI ID: CHEBI:28702

PubChem ID: 83170

Chemical Formula: C11 H21 N O4

Smiles: CC(C)CC(C(=O)O)NC(=O)OC(C)(C)C

InChI: InChI=1S/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m0/s1

Mass to charge: 232.15387

Retention Time: 2.388
100 Molecular Structure

L-3372

CHEBI ID: CHEBI:79569

PubChem ID: 96670

Chemical Formula: C19 H18 O3

Smiles: CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC=C(C=C3)O

InChI: InChI=1S/C19H18O3/c1-2-3-7-17-18(15-6-4-5-8-16(15)22-17)19(21)13-9-11-14(20)12-10-13/h4-6,8-12,20H,2-3,7H2,1H3

Mass to charge: 327.15845

Retention Time: 5.529
101 Molecular Structure

1'-Acetoxychavicol acetate

CHEBI ID: NA

PubChem ID: 119104

Chemical Formula: C13 H14 O4

Smiles: CC(=O)OC1=CC=C(C=C1)C(C=C)OC(=O)C

InChI: InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1

Mass to charge: 532.19537

Retention Time: 6.353
102 Molecular Structure

(4R,6R)-4-Hydroxy-6-{2-[(1R,2R,3S,6R,8aR)-3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydro-1-naphthalenyl]ethyl}tetrahydro-2H-pyran-2-one

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C19 H30 O4

Smiles: C[C@@H]1CC[C@H]2C(=C[C@@H](O)[C@H](C)[C@@H]2CC[C@@H]2C[C@@H](O)CC(=O)O2)C1

InChI: InChI=1S/C19H30O4/c1-11-3-5-17-13(7-11)8-18(21)12(2)16(17)6-4-15-9-14(20)10-19(22)23-15/h8,11-12,14-18,20-21H,3-7,9-10H2,1-2H3/t11-,12-,14-,15-,16+,17+,18-/m1/s1

Mass to charge: 305.21039

Retention Time: 10.279
103 Molecular Structure

MFCD20640990

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C8 H12 O5

Smiles: O=C(O)CCCCCC(=O)C(=O)O

InChI: InChI=1S/C8H12O5/c9-6(8(12)13)4-2-1-3-5-7(10)11/h1-5H2,(H,10,11)(H,12,13)

Mass to charge: 415.09921

Retention Time: 1.046
104 Molecular Structure

4-Hydroxyphenylacetat

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C8 H8 O3

Smiles: CC(=O)Oc1ccc(O)cc1

InChI: InChI=1S/C8H8O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3

Mass to charge: 185.08034

Retention Time: 3.332
105 Molecular Structure

trans-2-phenylcyclopropanecarboxylic acid

CHEBI ID: CHEBI:469

PubChem ID: 237413

Chemical Formula: C10 H10 O2

Smiles: C1C(C1C(=O)O)C2=CC=CC=C2

InChI: InChI=1S/C10H10O2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)/t8-,9+/m0/s1

Mass to charge: 180.1015

Retention Time: 0.949
106 Molecular Structure

Genipin

CHEBI ID: CHEBI:5298

PubChem ID: 442424

Chemical Formula: C11 H14 O5

Smiles: COC(=O)C1=COC(C2C1CC=C2CO)O

InChI: InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1

Mass to charge: 227.09097

Retention Time: 1.558
107 Molecular Structure

4-hydroxyphenylglyoxylate

CHEBI ID: CHEBI:28719

PubChem ID: 355

Chemical Formula: C8 H6 O4

Smiles: C1=CC(=CC=C1C(=O)C(=O)O)O

InChI: InChI=1S/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)

Mass to charge: 149.02296

Retention Time: 12.395
108 Molecular Structure

4-Hydroxy-1,2-naphthalenedione

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C10 H6 O3

Smiles: O=C1C=C(O)c2ccccc2C1=O

InChI: InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,11H

Mass to charge: 207.06462

Retention Time: 3.279
109 Molecular Structure

Amide C18

CHEBI ID: CHEBI:34900

PubChem ID: 31292

Chemical Formula: C18 H37 N O

Smiles: CCCCCCCCCCCCCCCCCC(=O)N

InChI: InChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20)

Mass to charge: 284.2941

Retention Time: 13.907
110 Molecular Structure

Linoleic acid

CHEBI ID: CHEBI:17351

PubChem ID: 5280450

Chemical Formula: C18 H32 O2

Smiles: CCCCCC=CCC=CCCCCCCCC(=O)O

InChI: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-

Mass to charge: 313.27295

Retention Time: 12.613
111 Molecular Structure

Phenol, 3-(2-(1,1-dimethylethyl)-3-methyl-5-oxazolidinyl)-

CHEBI ID: NA

PubChem ID: 20055419

Chemical Formula: C14 H21 N O2

Smiles: CC(C)(C)C1N(CC(O1)C2=CC(=CC=C2)O)C

InChI: InChI=1S/C14H21NO2/c1-14(2,3)13-15(4)9-12(17-13)10-6-5-7-11(16)8-10/h5-8,12-13,16H,9H2,1-4H3/t12-,13?/m0/s1

Mass to charge: 236.16394

Retention Time: 2.772
112 Molecular Structure

DL-Phenylalanine

CHEBI ID: NA

PubChem ID: 994

Chemical Formula: C9 H11 N O2

Smiles: C1=CC=C(C=C1)CC(C(=O)O)N

InChI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)

Mass to charge: 166.08585

Retention Time: 0.959
113 Molecular Structure

Safrole

CHEBI ID: CHEBI:8994

PubChem ID: 5144

Chemical Formula: C10 H10 O2

Smiles: C=CCC1=CC2=C(C=C1)OCO2

InChI: InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2

Mass to charge: 180.1015

Retention Time: 1.038
114 Molecular Structure

JR4362000

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C19 H30 O4

Smiles: CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1

InChI: InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3/t16-/m0/s1

Mass to charge: 323.22095

Retention Time: 12.112
115 Molecular Structure

rac-Anhalonidine

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C12 H17 N O3

Smiles: COc1cc2c(c(O)c1OC)C(C)NCC2

InChI: InChI=1S/C12H17NO3/c1-7-10-8(4-5-13-7)6-9(15-2)12(16-3)11(10)14/h6-7,13-14H,4-5H2,1-3H3

Mass to charge: 224.12769

Retention Time: 1.409
116 Molecular Structure

D-PANTOTHENIC ACID

CHEBI ID: CHEBI:46905

PubChem ID: 6613

Chemical Formula: C9 H17 N O5

Smiles: CC(C)(CO)C(C(=O)NCCC(=O)O)O

InChI: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1

Mass to charge: 220.11749

Retention Time: 2.2
117 Molecular Structure

(-)-pinellic acid

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C18 H34 O5

Smiles: CCCCC[C@H](O)[C@@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)O

InChI: InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1

Mass to charge: 348.27371

Retention Time: 7.769
118 Molecular Structure

(3aS,7R,9S,10E,11aR)-3a,4,5,6,7,8,9,11a-Octahydro-7,9-dihydroxy-10-methyl-3,6-bis(methylene)cyclodeca[b]furan-2(3H)-one

CHEBI ID: CHEBI:8856

PubChem ID: 5281497

Chemical Formula: C15 H20 O4

Smiles: CC1=CC2C(CCC(=C)C(CC1O)O)C(=C)C(=O)O2

InChI: InChI=1S/C15H20O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h6,11-14,16-17H,1,3-5,7H2,2H3/b9-6+/t11-,12+,13-,14+/m0/s1

Mass to charge: 247.13228

Retention Time: 8.762
119 Molecular Structure

ADRENALONE

CHEBI ID: CHEBI:134821

PubChem ID: 7436

Chemical Formula: C9 H11 N O3

Smiles: CNCC(=O)C1=CC(=C(C=C1)O)O

InChI: InChI=1S/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,10-12H,5H2,1H3

Mass to charge: 164.07022

Retention Time: 0.945
120 Molecular Structure

(+/-)-Methoprene

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C19 H34 O3

Smiles: COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C

InChI: InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+

Mass to charge: 311.25742

Retention Time: 12.804
121 Molecular Structure

glaziovine

CHEBI ID: NA

PubChem ID: 65631

Chemical Formula: C18 H19 N O3

Smiles: CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C=C4)O)OC

InChI: InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3

Mass to charge: 298.14304

Retention Time: 2.574
122 Molecular Structure

Iridomyrmecin

CHEBI ID: CHEBI:5967

PubChem ID: 442427

Chemical Formula: C10 H16 O2

Smiles: CC1CCC2C1COC(=O)C2C

InChI: InChI=1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m0/s1

Mass to charge: 400.24734

Retention Time: 10.07
123 Molecular Structure

(3alpha,5beta)-3,17-Dihydroxypregnan-20-one

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C21 H34 O3

Smiles: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C

InChI: InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+,21+/m1/s1

Mass to charge: 335.25735

Retention Time: 12.891
124 Molecular Structure

(E)-Ferulic acid

CHEBI ID: CHEBI:17620

PubChem ID: 445858

Chemical Formula: C10 H10 O4

Smiles: COC1=C(C=CC(=C1)C=CC(=O)O)O

InChI: InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+

Mass to charge: 227.09088

Retention Time: 1.17
125 Molecular Structure

neopinone

CHEBI ID: CHEBI:7510

PubChem ID: 12313212

Chemical Formula: C18 H19 N O3

Smiles: CN1CCC23C4C(=O)CC=C2C1CC5=C3C(=C(C=C5)OC)O4

InChI: InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12,17H,5,7-9H2,1-2H3/t12-,17+,18+/m1/s1

Mass to charge: 298.14294

Retention Time: 2.808
126 Molecular Structure

Stiripentol

CHEBI ID: CHEBI:228488

PubChem ID: 5311454

Chemical Formula: C14 H18 O3

Smiles: CC(C)(C)C(C=CC1=CC2=C(C=C1)OCO2)O

InChI: InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5+

Mass to charge: 235.13239

Retention Time: 10.108
127 Molecular Structure

(22E)-Ergosta-5,7,22,24(28)-tetraen-3-ol

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C28 H42 O

Smiles: C=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

InChI: InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18,20,22,24-26,29H,3,11-17H2,1-2,4-6H3/b8-7+/t20-,22?,24-,25+,26+,27+,28-/m1/s1

Mass to charge: 395.32993

Retention Time: 13.103
128 Molecular Structure

Fusicoccin J Aglycone

CHEBI ID: NA

PubChem ID: 57345900

Chemical Formula: C21 H34 O4

Smiles: CC1C2CCC(C2=CC3(C(CC(=C3C(C1O)O)C(C)C)O)C)COC

InChI: InChI=1S/C21H34O4/c1-11(2)15-8-17(22)21(4)9-16-13(10-25-5)6-7-14(16)12(3)19(23)20(24)18(15)21/h9,11-14,17,19-20,22-24H,6-8,10H2,1-5H3/b16-9-/t12-,13-,14+,17+,19-,20-,21+/m1/s1

Mass to charge: 351.25211

Retention Time: 12.03
129 Molecular Structure

Resorcinol

CHEBI ID: CHEBI:27810

PubChem ID: 5054

Chemical Formula: C6 H6 O2

Smiles: C1=CC(=CC(=C1)O)O

InChI: InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H

Mass to charge: 111.04382

Retention Time: 2.34
130 Molecular Structure

Lapachol

CHEBI ID: CHEBI:6377

PubChem ID: 3884

Chemical Formula: C15 H14 O3

Smiles: CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C

InChI: InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,16H,8H2,1-2H3

Mass to charge: 243.10104

Retention Time: 10.356
131 Molecular Structure

Solasodine

CHEBI ID: CHEBI:9190

PubChem ID: 442985

Chemical Formula: C27 H43 N O2

Smiles: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)NC1

InChI: InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

Mass to charge: 414.33588

Retention Time: 7.901
132 Molecular Structure

2-Ammonio-5-oxopentanoate

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C5 H7 N O3

Smiles: [N+]C(CCC=O)C(=O)[O-]

InChI: InChI=1S/C5H7NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2H2,(H,8,9)/q+1/p-1

Mass to charge: 130.04959

Retention Time: 2.404
133 No Image Available

(9E)-9-Octadecenedioate

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C18 H30 O4

Smiles: (9E)-9-Octadecenedioate

InChI: InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)/p-2/b2-1+

Mass to charge: 293.21054

Retention Time: 7.308
134 Molecular Structure

Dihydrophloroglucinol

CHEBI ID: CHEBI:16370

PubChem ID: 361

Chemical Formula: C6 H8 O3

Smiles: C1C(CC(=O)C=C1O)O

InChI: InChI=1S/C6H8O3/c7-4-1-5(8)3-6(9)2-4/h1,6-7,9H,2-3H2

Mass to charge: 129.05431

Retention Time: 1.208
135 Molecular Structure

1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid

CHEBI ID: CHEBI:177632

PubChem ID: 1064

Chemical Formula: C7 H12 O6

Smiles: C1C(C(C(CC1(C(=O)O)O)O)O)O

InChI: InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)

Mass to charge: 193.07024

Retention Time: 1.114
136 Molecular Structure

Talatizamine

CHEBI ID: NA

PubChem ID: 159891

Chemical Formula: C24 H39 N O5

Smiles: CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)OC)COC

InChI: InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3

Mass to charge: 422.28912

Retention Time: 10.139
137 Molecular Structure

2-Hydroxy-6-keto-2,4-heptadienoate

CHEBI ID: NA

PubChem ID: 9776837

Chemical Formula: C7 H8 O4

Smiles: CC(=O)C=CC=C(C(=O)O)O

InChI: InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b3-2-,6-4+

Mass to charge: 174.0757

Retention Time: 1.132
138 Molecular Structure

Ononin

CHEBI ID: CHEBI:7775

PubChem ID: 442813

Chemical Formula: C22 H22 O9

Smiles: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O

InChI: InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1

Mass to charge: 413.12231

Retention Time: 6.954
139 Molecular Structure

H3HP-DO3A

CHEBI ID: CHEBI:37387

PubChem ID: 60715

Chemical Formula: C17 H32 N4 O7

Smiles: CC(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O

InChI: InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)

Mass to charge: 867.46802

Retention Time: 10.963
140 Molecular Structure

2,3,4,5-tetrahydrodipicolinic acid

CHEBI ID: CHEBI:32976

PubChem ID: 632

Chemical Formula: C7 H9 N O4

Smiles: C1CC(N=C(C1)C(=O)O)C(=O)O

InChI: InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)

Mass to charge: 172.06004

Retention Time: 2.4
141 Molecular Structure

Myxalamid A

CHEBI ID: NA

PubChem ID: 6440913

Chemical Formula: C26 H41 N O3

Smiles: CCC(C)C=C(C)C(C(C)C=C(C)C=CC=CC=CC=C(C)C(=O)NC(C)CO)O

InChI: InChI=1S/C26H41NO3/c1-8-19(2)16-22(5)25(29)23(6)17-20(3)14-12-10-9-11-13-15-21(4)26(30)27-24(7)18-28/h9-17,19,23-25,28-29H,8,18H2,1-7H3,(H,27,30)/b10-9-,13-11+,14-12+,20-17+,21-15+,22-16+/t19-,23+,24-,25-/m0/s1

Mass to charge: 416.31491

Retention Time: 12.973
142 Molecular Structure

SL3675000

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C18 H30 O

Smiles: CCCCCCCCCCCCc1ccc(O)cc1

InChI: InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16,19H,2-12H2,1H3

Mass to charge: 280.26282

Retention Time: 12.565
143 Molecular Structure

(-)-Podophyllotoxin

CHEBI ID: CHEBI:50305

PubChem ID: 10607

Chemical Formula: C22 H22 O8

Smiles: COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O

InChI: InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1

Mass to charge: 415.13788

Retention Time: 8.197
144 Molecular Structure

(-)-Oxymorphone

CHEBI ID: CHEBI:7865

PubChem ID: 5284604

Chemical Formula: C17 H19 N O4

Smiles: CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O

InChI: InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1

Mass to charge: 302.13794

Retention Time: 2.704
145 Molecular Structure

Naltrexone

CHEBI ID: CHEBI:7465

PubChem ID: 5360515

Chemical Formula: C20 H23 N O4

Smiles: C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)O

InChI: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1

Mass to charge: 342.16913

Retention Time: 14.969
146 Molecular Structure

MFCD01182773

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C10 H13 N O

Smiles: CCNC(=O)Cc1ccccc1

InChI: InChI=1S/C10H13NO/c1-2-11-10(12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)

Mass to charge: 164.10666

Retention Time: 2.366
147 Molecular Structure

Benzosemiquinone

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C6 H6 O2

Smiles: O=C1C=CC(O)C=C1

InChI: InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-5,7H

Mass to charge: 111.04378

Retention Time: 1.209
148 Molecular Structure

MHPG

CHEBI ID: CHEBI:1576

PubChem ID: 10805

Chemical Formula: C9 H12 O4

Smiles: COC1=C(C=CC(=C1)C(CO)O)O

InChI: InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3

Mass to charge: 167.0699

Retention Time: 1.913
149 Molecular Structure

Dichloroacetic acid

CHEBI ID: CHEBI:36386

PubChem ID: 6597

Chemical Formula: C2 H2 Cl2 O2

Smiles: C(C(=O)O)(Cl)Cl

InChI: InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)

Mass to charge: 128.95052

Retention Time: 14.682
150 Molecular Structure

12,13-DiHOME

CHEBI ID: CHEBI:72665

PubChem ID: 10236635

Chemical Formula: C18 H34 O4

Smiles: CCCCCC(C(CC=CCCCCCCCC(=O)O)O)O

InChI: InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-

Mass to charge: 297.24167

Retention Time: 10.275
151 Molecular Structure

(1S,2R)-2,3,3a,4,5,7,12b,12c-Octahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diyl diacetate

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C20 H23 N O6

Smiles: CC(=O)O[C@@H]1CC2CCN3Cc4cc5c(cc4C(C23)[C@@H]1OC(C)=O)OCO5

InChI: InChI=1S/C20H23NO6/c1-10(22)26-17-5-12-3-4-21-8-13-6-15-16(25-9-24-15)7-14(13)18(19(12)21)20(17)27-11(2)23/h6-7,12,17-20H,3-5,8-9H2,1-2H3/t12?,17-,18?,19?,20-/m1/s1

Mass to charge: 374.15909

Retention Time: 2.267
152 Molecular Structure

MFCD00083305

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C18 H28 O2

Smiles: CCCCCCCCCCC1=CC(=O)C(C)=C(C)C1=O

InChI: InChI=1S/C18H28O2/c1-4-5-6-7-8-9-10-11-12-16-13-17(19)14(2)15(3)18(16)20/h13H,4-12H2,1-3H3

Mass to charge: 309.24173

Retention Time: 12.241
153 Molecular Structure

Alpha-Linolenic acid

CHEBI ID: CHEBI:27432

PubChem ID: 5280934

Chemical Formula: C18 H30 O2

Smiles: CCC=CCC=CCC=CCCCCCCCC(=O)O

InChI: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-

Mass to charge: 279.23123

Retention Time: 10.275
154 Molecular Structure

YANGAMBIN

CHEBI ID: CHEBI:10088

PubChem ID: 443028

Chemical Formula: C24 H30 O8

Smiles: COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC

InChI: InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21+,22+/m0/s1

Mass to charge: 429.18979

Retention Time: 8.954
155 Molecular Structure

Levomefolic acid

CHEBI ID: CHEBI:15641

PubChem ID: 135398561

Chemical Formula: C20 H25 N7 O6

Smiles: CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

InChI: InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1

Mass to charge: 460.19556

Retention Time: 0.954
156 Molecular Structure

4-Oxo-4-(3-pyridyl)butyric acid

CHEBI ID: CHEBI:66951

PubChem ID: 437

Chemical Formula: C9 H9 N O3

Smiles: C1=CC(=CN=C1)C(=O)CCC(=O)O

InChI: InChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)

Mass to charge: 180.06511

Retention Time: 2.701
157 Molecular Structure

17beta-Carbomethoxyandrost-5-en-3beta-ol

CHEBI ID: CHEBI:79906

PubChem ID: 251868

Chemical Formula: C21 H32 O3

Smiles: CC12CCC3C(C1CCC2C(=O)OC)CC=C4C3(CCC(C4)O)C

InChI: InChI=1S/C21H32O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h4,14-18,22H,5-12H2,1-3H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1

Mass to charge: 365.26788

Retention Time: 12.236
158 Molecular Structure

(-)-L-Carnitine

CHEBI ID: CHEBI:16347

PubChem ID: 10917

Chemical Formula: C7 H15 N O3

Smiles: C[N+](C)(C)CC(CC(=O)[O-])O

InChI: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1

Mass to charge: 162.11211

Retention Time: 0.896
159 Molecular Structure

Tandutinib

CHEBI ID: CHEBI:90237

PubChem ID: 3038522

Chemical Formula: C31 H42 N6 O4

Smiles: CC(C)OC1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=NC=NC4=CC(=C(C=C43)OC)OCCCN5CCCCC5

InChI: InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)

Mass to charge: 597.29694

Retention Time: 11.647
160 Molecular Structure

Prenortestosterone

CHEBI ID: CHEBI:79759

PubChem ID: 235672

Chemical Formula: C18 H26 O2

Smiles: CC12CCC3C(C1CCC2O)CCC4=C3CCC(=O)C4

InChI: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h14-17,20H,2-10H2,1H3/t14-,15-,16+,17+,18+/m1/s1

Mass to charge: 275.19986

Retention Time: 9.938
161 Molecular Structure

Pretetramid

CHEBI ID: CHEBI:81646

PubChem ID: 12305708

Chemical Formula: C19 H13 N O6

Smiles: C1=CC2=CC3=CC4=CC(=C(C(=C4C(=C3C(=C2C(=C1)O)O)O)O)C(=O)N)O

InChI: InChI=1S/C19H13NO6/c20-19(26)15-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)16(23)13(8)17(24)14(9)18(15)25/h1-6,21-25H,(H2,20,26)

Mass to charge: 352.0809

Retention Time: 7.884
162 Molecular Structure

N-benzoyl-4-methoxyanthranilic acid

CHEBI ID: CHEBI:28609

PubChem ID: 440258

Chemical Formula: C15 H13 N O4

Smiles: COC1=CC(=C(C=C1)C(=O)O)NC(=O)C2=CC=CC=C2

InChI: InChI=1S/C15H13NO4/c1-20-11-7-8-12(15(18)19)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)(H,18,19)

Mass to charge: 272.09116

Retention Time: 2.745
163 Molecular Structure

?-terpinyl propionate

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C13 H22 O2

Smiles: CCC(=O)OC(C)(C)C1CC=C(C)CC1

InChI: InChI=1S/C13H22O2/c1-5-12(14)15-13(3,4)11-8-6-10(2)7-9-11/h6,11H,5,7-9H2,1-4H3

Mass to charge: 228.19536

Retention Time: 8.66
164 Molecular Structure

9(S)-HPODE

CHEBI ID: CHEBI:34498

PubChem ID: 9548877

Chemical Formula: C18 H32 O4

Smiles: CCCCCC=CC=CC(CCCCCCCC(=O)O)OO

InChI: InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6-,14-11+/t17-/m1/s1

Mass to charge: 295.2261

Retention Time: 9.674
165 Molecular Structure

Trigonelline

CHEBI ID: CHEBI:18123

PubChem ID: 5570

Chemical Formula: C7 H7 N O2

Smiles: C[N+]1=CC=CC(=C1)C(=O)[O-]

InChI: InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3

Mass to charge: 138.05461

Retention Time: 1.001
166 Molecular Structure

5-(Hydroxymethyl)-2-methyl-4-pyrimidinol

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C6 H8 N2 O2

Smiles: Cc1ncc(CO)c(O)n1

InChI: InChI=1S/C6H8N2O2/c1-4-7-2-5(3-9)6(10)8-4/h2,9H,3H2,1H3,(H,7,8,10)

Mass to charge: 124.03902

Retention Time: 1.155
167 Molecular Structure

cis,trans-4-hydroxymuconic semialdehyde

CHEBI ID: CHEBI:18301

PubChem ID: 5280969

Chemical Formula: C6 H6 O4

Smiles: C(=CC(=O)O)C(=O)C=CO

InChI: InChI=1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,7H,(H,9,10)/b2-1-,4-3+

Mass to charge: 143.03357

Retention Time: 1.335
168 Molecular Structure

N-Phenyl-1-naphthalenamine

CHEBI ID: CHEBI:34876

PubChem ID: 7013

Chemical Formula: C16 H13 N

Smiles: C1=CC=C(C=C1)NC2=CC=CC3=CC=CC=C32

InChI: InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H

Mass to charge: 220.11166

Retention Time: 11.344
169 Molecular Structure

Lorbamate

CHEBI ID: NA

PubChem ID: 32322

Chemical Formula: C12 H22 N2 O4

Smiles: CCCC(C)(COC(=O)N)COC(=O)NC1CC1

InChI: InChI=1S/C12H22N2O4/c1-3-6-12(2,7-17-10(13)15)8-18-11(16)14-9-4-5-9/h9H,3-8H2,1-2H3,(H2,13,15)(H,14,16)

Mass to charge: 241.15417

Retention Time: 1.472
170 Molecular Structure

(8S,9Z)-9-Heptadecene-4,6-diyne-1,8-diol

CHEBI ID: CHEBI:138869

PubChem ID: 10753985

Chemical Formula: C17 H26 O2

Smiles: CCCCCCCC=CC(C#CC#CCCCO)O

InChI: InChI=1S/C17H26O2/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18/h11,14,17-19H,2-6,8,10,13,16H2,1H3/b14-11-/t17-/m0/s1

Mass to charge: 295.22601

Retention Time: 12.168
171 Molecular Structure

Erucic acid

CHEBI ID: CHEBI:28792

PubChem ID: 5281116

Chemical Formula: C22 H42 O2

Smiles: CCCCCCCCC=CCCCCCCCCCCCC(=O)O

InChI: InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-

Mass to charge: 339.32513

Retention Time: 13.636
172 Molecular Structure

Dehydrovomifoliol

CHEBI ID: CHEBI:4372

PubChem ID: 688492

Chemical Formula: C13 H18 O3

Smiles: CC1=CC(=O)CC(C1(C=CC(=O)C)O)(C)C

InChI: InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m1/s1

Mass to charge: 223.13245

Retention Time: 8.976
173 Molecular Structure

2-Deoxypentose

CHEBI ID: CHEBI:131350

PubChem ID: 10786

Chemical Formula: C5 H10 O4

Smiles: C(C=O)C(C(CO)O)O

InChI: InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2

Mass to charge: 117.05436

Retention Time: 1.083
174 Molecular Structure

Pivagabine

CHEBI ID: CHEBI:134834

PubChem ID: 68888

Chemical Formula: C9 H17 N O3

Smiles: CC(C)(C)C(=O)NCCCC(=O)O

InChI: InChI=1S/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)

Mass to charge: 229.15419

Retention Time: 1.162
175 Molecular Structure

N-Acetylleucylleucine

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C14 H26 N2 O4

Smiles: CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O

InChI: InChI=1S/C14H26N2O4/c1-8(2)6-11(15-10(5)17)13(18)16-12(14(19)20)7-9(3)4/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)

Mass to charge: 287.19589

Retention Time: 2.194
176 Molecular Structure

DOA

CHEBI ID: CHEBI:34675

PubChem ID: 7641

Chemical Formula: C22 H42 O4

Smiles: CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC

InChI: InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3

Mass to charge: 393.29672

Retention Time: 14.114
177 Molecular Structure

2-Isobutoxynaphthalene

CHEBI ID: CHEBI:172440

PubChem ID: 16582

Chemical Formula: C14 H16 O

Smiles: CC(C)COC1=CC2=CC=CC=C2C=C1

InChI: InChI=1S/C14H16O/c1-11(2)10-15-14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11H,10H2,1-2H3

Mass to charge: 201.12701

Retention Time: 10.567
178 Molecular Structure

3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone

CHEBI ID: CHEBI:15951

PubChem ID: 441269

Chemical Formula: C11 H14 O4

Smiles: CC(C)CC(=O)C1=C(C=C(C=C1O)O)O

InChI: InChI=1S/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3

Mass to charge: 462.21106

Retention Time: 3.014
179 Molecular Structure

tretoquinol

CHEBI ID: CHEBI:135461

PubChem ID: 65772

Chemical Formula: C19 H23 N O5

Smiles: COC1=CC(=CC(=C1OC)OC)CC2C3=CC(=C(C=C3CCN2)O)O

InChI: InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3/t14-/m0/s1

Mass to charge: 328.15347

Retention Time: 2.816
180 Molecular Structure

1,2:4,5-Dianhydro-1-(7-carboxyheptyl)-3-deoxy-5-pentylpentitol

CHEBI ID: CHEBI:34500

PubChem ID: 18172

Chemical Formula: C18 H32 O4

Smiles: CCCCCC1C(O1)CC2C(O2)CCCCCCCC(=O)O

InChI: InChI=1S/C18H32O4/c1-2-3-7-10-14-16(21-14)13-17-15(22-17)11-8-5-4-6-9-12-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)

Mass to charge: 313.23679

Retention Time: 8.676
181 Molecular Structure

Mitoxantrone

CHEBI ID: CHEBI:50729

PubChem ID: 4212

Chemical Formula: C22 H28 N4 O6

Smiles: C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO

InChI: InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2

Mass to charge: 443.19171

Retention Time: 9.915
182 Molecular Structure

testolic acid

CHEBI ID: CHEBI:17525

PubChem ID: 439534

Chemical Formula: C19 H28 O4

Smiles: CC12CCC(=O)C=C1CCC3C2CCC(C3CCC(=O)O)(C)O

InChI: InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/t14-,15+,16+,18+,19+/m1/s1

Mass to charge: 321.20532

Retention Time: 10.729
183 Molecular Structure

senkyunolide B

CHEBI ID: CHEBI:1458

PubChem ID: 5281559

Chemical Formula: C12 H12 O3

Smiles: CCCC=C1C2=C(C(=CC=C2)O)C(=O)O1

InChI: InChI=1S/C12H12O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-7,13H,2-3H2,1H3/b10-7-

Mass to charge: 205.08546

Retention Time: 7.702
184 Molecular Structure

RG3715000

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C20 H38 O2

Smiles: CCCCCCCC/C=C\CCCCCCCC(=O)OCC

InChI: InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11-

Mass to charge: 311.29376

Retention Time: 12.889
185 Molecular Structure

13-(beta-D-glucosyloxy)docosanoic acid

CHEBI ID: CHEBI:36486

PubChem ID: 440222

Chemical Formula: C28 H54 O8

Smiles: CCCCCCCCCC(CCCCCCCCCCCC(=O)O)OC1C(C(C(C(O1)CO)O)O)O

InChI: InChI=1S/C28H54O8/c1-2-3-4-5-9-12-15-18-22(35-28-27(34)26(33)25(32)23(21-29)36-28)19-16-13-10-7-6-8-11-14-17-20-24(30)31/h22-23,25-29,32-34H,2-21H2,1H3,(H,30,31)/t22?,23-,25-,26+,27-,28-/m1/s1

Mass to charge: 501.37714

Retention Time: 12.313
186 Molecular Structure

(4E,6E)-1-(3,4-Dihydroxyphenyl)-7-phenyl-4,6-heptadien-3-one

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C19 H18 O3

Smiles: O=C(/C=C/C=C/c1ccccc1)CCc1ccc(O)c(O)c1

InChI: InChI=1S/C19H18O3/c20-17(9-5-4-8-15-6-2-1-3-7-15)12-10-16-11-13-18(21)19(22)14-16/h1-9,11,13-14,21-22H,10,12H2/b8-4+,9-5+

Mass to charge: 327.15839

Retention Time: 4.284
187 Molecular Structure

pC-HSL

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C13 H13 N O4

Smiles: O=C(/C=C/c1ccc(O)cc1)N[C@H]1CCOC1=O

InChI: InChI=1S/C13H13NO4/c15-10-4-1-9(2-5-10)3-6-12(16)14-11-7-8-18-13(11)17/h1-6,11,15H,7-8H2,(H,14,16)/b6-3+/t11-/m0/s1

Mass to charge: 248.09108

Retention Time: 2.722
188 Molecular Structure

3-Hydroxystachydrine

CHEBI ID: CHEBI:1556

PubChem ID: 46173781

Chemical Formula: C7 H13 N O3

Smiles: C[N+]1(CCC(C1C(=O)[O-])O)C

InChI: InChI=1S/C7H13NO3/c1-8(2)4-3-5(9)6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5?,6-/m0/s1

Mass to charge: 160.09648

Retention Time: 2.11
189 Molecular Structure

Methyl (3aR,5Z,9E,11aS)-10-methyl-3-methylene-2-oxo-2,3,3a,4,7,8,11,11a-octahydrocyclodeca[b]furan-6-carboxylate

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C16 H20 O4

Smiles: C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C(=O)OC)=C/C[C@H]12

InChI: InChI=1S/C16H20O4/c1-10-5-4-6-12(16(18)19-3)7-8-13-11(2)15(17)20-14(13)9-10/h5,7,13-14H,2,4,6,8-9H2,1,3H3/b10-5+,12-7-/t13-,14+/m1/s1

Mass to charge: 277.14285

Retention Time: 10.48
190 Molecular Structure

3-(4-Methoxyphenyl)-5-methyl-1H-pyrrole-2-carbaldehyde

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C13 H13 N O2

Smiles: COc1ccc(-c2cc(C)[nH]c2C=O)cc1

InChI: InChI=1S/C13H13NO2/c1-9-7-12(13(8-15)14-9)10-3-5-11(16-2)6-4-10/h3-8,14H,1-2H3

Mass to charge: 216.10152

Retention Time: 2.36
191 Molecular Structure

cis-acetylacrylic acid

CHEBI ID: CHEBI:28993

PubChem ID: 5281015

Chemical Formula: C5 H6 O3

Smiles: CC(=O)C=CC(=O)O

InChI: InChI=1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/b3-2-

Mass to charge: 115.03871

Retention Time: 2.407
192 Molecular Structure

Herniarin

CHEBI ID: CHEBI:5679

PubChem ID: 10748

Chemical Formula: C10 H8 O3

Smiles: COC1=CC2=C(C=C1)C=CC(=O)O2

InChI: InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3

Mass to charge: 209.08043

Retention Time: 1.558
193 Molecular Structure

6 beta hydroxy testosterone

CHEBI ID: CHEBI:34477

PubChem ID: 65543

Chemical Formula: C19 H28 O3

Smiles: CC12CCC3C(C1CCC2O)CC(C4=CC(=O)CCC34C)O

InChI: InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18+,19-/m0/s1

Mass to charge: 305.21045

Retention Time: 10.365
194 Molecular Structure

L-Fucono-1,5-lactone

CHEBI ID: CHEBI:81457

PubChem ID: 445948

Chemical Formula: C6 H10 O5

Smiles: CC1C(C(C(C(=O)O1)O)O)O

InChI: InChI=1S/C6H10O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-5,7-9H,1H3/t2-,3+,4+,5-/m0/s1

Mass to charge: 145.04921

Retention Time: 1.341
195 Molecular Structure

Tetrahydrodeoxycorticosterone

CHEBI ID: NA

PubChem ID: 9974162

Chemical Formula: C21 H34 O3

Smiles: CC12CCC(CC1CCC3C2CCC4(C3CCC4C(=O)CO)C)O

InChI: InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14-,15+,16+,17+,18-,20+,21+/m1/s1

Mass to charge: 335.25739

Retention Time: 12.82
196 Molecular Structure

2-Hydroxyethylclavam

CHEBI ID: CHEBI:81030

PubChem ID: 133204

Chemical Formula: C7 H11 N O3

Smiles: C1C2N(C1=O)CC(O2)CCO

InChI: InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2/t5-,7-/m0/s1

Mass to charge: 158.0808

Retention Time: 2.636
197 Molecular Structure

alpha-(4-methoxyphenyl)-6-methyl-2-pyridineacrylic acid

CHEBI ID: CHEBI:74085

PubChem ID: 6300471

Chemical Formula: C16 H15 N O3

Smiles: CC1=NC(=CC=C1)C=C(C2=CC=C(C=C2)OC)C(=O)O

InChI: InChI=1S/C16H15NO3/c1-11-4-3-5-13(17-11)10-15(16(18)19)12-6-8-14(20-2)9-7-12/h3-10H,1-2H3,(H,18,19)/b15-10-

Mass to charge: 270.11188

Retention Time: 7.479
198 Molecular Structure

diacetylmorphine

CHEBI ID: CHEBI:27808

PubChem ID: 5462328

Chemical Formula: C21 H23 N O5

Smiles: CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC(=O)C)CCN3C

InChI: InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1

Mass to charge: 370.16397

Retention Time: 3.482
199 Molecular Structure

6-Desmethylmonacolin J

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C18 H26 O4

Smiles: C[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1

InChI: InChI=1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3/t11-,13+,14+,15-,16-,18-/m0/s1

Mass to charge: 307.18967

Retention Time: 9.299
200 Molecular Structure

Osthol

CHEBI ID: CHEBI:69832

PubChem ID: 10228

Chemical Formula: C15 H16 O3

Smiles: CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C

InChI: InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3

Mass to charge: 245.11673

Retention Time: 10.479
201 Molecular Structure

Myxalamid B

CHEBI ID: CHEBI:31873

PubChem ID: 5282085

Chemical Formula: C25 H39 N O3

Smiles: CC(C)C=C(C)C(C(C)C=C(C)C=CC=CC=CC=C(C)C(=O)NC(C)CO)O

InChI: InChI=1S/C25H39NO3/c1-18(2)15-21(5)24(28)22(6)16-19(3)13-11-9-8-10-12-14-20(4)25(29)26-23(7)17-27/h8-16,18,22-24,27-28H,17H2,1-7H3,(H,26,29)/b9-8-,12-10+,13-11+,19-16+,20-14+,21-15+/t22-,23+,24+/m1/s1

Mass to charge: 402.29941

Retention Time: 12.697
202 Molecular Structure

Cunaniol

CHEBI ID: NA

PubChem ID: 6445069

Chemical Formula: C14 H14 O2

Smiles: CC#CC#CC#CC=CC1C(CCCO1)O

InChI: InChI=1S/C14H14O2/c1-2-3-4-5-6-7-8-11-14-13(15)10-9-12-16-14/h8,11,13-15H,9-10,12H2,1H3/b11-8-/t13-,14+/m0/s1

Mass to charge: 215.1062

Retention Time: 10.509
203 Molecular Structure

4'-Hydroxy-3'-prenylacetophenone

CHEBI ID: CHEBI:228382

PubChem ID: 442916

Chemical Formula: C13 H16 O2

Smiles: CC(=CCC1=C(C=CC(=C1)C(=O)C)O)C

InChI: InChI=1S/C13H16O2/c1-9(2)4-5-12-8-11(10(3)14)6-7-13(12)15/h4,6-8,15H,5H2,1-3H3

Mass to charge: 205.12187

Retention Time: 4.301
204 Molecular Structure

Sedanolide

CHEBI ID: CHEBI:167849

PubChem ID: 5018391

Chemical Formula: C12 H18 O2

Smiles: CCCCC1C2CCCC=C2C(=O)O1

InChI: InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3

Mass to charge: 227.16368

Retention Time: 9.326
205 Molecular Structure

(2S)-2-Amino-4-hexynoic acid

CHEBI ID: NA

PubChem ID: 10654237

Chemical Formula: C6 H9 N O2

Smiles: CC#CCC(C(=O)O)N

InChI: InChI=1S/C6H9NO2/c1-2-3-4-5(7)6(8)9/h5H,4,7H2,1H3,(H,8,9)/t5-/m0/s1

Mass to charge: 128.07031

Retention Time: 1.848
206 Molecular Structure

Acremoauxin A

CHEBI ID: CHEBI:2431

PubChem ID: 441556

Chemical Formula: C16 H21 N O6

Smiles: CC(C1=CNC2=CC=CC=C21)C(=O)OCC(C(C(CO)O)O)O

InChI: InChI=1S/C16H21NO6/c1-9(11-6-17-12-5-3-2-4-10(11)12)16(22)23-8-14(20)15(21)13(19)7-18/h2-6,9,13-15,17-21H,7-8H2,1H3/t9-,13-,14-,15-/m1/s1

Mass to charge: 324.14352

Retention Time: 2.122
207 Molecular Structure

MFCD00051313

CHEBI ID: CHEBI:34439

PubChem ID: 17132

Chemical Formula: C12 H18 O

Smiles: CCCCCCC1=CC=C(C=C1)O

InChI: InChI=1S/C12H18O/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10,13H,2-6H2,1H3

Mass to charge: 179.14262

Retention Time: 11.43
208 Molecular Structure

Traumatin

CHEBI ID: CHEBI:19144

PubChem ID: 5312889

Chemical Formula: C12 H20 O3

Smiles: C(CCCCC(=O)O)CCCC=CC=O

InChI: InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/b9-7+

Mass to charge: 195.13753

Retention Time: 7.763
209 Molecular Structure

Hexadecasphinganine

CHEBI ID: CHEBI:71050

PubChem ID: 656816

Chemical Formula: C16 H35 N O2

Smiles: CCCCCCCCCCCCCC(C(CO)N)O

InChI: InChI=1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)15(17)14-18/h15-16,18-19H,2-14,17H2,1H3/t15-,16+/m0/s1

Mass to charge: 274.27347

Retention Time: 8.738
210 Molecular Structure

A-12(13)-EpODE

CHEBI ID: CHEBI:88462

PubChem ID: 16061061

Chemical Formula: C18 H30 O3

Smiles: CCC=CCC1C(O1)CC=CCCCCCCCC(=O)O

InChI: InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/b10-3-,11-8-

Mass to charge: 295.22614

Retention Time: 8.675
211 Molecular Structure

Cyperine

CHEBI ID: CHEBI:4041

PubChem ID: 182142

Chemical Formula: C15 H16 O4

Smiles: CC1=CC(=CC(=C1)OC2=C(C=C(C=C2C)OC)O)O

InChI: InChI=1S/C15H16O4/c1-9-4-11(16)7-13(5-9)19-15-10(2)6-12(18-3)8-14(15)17/h4-8,16-17H,1-3H3

Mass to charge: 302.13815

Retention Time: 7.212
212 Molecular Structure

1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine

CHEBI ID: CHEBI:73851

PubChem ID: 24779461

Chemical Formula: C24 H48 N O7 P

Smiles: CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O

InChI: InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h10-11,23,26H,5-9,12-22H2,1-4H3/b11-10-/t23-/m1/s1

Mass to charge: 494.32321

Retention Time: 11.339
213 Molecular Structure

laurolistine

CHEBI ID: CHEBI:66557

PubChem ID: 22179

Chemical Formula: C18 H19 N O4

Smiles: COC1=C(C=C2CC3C4=C(C2=C1)C(=C(C=C4CCN3)O)OC)O

InChI: InChI=1S/C18H19NO4/c1-22-15-8-11-10(7-13(15)20)5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3/t12-/m0/s1

Mass to charge: 346.16415

Retention Time: 2.589
214 Molecular Structure

Methyl 3-indolylacetate

CHEBI ID: CHEBI:72782

PubChem ID: 74706

Chemical Formula: C11 H11 N O2

Smiles: COC(=O)CC1=CNC2=CC=CC=C21

InChI: InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3

Mass to charge: 190.08589

Retention Time: 1.06
215 Molecular Structure

Thalsimine

CHEBI ID: CHEBI:9515

PubChem ID: 362568

Chemical Formula: C38 H40 N2 O7

Smiles: CN1CCC2=C3C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC3=C(C(=C2OC)OC)OC)OC)C=C5

InChI: InChI=1S/C38H40N2O7/c1-40-16-14-26-34-29(40)18-23-9-12-30(41-2)32(19-23)46-25-10-7-22(8-11-25)17-28-27-21-33(31(42-3)20-24(27)13-15-39-28)47-36(34)38(45-6)37(44-5)35(26)43-4/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m0/s1

Mass to charge: 637.28955

Retention Time: 7.152
216 Molecular Structure

4-O-Acetyl-2-deoxy-2-[(Z)-(1-hydroxyethylidene)amino]-alpha-D-mannopyranose

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C10 H17 N O7

Smiles: CC(=O)O[C@H]1[C@H](O)[C@H](/N=C(/C)O)[C@@H](O)O[C@@H]1CO

InChI: InChI=1S/C10H17NO7/c1-4(13)11-7-8(15)9(17-5(2)14)6(3-12)18-10(7)16/h6-10,12,15-16H,3H2,1-2H3,(H,11,13)/t6-,7+,8-,9-,10+/m1/s1

Mass to charge: 246.09665

Retention Time: 1.334
217 Molecular Structure

coniferyl aldehyde

CHEBI ID: CHEBI:16547

PubChem ID: 5280536

Chemical Formula: C10 H10 O3

Smiles: COC1=C(C=CC(=C1)C=CC=O)O

InChI: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+

Mass to charge: 179.06987

Retention Time: 1.439
218 Molecular Structure

6-Isopropenyl-4,4a-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene

CHEBI ID: NA

PubChem ID: 2237

Chemical Formula: C15 H24

Smiles: CC1CCCC2=CCC(CC12C)C(=C)C

InChI: InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3

Mass to charge: 205.19469

Retention Time: 11.534
219 Molecular Structure

Aniracetam

CHEBI ID: CHEBI:47943

PubChem ID: 2196

Chemical Formula: C12 H13 N O3

Smiles: COC1=CC=C(C=C1)C(=O)N2CCCC2=O

InChI: InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3

Mass to charge: 252.12248

Retention Time: 1.964
220 Molecular Structure

L-(+)-norleucine

CHEBI ID: CHEBI:18347

PubChem ID: 21236

Chemical Formula: C6 H13 N O2

Smiles: CCCCC(C(=O)O)N

InChI: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1

Mass to charge: 132.10161

Retention Time: 1.391
221 Molecular Structure

Shogaol

CHEBI ID: CHEBI:10138

PubChem ID: 5281794

Chemical Formula: C17 H24 O3

Smiles: CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC

InChI: InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7+

Mass to charge: 277.17923

Retention Time: 11.163
222 Molecular Structure

Carboprost

CHEBI ID: CHEBI:3403

PubChem ID: 5281075

Chemical Formula: C21 H36 O5

Smiles: CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O

InChI: InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21+/m1/s1

Mass to charge: 351.25226

Retention Time: 10.903
223 Molecular Structure

2-Amino-6-hydroxyaminopurine

CHEBI ID: CHEBI:78685

PubChem ID: 101513

Chemical Formula: C5 H6 N6 O

Smiles: C1=NC2=C(N1)C(=NC(=N2)N)NO

InChI: InChI=1S/C5H6N6O/c6-5-9-3-2(7-1-8-3)4(10-5)11-12/h1,12H,(H4,6,7,8,9,10,11)

Mass to charge: 165.05347

Retention Time: 4.652
224 Molecular Structure

9-HOTrE

CHEBI ID: CHEBI:72625

PubChem ID: 10447175

Chemical Formula: C18 H30 O3

Smiles: CCC=CCC=CC=CC(CCCCCCCC(=O)O)O

InChI: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+

Mass to charge: 327.25226

Retention Time: 10.208
225 Molecular Structure

Tributyl citrate acetate

CHEBI ID: CHEBI:168067

PubChem ID: 6505

Chemical Formula: C20 H34 O8

Smiles: CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C

InChI: InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3

Mass to charge: 403.23172

Retention Time: 12.259
226 Molecular Structure

biopterin

CHEBI ID: CHEBI:41183

PubChem ID: 135449517

Chemical Formula: C9 H11 N5 O3

Smiles: CC(C(C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O

InChI: InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m1/s1

Mass to charge: 238.09302

Retention Time: 2.374
227 Molecular Structure

Aucubin

CHEBI ID: CHEBI:69796

PubChem ID: 91458

Chemical Formula: C15 H22 O9

Smiles: C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O

InChI: InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1

Mass to charge: 364.15955

Retention Time: 1.942
228 Molecular Structure

6-Decylubiquinol

CHEBI ID: CHEBI:52021

PubChem ID: 11954189

Chemical Formula: C19 H32 O4

Smiles: CCCCCCCCCCC1=C(C(=C(C(=C1O)OC)OC)O)C

InChI: InChI=1S/C19H32O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h20-21H,5-13H2,1-4H3

Mass to charge: 325.23666

Retention Time: 11.511
229 Molecular Structure

1'-Acetoxyeugenol acetate

CHEBI ID: NA

PubChem ID: 4484222

Chemical Formula: C14 H16 O5

Smiles: CC(=O)OC1=C(C=C(C=C1)C(C=C)OC(=O)C)OC

InChI: InChI=1S/C14H16O5/c1-5-12(18-9(2)15)11-6-7-13(19-10(3)16)14(8-11)17-4/h5-8,12H,1H2,2-4H3

Mass to charge: 265.10645

Retention Time: 5.058
230 Molecular Structure

Gingerdione

CHEBI ID: CHEBI:10135

PubChem ID: 162952

Chemical Formula: C17 H24 O4

Smiles: CCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC

InChI: InChI=1S/C17H24O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,20H,3-7,9,12H2,1-2H3

Mass to charge: 648.35175

Retention Time: 7.798
231 Molecular Structure

Cnidilide

CHEBI ID: CHEBI:80808

PubChem ID: 160710

Chemical Formula: C12 H18 O2

Smiles: CCCCC1C2CCC=CC2C(=O)O1

InChI: InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,9-11H,2-4,6,8H2,1H3/t9-,10+,11-/m0/s1

Mass to charge: 227.16373

Retention Time: 8.853
232 Molecular Structure

Meglutol

CHEBI ID: CHEBI:16831

PubChem ID: 1662

Chemical Formula: C6 H10 O5

Smiles: CC(CC(=O)O)(CC(=O)O)O

InChI: InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)

Mass to charge: 145.04916

Retention Time: 1.116
233 Molecular Structure

Salsolinol

CHEBI ID: CHEBI:113

PubChem ID: 91588

Chemical Formula: C10 H13 N O2

Smiles: CC1C2=CC(=C(C=C2CCN1)O)O

InChI: InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1

Mass to charge: 180.10155

Retention Time: 2.342
234 Molecular Structure

(1R,2S)-1,2-Dihydro-7-methyl-1,2-naphthalenediol

CHEBI ID: CHEBI:192696

PubChem ID: 656877

Chemical Formula: C11 H12 O2

Smiles: CC1=CC2=C(C=CC(C2O)O)C=C1

InChI: InChI=1S/C11H12O2/c1-7-2-3-8-4-5-10(12)11(13)9(8)6-7/h2-6,10-13H,1H3/t10-,11+/m0/s1

Mass to charge: 194.11714

Retention Time: 1.813
235 Molecular Structure

APAZIQUONE

CHEBI ID: CHEBI:177558

PubChem ID: 5813717

Chemical Formula: C15 H16 N2 O4

Smiles: CN1C(=C(C2=C1C(=O)C=C(C2=O)N3CC3)CO)C=CCO

InChI: InChI=1S/C15H16N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h2-3,7,18-19H,4-6,8H2,1H3/b3-2+

Mass to charge: 321.1438

Retention Time: 2.188
236 Molecular Structure

Methyl 4-(5-hydroxy-1-methyl-2-pyrrolidinyl)-3-oxobutanoate

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C10 H17 N O4

Smiles: COC(=O)CC(=O)CC1CCC(O)N1C

InChI: InChI=1S/C10H17NO4/c1-11-7(3-4-9(11)13)5-8(12)6-10(14)15-2/h7,9,13H,3-6H2,1-2H3

Mass to charge: 216.12251

Retention Time: 3.066
237 Molecular Structure

2,3-dihydroxy-2,3-dihydrobenzoic acid

CHEBI ID: CHEBI:15941

PubChem ID: 3

Chemical Formula: C7 H8 O4

Smiles: C1=CC(C(C(=C1)C(=O)O)O)O

InChI: InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)

Mass to charge: 198.07567

Retention Time: 1.796
238 Molecular Structure

4-Methylsalicylic acid

CHEBI ID: CHEBI:20450

PubChem ID: 5788

Chemical Formula: C8 H8 O3

Smiles: CC1=CC(=C(C=C1)C(=O)O)O

InChI: InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)

Mass to charge: 194.0807

Retention Time: 3.488
239 Molecular Structure

(7-Hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C10 H9 N O4

Smiles: O=C(O)CC1C(=O)Nc2c(O)cccc21

InChI: InChI=1S/C10H9NO4/c12-7-3-1-2-5-6(4-8(13)14)10(15)11-9(5)7/h1-3,6,12H,4H2,(H,11,15)(H,13,14)

Mass to charge: 208.06004

Retention Time: 1.356
240 Molecular Structure

Aminohippuric acid

CHEBI ID: CHEBI:104011

PubChem ID: 2148

Chemical Formula: C9 H10 N2 O3

Smiles: C1=CC(=CC=C1C(=O)NCC(=O)O)N

InChI: InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)

Mass to charge: 195.07599

Retention Time: 1.395
241 Molecular Structure

methocarbamol

CHEBI ID: CHEBI:77498

PubChem ID: 4107

Chemical Formula: C11 H15 N O5

Smiles: COC1=CC=CC=C1OCC(COC(=O)N)O

InChI: InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)

Mass to charge: 224.09125

Retention Time: 1.164
242 Molecular Structure

9(S)-HpOTrE

CHEBI ID: CHEBI:60961

PubChem ID: 6450029

Chemical Formula: C18 H30 O4

Smiles: CCC=CCC=CC=CC(CCCCCCCC(=O)O)OO

InChI: InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m1/s1

Mass to charge: 311.2211

Retention Time: 8.119
243 Molecular Structure

DL-Cerulenin

CHEBI ID: NA

PubChem ID: 5352018

Chemical Formula: C12 H17 N O3

Smiles: CC=CCC=CCCC(=O)C1C(O1)C(=O)N

InChI: InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+

Mass to charge: 224.12766

Retention Time: 1.042
244 Molecular Structure

dihydroxyphenylalanine

CHEBI ID: CHEBI:49168

PubChem ID: 836

Chemical Formula: C9 H11 N O4

Smiles: C1=CC(=C(C=C1CC(C(=O)O)N)O)O

InChI: InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)

Mass to charge: 198.07567

Retention Time: 2.755
245 Molecular Structure

Haplopine

CHEBI ID: CHEBI:5620

PubChem ID: 5281846

Chemical Formula: C13 H11 N O4

Smiles: COC1=C2C=COC2=NC3=C1C=CC(=C3OC)O

InChI: InChI=1S/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,15H,1-2H3

Mass to charge: 246.07547

Retention Time: 2.784
246 Molecular Structure

8-desmethylnovobiocic acid

CHEBI ID: CHEBI:74005

PubChem ID: 71581084

Chemical Formula: C21 H19 N O6

Smiles: CC(=CCC1=C(C=CC(=C1)C(=O)NC2=C(C3=C(C=C(C=C3)O)OC2=O)O)O)C

InChI: InChI=1S/C21H19NO6/c1-11(2)3-4-12-9-13(5-8-16(12)24)20(26)22-18-19(25)15-7-6-14(23)10-17(15)28-21(18)27/h3,5-10,23-25H,4H2,1-2H3,(H,22,26)

Mass to charge: 382.12796

Retention Time: 5.323
247 Molecular Structure

10-GINGEROL

CHEBI ID: CHEBI:81134

PubChem ID: 168115

Chemical Formula: C21 H34 O4

Smiles: CCCCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O

InChI: InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18,22,24H,3-11,13,16H2,1-2H3/t18-/m0/s1

Mass to charge: 351.25229

Retention Time: 10.167
248 Molecular Structure

Eugenol

CHEBI ID: CHEBI:4917

PubChem ID: 3314

Chemical Formula: C10 H12 O2

Smiles: COC1=C(C=CC(=C1)CC=C)O

InChI: InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3

Mass to charge: 165.09065

Retention Time: 10.567
249 Molecular Structure

2,6-Dideoxy-3-O-methyl-L-arabino-hexopyranose

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C7 H14 O4

Smiles: CO[C@H]1CC(O)O[C@@H](C)[C@@H]1O

InChI: InChI=1S/C7H14O4/c1-4-7(9)5(10-2)3-6(8)11-4/h4-9H,3H2,1-2H3/t4-,5-,6?,7-/m0/s1

Mass to charge: 145.08565

Retention Time: 2.358
250 Molecular Structure

L-Proline

CHEBI ID: CHEBI:17203

PubChem ID: 145742

Chemical Formula: C5 H9 N O2

Smiles: C1CC(NC1)C(=O)O

InChI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1

Mass to charge: 116.07034

Retention Time: 0.916
251 Molecular Structure

Lycofawcine

CHEBI ID: CHEBI:6592

PubChem ID: 5462444

Chemical Formula: C18 H29 N O4

Smiles: CC1CC23C4CCCN2CCCC3(C(C1O)CC4OC(=O)C)O

InChI: InChI=1S/C18H29NO4/c1-11-10-17-13-5-3-7-19(17)8-4-6-18(17,22)14(16(11)21)9-15(13)23-12(2)20/h11,13-16,21-22H,3-10H2,1-2H3/t11-,13+,14+,15+,16+,17-,18-/m0/s1

Mass to charge: 324.21628

Retention Time: 8.126
252 Molecular Structure

Doxaprost

CHEBI ID: NA

PubChem ID: 11954376

Chemical Formula: C21 H36 O4

Smiles: CCCCCC(C)(C=CC1CCC(=O)C1CCCCCCC(=O)O)O

InChI: InChI=1S/C21H36O4/c1-3-4-9-15-21(2,25)16-14-17-12-13-19(22)18(17)10-7-5-6-8-11-20(23)24/h14,16-18,25H,3-13,15H2,1-2H3,(H,23,24)/b16-14+/t17-,18-,21+/m1/s1

Mass to charge: 370.29449

Retention Time: 10.691
253 Molecular Structure

octinoxate

CHEBI ID: CHEBI:88667

PubChem ID: 5355130

Chemical Formula: C18 H26 O3

Smiles: CCCCC(CC)COC(=O)C=CC1=CC=C(C=C1)OC

InChI: InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+

Mass to charge: 291.19482

Retention Time: 8.386
254 Molecular Structure

4-Cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexanecarboxylic acid

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C20 H25 N O4

Smiles: COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1

InChI: InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)

Mass to charge: 344.18488

Retention Time: 3.746
255 Molecular Structure

Androst-5-ene-3beta,17beta,19-triol

CHEBI ID: CHEBI:79616

PubChem ID: 256730

Chemical Formula: C19 H30 O3

Smiles: CC12CCC3C(C1CCC2O)CC=C4C3(CCC(C4)O)CO

InChI: InChI=1S/C19H30O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h2,13-17,20-22H,3-11H2,1H3/t13-,14-,15-,16-,17-,18-,19+/m0/s1

Mass to charge: 307.22604

Retention Time: 11.935
256 Molecular Structure

Volkenin

CHEBI ID: CHEBI:10018

PubChem ID: 181811

Chemical Formula: C12 H17 N O7

Smiles: C1C(C=CC1(C#N)OC2C(C(C(C(O2)CO)O)O)O)O

InChI: InChI=1S/C12H17NO7/c13-5-12(2-1-6(15)3-12)20-11-10(18)9(17)8(16)7(4-14)19-11/h1-2,6-11,14-18H,3-4H2/t6-,7+,8+,9-,10+,11-,12-/m0/s1

Mass to charge: 288.10715

Retention Time: 1.813
257 Molecular Structure

(+)-Galbacin

CHEBI ID: CHEBI:24

PubChem ID: 442873

Chemical Formula: C20 H20 O5

Smiles: CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C

InChI: InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3/t11-,12-,19-,20-/m1/s1

Mass to charge: 341.13766

Retention Time: 5.936
258 Molecular Structure

(5S,6E,8S,9E,13S,14R)-5-Hydroxy-8-methoxy-5,9,13,14-tetramethyloxacyclotetradeca-6,9-dien-2-one

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C18 H30 O4

Smiles: CO[C@H]1/C=C/[C@@](C)(O)CCC(=O)O[C@H](C)[C@@H](C)CC/C=C/1C

InChI: InChI=1S/C18H30O4/c1-13-7-6-8-14(2)16(21-5)9-11-18(4,20)12-10-17(19)22-15(13)3/h8-9,11,13,15-16,20H,6-7,10,12H2,1-5H3/b11-9+,14-8+/t13-,15+,16-,18+/m0/s1

Mass to charge: 311.22095

Retention Time: 8.408
259 Molecular Structure

1-Vinyl-2-pyrrolidone

CHEBI ID: CHEBI:82551

PubChem ID: 6917

Chemical Formula: C6 H9 N O

Smiles: C=CN1CCCC1=O

InChI: InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2

Mass to charge: 144.10158

Retention Time: 1.633
260 Molecular Structure

3-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5-methoxy-2-methyl-1,4-benzenediol

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C18 H26 O3

Smiles: COc1cc(O)c(C)c(C/C=C(\C)CCC=C(C)C)c1O

InChI: InChI=1S/C18H26O3/c1-12(2)7-6-8-13(3)9-10-15-14(4)16(19)11-17(21-5)18(15)20/h7,9,11,19-20H,6,8,10H2,1-5H3/b13-9+

Mass to charge: 291.19482

Retention Time: 12.095
261 Molecular Structure

ML-236C

CHEBI ID: CHEBI:34828

PubChem ID: 173650

Chemical Formula: C18 H26 O3

Smiles: CC1C=CC2=CCCCC2C1CCC3CC(CC(=O)O3)O

InChI: InChI=1S/C18H26O3/c1-12-6-7-13-4-2-3-5-17(13)16(12)9-8-15-10-14(19)11-18(20)21-15/h4,6-7,12,14-17,19H,2-3,5,8-11H2,1H3/t12-,14+,15+,16-,17-/m0/s1

Mass to charge: 291.19482

Retention Time: 10.908
262 Molecular Structure

MDMA

CHEBI ID: CHEBI:1391

PubChem ID: 1615

Chemical Formula: C11 H15 N O2

Smiles: CC(CC1=CC2=C(C=C1)OCO2)NC

InChI: InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3

Mass to charge: 194.11717

Retention Time: 1.49
263 Molecular Structure

2-Acetamido-2-deoxy-D-gluconolactone

CHEBI ID: NA

PubChem ID: 87901

Chemical Formula: C8 H13 N O6

Smiles: CC(=O)NC1C(C(C(OC1=O)CO)O)O

InChI: InChI=1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-/m1/s1

Mass to charge: 220.08107

Retention Time: 1.157
264 Molecular Structure

Vanillyl mandelic acid

CHEBI ID: NA

PubChem ID: 21962642

Chemical Formula: C9 H10 O5

Smiles: COC1=C(C=CC(=C1)CC(C2=CC=CC=C2)(C(=O)O)O)O

InChI: InChI=1S/C16H16O5/c1-21-14-9-11(7-8-13(14)17)10-16(20,15(18)19)12-5-3-2-4-6-12/h2-9,17,20H,10H2,1H3,(H,18,19)

Mass to charge: 199.0596

Retention Time: 2.54
265 Molecular Structure

18-oxooleic acid

CHEBI ID: CHEBI:133357

PubChem ID: 56928100

Chemical Formula: C18 H32 O3

Smiles: C(CCCC=CCCCCCCCC(=O)O)CCCC=O

InChI: InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,17H,3-16H2,(H,20,21)/b2-1-

Mass to charge: 297.24164

Retention Time: 11.875
266 Molecular Structure

13-KODE

CHEBI ID: CHEBI:68947

PubChem ID: 6446027

Chemical Formula: C18 H30 O3

Smiles: CCCCCC(=O)C=CC=CCCCCCCCC(=O)O

InChI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+

Mass to charge: 277.21561

Retention Time: 11.164
267 Molecular Structure

13-apo-beta-carotenone

CHEBI ID: CHEBI:53175

PubChem ID: 5363697

Chemical Formula: C18 H26 O

Smiles: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=O)C)C

InChI: InChI=1S/C18H26O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+

Mass to charge: 291.2312

Retention Time: 10.986
268 Molecular Structure

1,3-Dimethyl-8-isoquinolinol

CHEBI ID: CHEBI:31040

PubChem ID: 5282116

Chemical Formula: C11 H11 N O

Smiles: CC1=CC2=C(C(=N1)C)C(=CC=C2)O

InChI: InChI=1S/C11H11NO/c1-7-6-9-4-3-5-10(13)11(9)8(2)12-7/h3-6,13H,1-2H3

Mass to charge: 206.11711

Retention Time: 1.74
269 Molecular Structure

coenzyme Q2

CHEBI ID: CHEBI:46372

PubChem ID: 5280346

Chemical Formula: C19 H26 O4

Smiles: CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)C

InChI: InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+

Mass to charge: 654.3988

Retention Time: 8.074
270 Molecular Structure

Panaxytriol

CHEBI ID: NA

PubChem ID: 93484

Chemical Formula: C17 H26 O3

Smiles: CCCCCCCC(C(CC#CC#CC(C=C)O)O)O

InChI: InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3

Mass to charge: 311.22101

Retention Time: 10.593
271 Molecular Structure

dihydromonacolin L

CHEBI ID: CHEBI:14158

PubChem ID: 11954201

Chemical Formula: C19 H30 O3

Smiles: CC1CCC2C(C1)C=CC(C2CCC3CC(CC(=O)O3)O)C

InChI: InChI=1S/C19H30O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,12-18,20H,3,6-11H2,1-2H3/t12-,13+,14+,15-,16-,17+,18+/m1/s1

Mass to charge: 339.25217

Retention Time: 12.485
272 Molecular Structure

(1beta,2beta)-1-Hydroxy-7-methoxycrinan-2-yl acetate

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C19 H23 N O6

Smiles: COc1c2c(cc3c1OCO3)[C@@]13CC[N@@](C2)[C@@H]1CC[C@H](OC(C)=O)[C@@H]3O

InChI: InChI=1S/C19H23NO6/c1-10(21)26-13-3-4-15-19(18(13)22)5-6-20(15)8-11-12(19)7-14-17(16(11)23-2)25-9-24-14/h7,13,15,18,22H,3-6,8-9H2,1-2H3/t13-,15+,18-,19-/m0/s1

Mass to charge: 344.14862

Retention Time: 3.798
273 Molecular Structure

2,3-dinor-8-epi-prostaglandin F1alpha

CHEBI ID: CHEBI:34229

PubChem ID: 9548882

Chemical Formula: C18 H32 O5

Smiles: CCCCCC(C=CC1C(CC(C1CCCCC(=O)O)O)O)O

InChI: InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1

Mass to charge: 311.22101

Retention Time: 9.47
274 Molecular Structure

C4-Carnitine

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C11 H21 N O4

Smiles: CCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C

InChI: InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/t9-/m1/s1

Mass to charge: 273.18033

Retention Time: 1.558
275 Molecular Structure

MJ1750000

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C10 H18 O2

Smiles: C=CCOC(=O)CCCCCC

InChI: InChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3

Mass to charge: 358.29453

Retention Time: 9.791
276 Molecular Structure

Xanthurenic acid

CHEBI ID: CHEBI:10072

PubChem ID: 5699

Chemical Formula: C10 H7 N O4

Smiles: C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O

InChI: InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)

Mass to charge: 206.04439

Retention Time: 1.861
277 Molecular Structure

Acetylcarnitine

CHEBI ID: CHEBI:57589

PubChem ID: 7045767

Chemical Formula: C9 H17 N O4

Smiles: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

InChI: InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1

Mass to charge: 236.1487

Retention Time: 0.922
278 Molecular Structure

Apocynin

CHEBI ID: CHEBI:2781

PubChem ID: 2214

Chemical Formula: C9 H10 O3

Smiles: CC(=O)C1=CC(=C(C=C1)O)OC

InChI: InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3

Mass to charge: 167.0699

Retention Time: 1.758
279 Molecular Structure

Quinaldine

CHEBI ID: CHEBI:132813

PubChem ID: 7060

Chemical Formula: C10 H9 N

Smiles: CC1=NC2=CC=CC=C2C=C1

InChI: InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3

Mass to charge: 144.08049

Retention Time: 2.21
280 Molecular Structure

MFCD15144952

CHEBI ID: CHEBI:17281

PubChem ID: 161815

Chemical Formula: C5 H8 O4

Smiles: C1C(C(OC1=O)CO)O

InChI: InChI=1S/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4+/m0/s1

Mass to charge: 133.04921

Retention Time: 1.074
281 Molecular Structure

Piceol

CHEBI ID: CHEBI:28032

PubChem ID: 7469

Chemical Formula: C8 H8 O2

Smiles: CC(=O)C1=CC=C(C=C1)O

InChI: InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3

Mass to charge: 137.05933

Retention Time: 2.528
282 Molecular Structure

OXYCHELERYTHRINE

CHEBI ID: CHEBI:31141

PubChem ID: 147279

Chemical Formula: C21 H17 N O5

Smiles: CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C(=C(C=C5)OC)OC

InChI: InChI=1S/C21H17NO5/c1-22-19-13(5-4-11-8-16-17(9-14(11)19)27-10-26-16)12-6-7-15(24-2)20(25-3)18(12)21(22)23/h4-9H,10H2,1-3H3

Mass to charge: 362.10437

Retention Time: 1.729
283 Molecular Structure

N-Acetyl-L-phenylalanine

CHEBI ID: CHEBI:16259

PubChem ID: 74839

Chemical Formula: C11 H13 N O3

Smiles: CC(=O)NC(CC1=CC=CC=C1)C(=O)O

InChI: InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1

Mass to charge: 240.12256

Retention Time: 2.429
284 Molecular Structure

Spiroxamine

CHEBI ID: CHEBI:9242

PubChem ID: 86160

Chemical Formula: C18 H35 N O2

Smiles: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C

InChI: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3

Mass to charge: 330.29965

Retention Time: 9.751
285 Molecular Structure

Decarbamoylsaxitoxin

CHEBI ID: CHEBI:133919

PubChem ID: 21117969

Chemical Formula: C9 H16 N6 O3

Smiles: C1CN2C(=NC(C3C2(C1(O)O)NC(=N3)N)CO)N

InChI: InChI=1S/C9H16N6O3/c10-6-13-5-4(3-16)12-7(11)15-2-1-8(17,18)9(5,15)14-6/h4-5,16-18H,1-3H2,(H2,11,12)(H3,10,13,14)/t4-,5-,9-/m0/s1

Mass to charge: 255.12035

Retention Time: 8.282
286 Molecular Structure

5-amino-5-deoxy-3-dehydroshikimic acid

CHEBI ID: CHEBI:29514

PubChem ID: 443627

Chemical Formula: C7 H9 N O4

Smiles: C1C(C(C(=O)C=C1C(=O)O)O)N

InChI: InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1

Mass to charge: 172.06009

Retention Time: 2.01
287 Molecular Structure

3-Hydroxymethyl-phenol

CHEBI ID: CHEBI:17069

PubChem ID: 102

Chemical Formula: C7 H8 O2

Smiles: C1=CC(=CC(=C1)O)CO

InChI: InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2

Mass to charge: 125.05941

Retention Time: 1.207
288 Molecular Structure

DL-gamma-Amino-beta-hydroxybutyric acid

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C4 H9 N O3

Smiles: NCC(O)CC(=O)O

InChI: InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)

Mass to charge: 102.0547

Retention Time: 1.85
289 Molecular Structure

N-trans-sinapoyltyramine

CHEBI ID: CHEBI:70105

PubChem ID: 25245053

Chemical Formula: C19 H21 N O5

Smiles: COC1=CC(=CC(=C1O)OC)C=CC(=O)NCCC2=CC=C(C=C2)O

InChI: InChI=1S/C19H21NO5/c1-24-16-11-14(12-17(25-2)19(16)23)5-8-18(22)20-10-9-13-3-6-15(21)7-4-13/h3-8,11-12,21,23H,9-10H2,1-2H3,(H,20,22)/b8-5+

Mass to charge: 344.14835

Retention Time: 2.69
290 Molecular Structure

8-AzaG

CHEBI ID: CHEBI:63486

PubChem ID: 135403646

Chemical Formula: C4 H4 N6 O

Smiles: C12=NNN=C1N=C(NC2=O)N

InChI: InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)

Mass to charge: 151.03812

Retention Time: 6.446
291 Molecular Structure

8-deoxylactucin

CHEBI ID: CHEBI:2313

PubChem ID: 442196

Chemical Formula: C15 H16 O4

Smiles: CC1=C2C(C3C(CC1)C(=C)C(=O)O3)C(=CC2=O)CO

InChI: InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10-,13-,14-/m0/s1

Mass to charge: 261.1116

Retention Time: 8.483
292 Molecular Structure

(4R,5R)-3,4,5-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C8 H12 O6

Smiles: COC1=C(O)[C@H](O)[C@](O)(CO)CC1=O

InChI: InChI=1S/C8H12O6/c1-14-6-4(10)2-8(13,3-9)7(12)5(6)11/h7,9,11-13H,2-3H2,1H3/t7-,8+/m0/s1

Mass to charge: 205.07024

Retention Time: 1.53
293 Molecular Structure

2-Octanone

CHEBI ID: CHEBI:87434

PubChem ID: 8093

Chemical Formula: C8 H16 O

Smiles: CCCCCCC(=O)C

InChI: InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3

Mass to charge: 298.27332

Retention Time: 9.91
294 Molecular Structure

hymecromone

CHEBI ID: CHEBI:17224

PubChem ID: 5280567

Chemical Formula: C10 H8 O3

Smiles: CC1=CC(=O)OC2=C1C=CC(=C2)O

InChI: InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3

Mass to charge: 209.08038

Retention Time: 1.388
295 Molecular Structure

Dicyclomine

CHEBI ID: CHEBI:4514

PubChem ID: 3042

Chemical Formula: C19 H35 N O2

Smiles: CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2

InChI: InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3

Mass to charge: 310.27338

Retention Time: 9.621
296 Molecular Structure

alonimid

CHEBI ID: NA

PubChem ID: 17928

Chemical Formula: C14 H13 N O3

Smiles: C1CC2(CCC(=O)NC2=O)C3=CC=CC=C3C1=O

InChI: InChI=1S/C14H13NO3/c16-11-5-7-14(8-6-12(17)15-13(14)18)10-4-2-1-3-9(10)11/h1-4H,5-8H2,(H,15,17,18)

Mass to charge: 244.09618

Retention Time: 2.94
297 Molecular Structure

14,15-DiHETrE

CHEBI ID: CHEBI:63966

PubChem ID: 5283147

Chemical Formula: C20 H34 O4

Smiles: CCCCCC(C(CC=CCC=CCC=CCCCC(=O)O)O)O

InChI: InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10-

Mass to charge: 339.2522

Retention Time: 12.649
298 Molecular Structure

KG7967000

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C28 H44 O3

Smiles: CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C

InChI: InChI=1S/C28H44O3/c1-3-4-5-6-7-8-9-10-27(30)31-26-16-15-25-24-13-11-20-19-21(29)12-14-22(20)23(24)17-18-28(25,26)2/h19,22-26H,3-18H2,1-2H3/t22-,23+,24+,25-,26-,28-/m0/s1

Mass to charge: 429.33539

Retention Time: 12.624
299 Molecular Structure

Misoprostol

CHEBI ID: CHEBI:94387

PubChem ID: 5282381

Chemical Formula: C22 H38 O5

Smiles: CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)O

InChI: InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1

Mass to charge: 424.3049

Retention Time: 10.442
300 Molecular Structure

Hernandezine

CHEBI ID: CHEBI:5677

PubChem ID: 72343

Chemical Formula: C39 H44 N2 O7

Smiles: CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)OC)OC

InChI: InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1

Mass to charge: 653.3205

Retention Time: 8.385
301 Molecular Structure

VS1150000

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C18 H34 O4

Smiles: CCCCOC(=O)CCCCCCCCC(=O)OCCCC

InChI: InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3

Mass to charge: 297.24173

Retention Time: 10.119
302 Molecular Structure

Temozolomide

CHEBI ID: CHEBI:72564

PubChem ID: 5394

Chemical Formula: C6 H6 N6 O2

Smiles: CN1C(=O)N2C=NC(=C2N=N1)C(=O)N

InChI: InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)

Mass to charge: 193.04802

Retention Time: 5.741
303 Molecular Structure

Algestone acetophenide

CHEBI ID: CHEBI:49327

PubChem ID: 5284538

Chemical Formula: C29 H36 O4

Smiles: CC(=O)C12C(CC3C1(CCC4C3CCC5=CC(=O)CCC45C)C)OC(O2)(C)C6=CC=CC=C6

InChI: InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28-,29-/m1/s1

Mass to charge: 483.23001

Retention Time: 6.937
304 Molecular Structure

Piperidine-2,5-dione

CHEBI ID: NA

PubChem ID: 533930

Chemical Formula: C5 H7 N O2

Smiles: C1CC(=O)NCC1=O

InChI: InChI=1S/C5H7NO2/c7-4-1-2-5(8)6-3-4/h1-3H2,(H,6,8)

Mass to charge: 114.0547

Retention Time: 1.917
305 Molecular Structure

5-Hydroxyindolepyruvate

CHEBI ID: CHEBI:27597

PubChem ID: 440742

Chemical Formula: C11 H9 N O4

Smiles: C1=CC2=C(C=C1O)C(=CN2)CC(=O)C(=O)O

InChI: InChI=1S/C11H9NO4/c13-7-1-2-9-8(4-7)6(5-12-9)3-10(14)11(15)16/h1-2,4-5,12-13H,3H2,(H,15,16)

Mass to charge: 220.05994

Retention Time: 2.733
306 Molecular Structure

(3S,4R,6S)-3,4-Dihydroxy-6-methyltetrahydro-2H-pyran-2-one (non-preferred name)

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C6 H10 O4

Smiles: C[C@H]1C[C@@H](O)[C@H](O)C(=O)O1

InChI: InChI=1S/C6H10O4/c1-3-2-4(7)5(8)6(9)10-3/h3-5,7-8H,2H2,1H3/t3-,4+,5-/m0/s1

Mass to charge: 293.12253

Retention Time: 3.55
307 Molecular Structure

actarit

CHEBI ID: CHEBI:31173

PubChem ID: 2018

Chemical Formula: C10 H11 N O3

Smiles: CC(=O)NC1=CC=C(C=C1)CC(=O)O

InChI: InChI=1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)

Mass to charge: 194.08076

Retention Time: 1.214
308 Molecular Structure

3-Hydroxy-O,5-dimethyl-L-tyrosine

CHEBI ID: CHEBI:88159

PubChem ID: 45142499

Chemical Formula: C11 H15 N O4

Smiles: CC1=CC(=CC(=C1OC)O)CC(C(=O)O)N

InChI: InChI=1S/C11H15NO4/c1-6-3-7(4-8(12)11(14)15)5-9(13)10(6)16-2/h3,5,8,13H,4,12H2,1-2H3,(H,14,15)/t8-/m0/s1

Mass to charge: 226.10686

Retention Time: 0.927
309 Molecular Structure

5-Hydroxy-1-(4-hydroxyphenyl)-3-decanone

CHEBI ID: CHEBI:81312

PubChem ID: 9795270

Chemical Formula: C16 H24 O3

Smiles: CCCCCC(CC(=O)CCC1=CC=C(C=C1)O)O

InChI: InChI=1S/C16H24O3/c1-2-3-4-5-15(18)12-16(19)11-8-13-6-9-14(17)10-7-13/h6-7,9-10,15,17-18H,2-5,8,11-12H2,1H3

Mass to charge: 265.17923

Retention Time: 11.077
310 Molecular Structure

Tranilast

CHEBI ID: CHEBI:77572

PubChem ID: 5282230

Chemical Formula: C18 H17 N O5

Smiles: COC1=C(C=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O)OC

InChI: InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+

Mass to charge: 360.14319

Retention Time: 3.199
311 Molecular Structure

2-Amino-9-(2-deoxypentofuranosyl)-3,9-dihydro-6H-purin-6-one

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C10 H13 N5 O4

Smiles: Nc1nc(=O)c2ncn(C3CC(O)C(CO)O3)c2[nH]1

InChI: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)

Mass to charge: 268.10339

Retention Time: 0.954
312 Molecular Structure

Propylparaben

CHEBI ID: CHEBI:32063

PubChem ID: 7175

Chemical Formula: C10 H12 O3

Smiles: CCCOC(=O)C1=CC=C(C=C1)O

InChI: InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3

Mass to charge: 181.08556

Retention Time: 7.98
313 Molecular Structure

norfenefrine

CHEBI ID: CHEBI:134779

PubChem ID: 4538

Chemical Formula: C8 H11 N O2

Smiles: C1=CC(=CC(=C1)O)C(CN)O

InChI: InChI=1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2

Mass to charge: 154.08592

Retention Time: 1.142
314 Molecular Structure

Ibutilide

CHEBI ID: CHEMBL533

PubChem ID: 60753

Chemical Formula: C20 H36 N2 O3 S

Smiles: CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O

InChI: InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3

Mass to charge: 429.24359

Retention Time: 9.788
315 Molecular Structure

17beta-Hydroxy-2alpha-(methoxymethyl)-17-methyl-5alpha-androstan-3-one

CHEBI ID: CHEBI:79444

PubChem ID: 244948

Chemical Formula: C22 H36 O3

Smiles: CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(C(=O)C4)COC)C

InChI: InChI=1S/C22H36O3/c1-20-12-14(13-25-4)19(23)11-15(20)5-6-16-17(20)7-9-21(2)18(16)8-10-22(21,3)24/h14-18,24H,5-13H2,1-4H3/t14-,15-,16+,17-,18-,20-,21-,22-/m0/s1

Mass to charge: 366.29947

Retention Time: 12.253
316 Molecular Structure

N~6~-(2,3-Dihydroxybenzoyl)-N~2~-[(2,3-dihydroxyphenyl)(hydroxy)methyl]lysinamide

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C20 H25 N3 O7

Smiles: NC(=O)C(CCCCNC(=O)c1cccc(O)c1O)NC(O)c1cccc(O)c1O

InChI: InChI=1S/C20H25N3O7/c21-18(28)13(23-20(30)12-6-4-9-15(25)17(12)27)7-1-2-10-22-19(29)11-5-3-8-14(24)16(11)26/h3-6,8-9,13,20,23-27,30H,1-2,7,10H2,(H2,21,28)(H,22,29)

Mass to charge: 418.16046

Retention Time: 4.946
317 Molecular Structure

mycosporine

CHEBI ID: CHEBI:7039

PubChem ID: 442866

Chemical Formula: C11 H19 N O6

Smiles: COC1=C(CC(CC1=O)(CO)O)NC(CO)CO

InChI: InChI=1S/C11H19NO6/c1-18-10-8(12-7(4-13)5-14)2-11(17,6-15)3-9(10)16/h7,12-15,17H,2-6H2,1H3/t11-/m0/s1

Mass to charge: 262.12784

Retention Time: 0.941
318 Molecular Structure

Lacinilene C 7-methyl ether

CHEBI ID: CHEBI:6348

PubChem ID: 108125

Chemical Formula: C16 H20 O3

Smiles: CC1=CC2=C(C=C1OC)C(C(=O)C=C2C(C)C)(C)O

InChI: InChI=1S/C16H20O3/c1-9(2)11-7-15(17)16(4,18)13-8-14(19-5)10(3)6-12(11)13/h6-9,18H,1-5H3/t16-/m1/s1

Mass to charge: 261.14804

Retention Time: 11.252
319 Molecular Structure

Betamipron

CHEBI ID: CHEBI:31278

PubChem ID: 71651

Chemical Formula: C10 H11 N O3

Smiles: C1=CC=C(C=C1)C(=O)NCCC(=O)O

InChI: InChI=1S/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)

Mass to charge: 194.0808

Retention Time: 2.276
320 Molecular Structure

3''-hydroxy-geranylhydroquinone

CHEBI ID: CHEBI:61158

PubChem ID: 25244947

Chemical Formula: C16 H22 O3

Smiles: CC(=CCCC(=CCC1=C(C=CC(=C1)O)O)CO)C

InChI: InChI=1S/C16H22O3/c1-12(2)4-3-5-13(11-17)6-7-14-10-15(18)8-9-16(14)19/h4,6,8-10,17-19H,3,5,7,11H2,1-2H3/b13-6-

Mass to charge: 263.1637

Retention Time: 10.645
321 Molecular Structure

N-(3-(S)-Hydroxybutyryl)homoserine lactone

CHEBI ID: CHEBI:29637

PubChem ID: 443435

Chemical Formula: C8 H13 N O4

Smiles: CC(CC(=O)NC1CCOC1=O)O

InChI: InChI=1S/C8H13NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h5-6,10H,2-4H2,1H3,(H,9,11)/t5-,6?/m0/s1

Mass to charge: 170.08076

Retention Time: 0.943
322 Molecular Structure

Dihomo-gamma-linolenic acid

CHEBI ID: CHEBI:53486

PubChem ID: 5280581

Chemical Formula: C20 H34 O2

Smiles: CCCCCC=CCC=CCC=CCCCCCCC(=O)O

InChI: InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-

Mass to charge: 307.26242

Retention Time: 12.672
323 Molecular Structure

MFCD00135810

CHEBI ID: CHEBI:28062

PubChem ID: 65309

Chemical Formula: C11 H17 N O8

Smiles: CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)O

InChI: InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1

Mass to charge: 324.12793

Retention Time: 0.941
324 Molecular Structure

Acetophenone

CHEBI ID: CHEBI:27632

PubChem ID: 7410

Chemical Formula: C8 H8 O

Smiles: CC(=O)C1=CC=CC=C1

InChI: InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3

Mass to charge: 121.06451

Retention Time: 1.044
325 Molecular Structure

Pimilprost

CHEBI ID: CHEBI:32002

PubChem ID: 5282140

Chemical Formula: C23 H40 O5

Smiles: CCCCC(C)CC(C=CC1C2CC(CC2CC1O)CCOCC(=O)OC)O

InChI: InChI=1S/C23H40O5/c1-4-5-6-16(2)11-19(24)7-8-20-21-13-17(12-18(21)14-22(20)25)9-10-28-15-23(26)27-3/h7-8,16-22,24-25H,4-6,9-15H2,1-3H3/b8-7+/t16-,17+,18-,19+,20+,21-,22+/m0/s1

Mass to charge: 414.32019

Retention Time: 12.072
326 Molecular Structure

(2S,4S)-4-Amino-2-hydroxy-2-methylpentanedioic acid

CHEBI ID: CHEBI:20384

PubChem ID: 440894

Chemical Formula: C6 H11 N O5

Smiles: CC(CC(C(=O)O)N)(C(=O)O)O

InChI: InChI=1S/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,6-/m0/s1

Mass to charge: 219.09709

Retention Time: 1.045
327 Molecular Structure

Betonicine

CHEBI ID: CHEBI:85533

PubChem ID: 164642

Chemical Formula: C7 H13 N O3

Smiles: C[N+]1(CC(CC1C(=O)[O-])O)C

InChI: InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1

Mass to charge: 160.09641

Retention Time: 0.919
328 Molecular Structure

(9Z,11E,13S,14Z)-13-Hydroperoxy-9,11,14-octadecatrienoic acid

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C18 H30 O4

Smiles: CCC/C=C\[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO

InChI: InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,11-12,14-15,17,21H,2-6,8,10,13,16H2,1H3,(H,19,20)/b9-7-,14-11-,15-12+/t17-/m0/s1

Mass to charge: 343.24704

Retention Time: 12.291
329 Molecular Structure

Irosustat

CHEBI ID: NA

PubChem ID: 5287541

Chemical Formula: C14 H15 N O5 S

Smiles: C1CCC2=C(CC1)C(=O)OC3=C2C=CC(=C3)OS(=O)(=O)N

InChI: InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)

Mass to charge: 310.07294

Retention Time: 8.536
330 Molecular Structure

avitriptan

CHEBI ID: CHEBI:177844

PubChem ID: 133081

Chemical Formula: C22 H30 N6 O3 S

Smiles: CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCCN3CCN(CC3)C4=NC=NC=C4OC

InChI: InChI=1S/C22H30N6O3S/c1-23-32(29,30)15-17-5-6-20-19(12-17)18(13-25-20)4-3-7-27-8-10-28(11-9-27)22-21(31-2)14-24-16-26-22/h5-6,12-14,16,23,25H,3-4,7-11,15H2,1-2H3

Mass to charge: 503.2067

Retention Time: 5.73
331 Molecular Structure

icomucret

CHEBI ID: CHEBI:15558

PubChem ID: 5280724

Chemical Formula: C20 H32 O3

Smiles: CCCCCC(C=CC=CCC=CCC=CCCCC(=O)O)O

InChI: InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1

Mass to charge: 321.24158

Retention Time: 11.246
332 Molecular Structure

Stigmatellin Y

CHEBI ID: CHEBI:32157

PubChem ID: 5282078

Chemical Formula: C29 H40 O6

Smiles: CC=C(C)C=CC=CC(C(C)C(C(C)CCC1=C(C(=O)C2=C(O1)C=C(C=C2OC)O)C)OC)OC

InChI: InChI=1S/C29H40O6/c1-9-18(2)12-10-11-13-23(32-6)21(5)29(34-8)19(3)14-15-24-20(4)28(31)27-25(33-7)16-22(30)17-26(27)35-24/h9-13,16-17,19,21,23,29-30H,14-15H2,1-8H3/b12-10+,13-11+,18-9+/t19-,21+,23-,29-/m0/s1

Mass to charge: 502.31525

Retention Time: 12.453
333 Molecular Structure

3,4-Dihydroxycinnamaldehyde

CHEBI ID: CHEBI:28323

PubChem ID: 5281871

Chemical Formula: C9 H8 O3

Smiles: C1=CC(=C(C=C1C=CC=O)O)O

InChI: InChI=1S/C9H8O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-6,11-12H/b2-1+

Mass to charge: 197.08041

Retention Time: 1.16
334 Molecular Structure

5,6-epoxy-8Z,11Z,14Z-eicosatrienoic acid

CHEBI ID: CHEBI:34450

PubChem ID: 5283202

Chemical Formula: C20 H32 O3

Smiles: CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)O

InChI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-

Mass to charge: 321.24164

Retention Time: 12.453
335 Molecular Structure

sphinganine

CHEBI ID: CHEBI:16566

PubChem ID: 91486

Chemical Formula: C18 H39 N O2

Smiles: CCCCCCCCCCCCCCCC(C(CO)N)O

InChI: InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1

Mass to charge: 302.30472

Retention Time: 10.388
336 Molecular Structure

Crotanecine

CHEBI ID: CHEBI:3925

PubChem ID: 394146

Chemical Formula: C8 H13 N O3

Smiles: C1C=C(C2N1CC(C2O)O)CO

InChI: InChI=1S/C8H13NO3/c10-4-5-1-2-9-3-6(11)8(12)7(5)9/h1,6-8,10-12H,2-4H2/t6-,7-,8-/m1/s1

Mass to charge: 172.09642

Retention Time: 1.924
337 Molecular Structure

Phenylglyoxylic acid

CHEBI ID: CHEBI:18280

PubChem ID: 11915

Chemical Formula: C8 H6 O3

Smiles: C1=CC=C(C=C1)C(=O)C(=O)O

InChI: InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)

Mass to charge: 192.06525

Retention Time: 1.559
338 Molecular Structure

Anhalamine

CHEBI ID: CHEBI:31543

PubChem ID: 69510

Chemical Formula: C11 H15 N O3

Smiles: COC1=C(C(=C2CNCCC2=C1)O)OC

InChI: InChI=1S/C11H15NO3/c1-14-9-5-7-3-4-12-6-8(7)10(13)11(9)15-2/h5,12-13H,3-4,6H2,1-2H3

Mass to charge: 210.11198

Retention Time: 1.694
339 Molecular Structure

DARLINGINE

CHEBI ID: CHEBI:4326

PubChem ID: 333105

Chemical Formula: C13 H17 N O2

Smiles: CC1=C(OC2=C(C1=O)C3CCC(C2)N3C)C

InChI: InChI=1S/C13H17NO2/c1-7-8(2)16-11-6-9-4-5-10(14(9)3)12(11)13(7)15/h9-10H,4-6H2,1-3H3

Mass to charge: 252.15892

Retention Time: 2.13
340 Molecular Structure

5-Pentylresorcinol

CHEBI ID: CHEBI:66960

PubChem ID: 10377

Chemical Formula: C11 H16 O2

Smiles: CCCCCC1=CC(=CC(=C1)O)O

InChI: InChI=1S/C11H16O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h6-8,12-13H,2-5H2,1H3

Mass to charge: 181.12196

Retention Time: 8.057
341 Molecular Structure

D-Homo-17a-oxa-5alpha-androstan-3beta-ol

CHEBI ID: CHEBI:79499

PubChem ID: 245230

Chemical Formula: C19 H32 O2

Smiles: CC12CCC(CC1CCC3C2CCC4(C3CCCO4)C)O

InChI: InChI=1S/C19H32O2/c1-18-9-7-14(20)12-13(18)5-6-15-16(18)8-10-19(2)17(15)4-3-11-21-19/h13-17,20H,3-12H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-/m0/s1

Mass to charge: 293.2468

Retention Time: 11.242
342 Molecular Structure

Phenylpyruvic acid

CHEBI ID: CHEBI:30851

PubChem ID: 997

Chemical Formula: C9 H8 O3

Smiles: C1=CC=C(C=C1)CC(=O)C(=O)O

InChI: InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)

Mass to charge: 197.08038

Retention Time: 1.788
343 Molecular Structure

(1E,3Z)-3-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3-decadien-5-one

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C17 H22 O4

Smiles: CCCCCC(=O)/C=C(O)/C=C/c1ccc(O)c(OC)c1

InChI: InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-12,19-20H,3-6H2,1-2H3/b9-7+,15-12-

Mass to charge: 644.32208

Retention Time: 8.049
344 Molecular Structure

Alpinine

CHEBI ID: CHEBI:2610

PubChem ID: 442162

Chemical Formula: C23 H29 N O6

Smiles: CN1CCC2=CC(=C(C=C2C3C1C4=C(C(O3)OC)C(=C(C=C4)OC)OC)OC)OC

InChI: InChI=1S/C23H29NO6/c1-24-10-9-13-11-17(26-3)18(27-4)12-15(13)21-20(24)14-7-8-16(25-2)22(28-5)19(14)23(29-6)30-21/h7-8,11-12,20-21,23H,9-10H2,1-6H3/t20-,21+,23+/m1/s1

Mass to charge: 416.20593

Retention Time: 8.341
345 Molecular Structure

pretazettine

CHEBI ID: CHEBI:8402

PubChem ID: 73360

Chemical Formula: C18 H21 N O5

Smiles: CN1CC2C3(C1CC(C=C3)OC)C4=CC5=C(C=C4C(O2)O)OCO5

InChI: InChI=1S/C18H21NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-17,20H,5,8-9H2,1-2H3/t10-,15+,16+,17-,18+/m1/s1

Mass to charge: 314.13803

Retention Time: 2.762
346 Molecular Structure

Fucosamine

CHEBI ID: NA

PubChem ID: 56841921

Chemical Formula: C6 H13 N O4

Smiles: CC(C(C(C(C=O)N)O)O)O

InChI: InChI=1S/C6H13NO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,7H2,1H3/t3-,4+,5+,6-/m0/s1

Mass to charge: 365.13348

Retention Time: 1.454
347 Molecular Structure

Graphinone

CHEBI ID: CHEBI:5539

PubChem ID: 442372

Chemical Formula: C16 H24 O5

Smiles: CC(=CCC1C(O1)(C)C2(C(C(=O)CCC23CO3)OC)O)C

InChI: InChI=1S/C16H24O5/c1-10(2)5-6-12-14(3,21-12)16(18)13(19-4)11(17)7-8-15(16)9-20-15/h5,12-13,18H,6-9H2,1-4H3/t12?,13-,14+,15+,16+/m1/s1

Mass to charge: 279.15845

Retention Time: 8.188
348 Molecular Structure

1-(3,4-Dihydroxyphenyl)-5-hydroxy-3-decanone

CHEBI ID: CHEBI:81313

PubChem ID: 14477879

Chemical Formula: C16 H24 O4

Smiles: CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)O)O

InChI: InChI=1S/C16H24O4/c1-2-3-4-5-13(17)11-14(18)8-6-12-7-9-15(19)16(20)10-12/h7,9-10,13,17,19-20H,2-6,8,11H2,1H3

Mass to charge: 263.16357

Retention Time: 10.14
349 Molecular Structure

Ebelactone B

CHEBI ID: CHEBI:220072

PubChem ID: 6436821

Chemical Formula: C21 H36 O4

Smiles: CCC1C(OC1=O)C(C)CC(=CC(C)C(=O)C(C)C(C(C)CC)O)C

InChI: InChI=1S/C21H36O4/c1-8-13(4)18(22)16(7)19(23)14(5)10-12(3)11-15(6)20-17(9-2)21(24)25-20/h10,13-18,20,22H,8-9,11H2,1-7H3/b12-10+/t13-,14-,15+,16+,17+,18-,20+/m1/s1

Mass to charge: 353.26797

Retention Time: 10.479
350 Molecular Structure

Dinitrosopentamethylenetetramine

CHEBI ID: CHEBI:82457

PubChem ID: 7549

Chemical Formula: C5 H10 N6 O2

Smiles: C1N2CN(CN1CN(C2)N=O)N=O

InChI: InChI=1S/C5H10N6O2/c12-6-10-2-8-1-9(4-10)5-11(3-8)7-13/h1-5H2

Mass to charge: 185.07947

Retention Time: 5.932
351 Molecular Structure

Viloxazine

CHEBI ID: CHEBI:94405

PubChem ID: 5666

Chemical Formula: C13 H19 N O3

Smiles: CCOC1=CC=CC=C1OCC2CNCCO2

InChI: InChI=1S/C13H19NO3/c1-2-15-12-5-3-4-6-13(12)17-10-11-9-14-7-8-16-11/h3-6,11,14H,2,7-10H2,1H3

Mass to charge: 238.14333

Retention Time: 2.651
352 Molecular Structure

(2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone

CHEBI ID: NA

PubChem ID: 25246289

Chemical Formula: C9 H12 O3

Smiles: CCCC=C1C(=O)C(=C(O1)C)O

InChI: InChI=1S/C9H12O3/c1-3-4-5-7-9(11)8(10)6(2)12-7/h5,10H,3-4H2,1-2H3/b7-5+

Mass to charge: 186.11212

Retention Time: 2.108
353 Molecular Structure

Betamethasone dipropionate

CHEBI ID: CHEBI:31276

PubChem ID: 21800

Chemical Formula: C28 H37 F O7

Smiles: CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)OC(=O)CC

InChI: InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1

Mass to charge: 503.24283

Retention Time: 7.765
354 Molecular Structure

3,3a,6-Trihydroxy-3-(1H-indol-3-ylmethyl)tetrahydrofuro[3,2-b]furan-2(3H)-one

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C15 H15 N O6

Smiles: O=C1OC2C(O)COC2(O)C1(O)Cc1c[nH]c2ccccc12

InChI: InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2

Mass to charge: 288.08606

Retention Time: 2.305
355 Molecular Structure

diacetylphloroglucinol

CHEBI ID: CHEBI:78688

PubChem ID: 16547

Chemical Formula: C10 H10 O5

Smiles: CC(=O)C1=C(C(=C(C=C1O)O)C(=O)C)O

InChI: InChI=1S/C10H10O5/c1-4(11)8-6(13)3-7(14)9(5(2)12)10(8)15/h3,13-15H,1-2H3

Mass to charge: 243.08589

Retention Time: 2.483
356 Molecular Structure

Idebenone

CHEBI ID: CHEBI:31687

PubChem ID: 3686

Chemical Formula: C19 H30 O5

Smiles: CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCO

InChI: InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3

Mass to charge: 339.21588

Retention Time: 10.405
357 Molecular Structure

Malvalic acid

CHEBI ID: CHEBI:6673

PubChem ID: 10416

Chemical Formula: C18 H32 O2

Smiles: CCCCCCCCC1=C(C1)CCCCCCC(=O)O

InChI: InChI=1S/C18H32O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h2-15H2,1H3,(H,19,20)

Mass to charge: 281.24695

Retention Time: 10.81
358 Molecular Structure

10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane

CHEBI ID: CHEBI:709

PubChem ID: 442377

Chemical Formula: C19 H28 O4

Smiles: CC1CCCC2(C1(C(C3=C(C2)OC=C3C)OC(=O)C(C)C)C)O

InChI: InChI=1S/C19H28O4/c1-11(2)17(20)23-16-15-12(3)10-22-14(15)9-19(21)8-6-7-13(4)18(16,19)5/h10-11,13,16,21H,6-9H2,1-5H3/t13-,16+,18-,19-/m0/s1

Mass to charge: 303.19473

Retention Time: 12.114
359 Molecular Structure

N~2~-Ethyl-N~4~-isopropyl-1,3,5-triazine-2,4,6-triamine

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C8 H16 N6

Smiles: CCNc1nc(N)nc(NC(C)C)n1

InChI: InChI=1S/C8H16N6/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H4,9,10,11,12,13,14)

Mass to charge: 195.1364

Retention Time: 8.261
360 Molecular Structure

MFCD00045988

CHEBI ID: CHEBI:177466

PubChem ID: 6537733

Chemical Formula: C20 H38 O3

Smiles: CCCCCCCCC=CCCCCCCCC(=O)OCCO

InChI: InChI=1S/C20H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h9-10,21H,2-8,11-19H2,1H3/b10-9+

Mass to charge: 368.31509

Retention Time: 12.79
361 Molecular Structure

Binazine

CHEBI ID: NA

PubChem ID: 19604

Chemical Formula: C11 H12 N4 O2

Smiles: CCOC(=O)NNC1=NN=CC2=CC=CC=C21.Cl

InChI: InChI=1S/C11H12N4O2.ClH/c1-2-17-11(16)15-14-10-9-6-4-3-5-8(9)7-12-13-10;/h3-7H,2H2,1H3,(H,13,14)(H,15,16);1H

Mass to charge: 233.10411

Retention Time: 2.624
362 Molecular Structure

1,5-Anhydro-D-erythro-hexo-2,3-diulose

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C6 H8 O5

Smiles: O=C1CO[C@H](CO)[C@@H](O)C1=O

InChI: InChI=1S/C6H8O5/c7-1-4-6(10)5(9)3(8)2-11-4/h4,6-7,10H,1-2H2/t4-,6-/m1/s1

Mass to charge: 161.04407

Retention Time: 1.857
363 Molecular Structure

Stizolobinic acid

CHEBI ID: CHEBI:181950

PubChem ID: 167652

Chemical Formula: C9 H9 N O6

Smiles: C1=C(C(=O)OC(=C1)C(=O)O)CC(C(=O)O)N

InChI: InChI=1S/C9H9NO6/c10-5(7(11)12)3-4-1-2-6(8(13)14)16-9(4)15/h1-2,5H,3,10H2,(H,11,12)(H,13,14)/t5-/m0/s1

Mass to charge: 228.0498

Retention Time: 1.106
364 Molecular Structure

3-[(1S,4R)-4-Hydroxy-2-cyclohexen-1-yl]-L-alanine

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C9 H15 N O3

Smiles: N[C@@H](C[C@H]1C=C[C@H](O)CC1)C(=O)O

InChI: InChI=1S/C9H15NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1,3,6-8,11H,2,4-5,10H2,(H,12,13)/t6-,7-,8-/m0/s1

Mass to charge: 186.11211

Retention Time: 2.459
365 Molecular Structure

(+)-castanospermine

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C8 H15 N O4

Smiles: O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12

InChI: InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1

Mass to charge: 190.10698

Retention Time: 1.726
366 Molecular Structure

[2-(Dimethoxymethyl)-1-hepten-1-yl]benzene

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C16 H24 O2

Smiles: CCCCC/C(=C\c1ccccc1)C(OC)OC

InChI: InChI=1S/C16H24O2/c1-4-5-7-12-15(16(17-2)18-3)13-14-10-8-6-9-11-14/h6,8-11,13,16H,4-5,7,12H2,1-3H3/b15-13+

Mass to charge: 249.1843

Retention Time: 10.815
367 Molecular Structure

20-alfa-Dhydrodydrogesterone

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C21 H32 O3

Smiles: C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C

InChI: InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16+,17-,18-,19-,20-,21-/m0/s1

Mass to charge: 365.26797

Retention Time: 11.171
368 Molecular Structure

4,5-dioxovaleric acid

CHEBI ID: CHEBI:17204

PubChem ID: 119412

Chemical Formula: C5 H6 O4

Smiles: C(CC(=O)O)C(=O)C=O

InChI: InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)

Mass to charge: 163.05974

Retention Time: 2.486
369 Molecular Structure

Muscimol

CHEBI ID: CHEBI:7035

PubChem ID: 4266

Chemical Formula: C4 H6 N2 O2

Smiles: C1=C(ONC1=O)CN

InChI: InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)

Mass to charge: 147.07608

Retention Time: 1.545
370 Molecular Structure

L-(+)-Leucine

CHEBI ID: CHEBI:15603

PubChem ID: 6106

Chemical Formula: C6 H13 N O2

Smiles: CC(C)CC(C(=O)O)N

InChI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1

Mass to charge: 307.18738

Retention Time: 8.01
371 Molecular Structure

(2E,4E,6E,8E,10E)-4,9-Dimethyl-2,4,6,8,10-dodecapentaenedioic acid

CHEBI ID: CHEBI:181403

PubChem ID: 6444309

Chemical Formula: C14 H16 O4

Smiles: CC(=CC=CC=C(C)C=CC(=O)O)C=CC(=O)O

InChI: InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)/b4-3+,9-7+,10-8+,11-5+,12-6+

Mass to charge: 249.11153

Retention Time: 8.389
372 Molecular Structure

4-Hydroxy-5-methylfuran-3(2H)-one

CHEBI ID: CHEBI:74456

PubChem ID: 4564493

Chemical Formula: C5 H6 O3

Smiles: CC1=C(C(=O)CO1)O

InChI: InChI=1S/C5H6O3/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3

Mass to charge: 115.03872

Retention Time: 1.484
373 Molecular Structure

Annonin I

CHEBI ID: CHEBI:9246

PubChem ID: 441612

Chemical Formula: C37 H66 O7

Smiles: CCCCCCC(CCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCCCC3=CC(OC3=O)C)O)O)O

InChI: InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32-,33+,34+,35+,36+/m0/s1

Mass to charge: 623.48553

Retention Time: 13.582
374 Molecular Structure

DL-TYROSINE

CHEBI ID: CHEBI:18186

PubChem ID: 1153

Chemical Formula: C9 H11 N O3

Smiles: C1=CC(=CC=C1CC(C(=O)O)N)O

InChI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)

Mass to charge: 182.08069

Retention Time: 1.608
375 Molecular Structure

Paracetamol

CHEBI ID: CHEBI:46195

PubChem ID: 1983

Chemical Formula: C8 H9 N O2

Smiles: CC(=O)NC1=CC=C(C=C1)O

InChI: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)

Mass to charge: 152.07024

Retention Time: 2.651
376 Molecular Structure

Musizin

CHEBI ID: CHEBI:7520

PubChem ID: 100780

Chemical Formula: C13 H12 O3

Smiles: CC1=CC2=C(C(=CC=C2)O)C(=C1C(=O)C)O

InChI: InChI=1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3

Mass to charge: 450.19028

Retention Time: 6.368
377 Molecular Structure

2,3,9,10-Tetrahydroxyberbine

CHEBI ID: CHEBI:31071

PubChem ID: 443767

Chemical Formula: C17 H17 N O4

Smiles: C1CN2CC3=C(CC2C4=CC(=C(C=C41)O)O)C=CC(=C3O)O

InChI: InChI=1S/C17H17NO4/c19-14-2-1-9-5-13-11-7-16(21)15(20)6-10(11)3-4-18(13)8-12(9)17(14)22/h1-2,6-7,13,19-22H,3-5,8H2

Mass to charge: 300.12238

Retention Time: 2.468
378 Molecular Structure

Dihydrothymine

CHEBI ID: CHEBI:27468

PubChem ID: 93556

Chemical Formula: C5 H8 N2 O2

Smiles: CC1CNC(=O)NC1=O

InChI: InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)

Mass to charge: 146.09206

Retention Time: 0.931
379 Molecular Structure

Orthocaine

CHEBI ID: CHEBI:34904

PubChem ID: 10815

Chemical Formula: C8 H9 N O3

Smiles: COC(=O)C1=CC(=C(C=C1)O)N

InChI: InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,9H2,1H3

Mass to charge: 335.12311

Retention Time: 0.955
380 Molecular Structure

Guvacine

CHEBI ID: CHEBI:5576

PubChem ID: 3532

Chemical Formula: C6 H9 N O2

Smiles: C1CNCC(=C1)C(=O)O

InChI: InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9)

Mass to charge: 128.07033

Retention Time: 0.149
381 Molecular Structure

desmethylxanthohumol

CHEBI ID: CHEBI:80489

PubChem ID: 6443339

Chemical Formula: C20 H20 O5

Smiles: CC(=CCC1=C(C(=C(C=C1O)O)C(=O)C=CC2=CC=C(C=C2)O)O)C

InChI: InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/b10-6+

Mass to charge: 341.13791

Retention Time: 7.648
382 Molecular Structure

L-4-hydroxy-proline

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C5 H9 N O3

Smiles: O=C([O-])[C@@H]1CC(O)C[NH2+]1

InChI: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1

Mass to charge: 132.06522

Retention Time: 1.025
383 Molecular Structure

4-Ethyl-3-(4-methoxyphenyl)-2,2-dimethyl-2H-chromen-7-ol

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C20 H22 O3

Smiles: CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2cc(O)ccc21

InChI: InChI=1S/C20H22O3/c1-5-16-17-11-8-14(21)12-18(17)23-20(2,3)19(16)13-6-9-15(22-4)10-7-13/h6-12,21H,5H2,1-4H3

Mass to charge: 311.16339

Retention Time: 12.652
384 Molecular Structure

5'-O-beta-D-Glucosylpyridoxine

CHEBI ID: CHEBI:17382

PubChem ID: 440188

Chemical Formula: C14 H21 N O8

Smiles: CC1=NC=C(C(=C1O)CO)COC2C(C(C(C(O2)CO)O)O)O

InChI: InChI=1S/C14H21NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2,9,11-14,16-21H,3-5H2,1H3/t9-,11-,12+,13-,14-/m1/s1

Mass to charge: 332.13351

Retention Time: 2.472
385 Molecular Structure

(-)-threo-isodihomocitric acid

CHEBI ID: CHEBI:72713

PubChem ID: 24892803

Chemical Formula: C8 H12 O7

Smiles: C(CC(C(C(=O)O)O)C(=O)O)CC(=O)O

InChI: InChI=1S/C8H12O7/c9-5(10)3-1-2-4(7(12)13)6(11)8(14)15/h4,6,11H,1-3H2,(H,9,10)(H,12,13)(H,14,15)/t4-,6+/m0/s1

Mass to charge: 238.09187

Retention Time: 1.548
386 Molecular Structure

thyronine

CHEBI ID: CHEBI:30662

PubChem ID: 5461103

Chemical Formula: C15 H15 N O4

Smiles: C1=CC(=CC=C1CC(C(=O)O)N)OC2=CC=C(C=C2)O

InChI: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1

Mass to charge: 274.10668

Retention Time: 1.003
387 Molecular Structure

rociverine

CHEBI ID: NA

PubChem ID: 20059462

Chemical Formula: C20 H37 N O3

Smiles: CCN(CC)CC(C)OC(=O)C1CCCCC1(C2CCCCC2)O

InChI: InChI=1S/C20H37NO3/c1-4-21(5-2)15-16(3)24-19(22)18-13-9-10-14-20(18,23)17-11-7-6-8-12-17/h16-18,23H,4-15H2,1-3H3

Mass to charge: 372.31003

Retention Time: 10.878
388 Molecular Structure

N-methylproline

CHEBI ID: NA

PubChem ID: 557

Chemical Formula: C6 H11 N O2

Smiles: CN1CCCC1C(=O)O

InChI: InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)

Mass to charge: 130.08594

Retention Time: 0.537
389 Molecular Structure

alangiside

CHEBI ID: NA

PubChem ID: 442161

Chemical Formula: C25 H31 N O10

Smiles: COC1=C(C=C2C3CC4C(C(OC=C4C(=O)N3CCC2=C1)OC5C(C(C(C(O5)CO)O)O)O)C=C)O

InChI: InChI=1S/C25H31NO10/c1-3-12-14-7-16-13-8-17(28)18(33-2)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1

Mass to charge: 506.20068

Retention Time: 2.918
390 Molecular Structure

Piretanide

CHEBI ID: CHEBI:32015

PubChem ID: 4849

Chemical Formula: C17 H18 N2 O5 S

Smiles: C1CCN(C1)C2=C(C(=CC(=C2)C(=O)O)S(=O)(=O)N)OC3=CC=CC=C3

InChI: InChI=1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)

Mass to charge: 361.08804

Retention Time: 10.129
391 Molecular Structure

Indole-3-acetic acid

CHEBI ID: CHEBI:16411

PubChem ID: 802

Chemical Formula: C10 H9 N O2

Smiles: C1=CC=C2C(=C1)C(=CN2)CC(=O)O

InChI: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)

Mass to charge: 176.07022

Retention Time: 2.384
392 Molecular Structure

RG1300000

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C18 H34 O3

Smiles: CCCCCCCCC1OC1CCCCCCCC(=O)O

InChI: InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)

Mass to charge: 299.25745

Retention Time: 10.608
393 Molecular Structure

N-Acetylglucosaminitol

CHEBI ID: CHEBI:75278

PubChem ID: 165206

Chemical Formula: C8 H17 N O6

Smiles: CC(=O)NC(CO)C(C(C(CO)O)O)O

InChI: InChI=1S/C8H17NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h5-8,10-11,13-15H,2-3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1

Mass to charge: 224.11252

Retention Time: 0.796
394 Molecular Structure

Dihydroxycarbazepine

CHEBI ID: CHEBI:4592

PubChem ID: 83852

Chemical Formula: C15 H14 N2 O3

Smiles: C1=CC=C2C(=C1)C(C(C3=CC=CC=C3N2C(=O)N)O)O

InChI: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)

Mass to charge: 271.10709

Retention Time: 2.522
395 Molecular Structure

Echitovenine

CHEBI ID: CHEBI:4752

PubChem ID: 443402

Chemical Formula: C23 H28 N2 O4

Smiles: CC(C12CCCN3C1C4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)OC(=O)C

InChI: InChI=1S/C23H28N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-5,7-8,14,21,24H,6,9-13H2,1-3H3/t14?,21-,22-,23-/m0/s1

Mass to charge: 199.10919

Retention Time: 2.763
396 Molecular Structure

isohelenol

CHEBI ID: CHEBI:6019

PubChem ID: 155585

Chemical Formula: C15 H18 O5

Smiles: CC1CC2C(=C(C(=O)O2)CO)C(C3(C1C=CC3=O)C)O

InChI: InChI=1S/C15H18O5/c1-7-5-10-12(8(6-16)14(19)20-10)13(18)15(2)9(7)3-4-11(15)17/h3-4,7,9-10,13,16,18H,5-6H2,1-2H3/t7-,9+,10-,13+,15+/m1/s1

Mass to charge: 279.1221

Retention Time: 7.681
397 Molecular Structure

Carbofuran

CHEBI ID: CHEBI:34611

PubChem ID: 2566

Chemical Formula: C12 H15 N O3

Smiles: CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C

InChI: InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)

Mass to charge: 204.10153

Retention Time: 1.688
398 Molecular Structure

4-[(2R)-1-Hydroxy-2-(methylamino)propyl]phenol

CHEBI ID: NA

PubChem ID: 9701

Chemical Formula: C10 H15 N O2

Smiles: CC(C(C1=CC=C(C=C1)O)O)NC

InChI: InChI=1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3

Mass to charge: 182.11716

Retention Time: 1.597
399 Molecular Structure

(+)-Prosopinine

CHEBI ID: CHEBI:43

PubChem ID: 442654

Chemical Formula: C18 H35 N O3

Smiles: CCC(=O)CCCCCCCCCC1CCC(C(N1)CO)O

InChI: InChI=1S/C18H35NO3/c1-2-16(21)11-9-7-5-3-4-6-8-10-15-12-13-18(22)17(14-20)19-15/h15,17-20,22H,2-14H2,1H3/t15-,17-,18+/m1/s1

Mass to charge: 314.26828

Retention Time: 12.663
400 Molecular Structure

Precocene II

CHEBI ID: CHEBI:35606

PubChem ID: 12565

Chemical Formula: C13 H16 O3

Smiles: CC1(C=CC2=CC(=C(C=C2O1)OC)OC)C

InChI: InChI=1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3

Mass to charge: 504.23703

Retention Time: 8.477
401 Molecular Structure

(-)-homoisocitric acid

CHEBI ID: CHEBI:30903

PubChem ID: 5460287

Chemical Formula: C7 H10 O7

Smiles: C(CC(=O)O)C(C(C(=O)O)O)C(=O)O

InChI: InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/t3-,5+/m0/s1

Mass to charge: 245.00531

Retention Time: 1.736
402 Molecular Structure

2-Amino-9,10-epoxy-8-oxodecanoic acid

CHEBI ID: CHEBI:29471

PubChem ID: 443587

Chemical Formula: C10 H17 N O4

Smiles: C1C(O1)C(=O)CCCCCC(C(=O)O)N

InChI: InChI=1S/C10H17NO4/c11-7(10(13)14)4-2-1-3-5-8(12)9-6-15-9/h7,9H,1-6,11H2,(H,13,14)/t7-,9?/m0/s1

Mass to charge: 216.12263

Retention Time: 2.273
403 Molecular Structure

Miglitol

CHEBI ID: CHEBI:6935

PubChem ID: 441314

Chemical Formula: C8 H17 N O5

Smiles: C1C(C(C(C(N1CCO)CO)O)O)O

InChI: InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1

Mass to charge: 190.10693

Retention Time: 0.937
404 Molecular Structure

2BSX67J222

CHEBI ID: CHEBI:29656

PubChem ID: 5282033

Chemical Formula: C25 H43 N O7

Smiles: CC1CC(C(=O)C=CC(C(OC(=O)C(C1OC2C(C(CC(O2)C)N(C)C)O)C)C(C)O)C)C

InChI: InChI=1S/C25H43NO7/c1-13-9-10-20(28)14(2)11-15(3)22(17(5)24(30)32-23(13)18(6)27)33-25-21(29)19(26(7)8)12-16(4)31-25/h9-10,13-19,21-23,25,27,29H,11-12H2,1-8H3/b10-9+/t13-,14-,15+,16-,17-,18-,19+,21-,22+,23+,25+/m1/s1

Mass to charge: 508.26797

Retention Time: 8.427
405 Molecular Structure

3-(2,4-Dihydroxyphenyl)-6-[(3,3-dimethyl-2-oxiranyl)methyl]-5-hydroxy-7-methoxy-4H-chromen-4-one

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C21 H20 O7

Smiles: COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c(O)c1CC1OC1(C)C

InChI: InChI=1S/C21H20O7/c1-21(2)17(28-21)7-12-15(26-3)8-16-18(19(12)24)20(25)13(9-27-16)11-5-4-10(22)6-14(11)23/h4-6,8-9,17,22-24H,7H2,1-3H3

Mass to charge: 385.12756

Retention Time: 7.23
406 Molecular Structure

Docosatetraenoic acid

CHEBI ID: NA

PubChem ID: 6506680

Chemical Formula: C22 H36 O2

Smiles: CCCCCCCCCCCCCC=CC=CC=CC=CC(=O)O

InChI: InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h14-21H,2-13H2,1H3,(H,23,24)/b15-14+,17-16+,19-18+,21-20+

Mass to charge: 333.27805

Retention Time: 12.67
407 Molecular Structure

melicopicine

CHEBI ID: CHEBI:6734

PubChem ID: 101253

Chemical Formula: C18 H19 N O5

Smiles: CN1C2=CC=CC=C2C(=O)C3=C1C(=C(C(=C3OC)OC)OC)OC

InChI: InChI=1S/C18H19NO5/c1-19-11-9-7-6-8-10(11)14(20)12-13(19)16(22-3)18(24-5)17(23-4)15(12)21-2/h6-9H,1-5H3

Mass to charge: 330.13293

Retention Time: 2.217
408 Molecular Structure

Tiamulin

CHEBI ID: CHEBI:44137

PubChem ID: 656958

Chemical Formula: C28 H47 N O4 S

Smiles: CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C

InChI: InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1

Mass to charge: 494.33109

Retention Time: 8.147
409 Molecular Structure

10beta-hydroxytaxa-4(20),11-dien-5alpha-yl acetate

CHEBI ID: CHEBI:50436

PubChem ID: 443488

Chemical Formula: C22 H34 O3

Smiles: CC1=C2C(CC3(CCC(C(=C)C3CC(C2(C)C)CC1)OC(=O)C)C)O

InChI: InChI=1S/C22H34O3/c1-13-7-8-16-11-17-14(2)19(25-15(3)23)9-10-22(17,6)12-18(24)20(13)21(16,4)5/h16-19,24H,2,7-12H2,1,3-6H3/t16-,17+,18-,19-,22-/m0/s1

Mass to charge: 364.28394

Retention Time: 12.48
410 Molecular Structure

8,9-DiHETrE

CHEBI ID: CHEBI:63970

PubChem ID: 5283144

Chemical Formula: C20 H34 O4

Smiles: CCCCCC=CCC=CCC(C(CC=CCCCC(=O)O)O)O

InChI: InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,12-9-,13-10-

Mass to charge: 339.25223

Retention Time: 11.179
411 Molecular Structure

Glycerol 3-phosphate

CHEBI ID: CHEBI:14336

PubChem ID: 754

Chemical Formula: C3 H9 O6 P

Smiles: C(C(COP(=O)(O)O)O)O

InChI: InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)

Mass to charge: 173.02052

Retention Time: 1.091
412 Molecular Structure

2P5MU968XW

CHEBI ID: CHEBI:6597

PubChem ID: 5462445

Chemical Formula: C16 H25 N O

Smiles: CC1CC2CC(=O)C3CCCN4C3(C1)C2CCC4

InChI: InChI=1S/C16H25NO/c1-11-8-12-9-15(18)14-5-3-7-17-6-2-4-13(12)16(14,17)10-11/h11-14H,2-10H2,1H3/t11-,12+,13-,14-,16-/m1/s1

Mass to charge: 248.20047

Retention Time: 10.648
413 Molecular Structure

Pregnanetriol

CHEBI ID: CHEBI:34464

PubChem ID: 101967

Chemical Formula: C21 H36 O3

Smiles: CC(C1(CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)O

InChI: InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1

Mass to charge: 354.2995

Retention Time: 12.567
414 Molecular Structure

(1Z)-N-[3-Hydroxy-2-(octanoyloxy)propyl]octanimidic acid

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C19 H37 N O4

Smiles: CCCCCCCC(=O)OC(CO)CN=C(O)CCCCCCC

InChI: InChI=1S/C19H37NO4/c1-3-5-7-9-11-13-18(22)20-15-17(16-21)24-19(23)14-12-10-8-6-4-2/h17,21H,3-16H2,1-2H3,(H,20,22)

Mass to charge: 344.27872

Retention Time: 11.168
415 Molecular Structure

SL9650000

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C29 H44 O2

Smiles: CC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O

InChI: InChI=1S/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3

Mass to charge: 425.341

Retention Time: 9.853
416 Molecular Structure

2-Methylaminoadenosine

CHEBI ID: CHEBI:1196

PubChem ID: 439946

Chemical Formula: C11 H16 N6 O4

Smiles: CNC1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N

InChI: InChI=1S/C11H16N6O4/c1-13-11-15-8(12)5-9(16-11)17(3-14-5)10-7(20)6(19)4(2-18)21-10/h3-4,6-7,10,18-20H,2H2,1H3,(H3,12,13,15,16)/t4-,6-,7-,10-/m1/s1

Mass to charge: 295.11472

Retention Time: 6.902
417 Molecular Structure

{4-Ethyl-6-[(3E)-2-ethyl-3-hexen-1-yl]-6-methyl-1,2-dioxan-3-yl}acetic acid

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C17 H30 O4

Smiles: CC/C=C/C(CC)CC1(C)CC(CC)C(CC(=O)O)OO1

InChI: InChI=1S/C17H30O4/c1-5-8-9-13(6-2)11-17(4)12-14(7-3)15(20-21-17)10-16(18)19/h8-9,13-15H,5-7,10-12H2,1-4H3,(H,18,19)/b9-8+

Mass to charge: 299.22107

Retention Time: 11.583
418 Molecular Structure

Leupeptin Ac-LL

CHEBI ID: CHEBI:220355

PubChem ID: 3910

Chemical Formula: C20 H38 N6 O4

Smiles: CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C

InChI: InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)

Mass to charge: 409.29382

Retention Time: 12.427
419 Molecular Structure

7-Hydroxymethyl-naphthalene-1,2-diol

CHEBI ID: NA

PubChem ID: 656879

Chemical Formula: C11 H10 O3

Smiles: C1=CC(=CC2=C1C=CC(=C2O)O)CO

InChI: InChI=1S/C11H10O3/c12-6-7-1-2-8-3-4-10(13)11(14)9(8)5-7/h1-5,12-14H,6H2

Mass to charge: 191.06992

Retention Time: 2.382
420 Molecular Structure

mephenesin

CHEBI ID: CHEBI:94398

PubChem ID: 4059

Chemical Formula: C10 H14 O3

Smiles: CC1=CC=CC=C1OCC(CO)O

InChI: InChI=1S/C10H14O3/c1-8-4-2-3-5-10(8)13-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3

Mass to charge: 224.12756

Retention Time: 1.696
421 Molecular Structure

Pivampicillin

CHEBI ID: CHEBI:8255

PubChem ID: 33478

Chemical Formula: C22 H29 N3 O6 S

Smiles: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)OCOC(=O)C(C)(C)C)C

InChI: InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1

Mass to charge: 462.17096

Retention Time: 2.938
422 Molecular Structure

Autumnolide

CHEBI ID: CHEBI:2933

PubChem ID: 442171

Chemical Formula: C15 H20 O5

Smiles: CC1CC2C(C(C3(C1C4C(C3O)O4)C)O)C(=C)C(=O)O2

InChI: InChI=1S/C15H20O5/c1-5-4-7-8(6(2)14(18)19-7)12(16)15(3)9(5)10-11(20-10)13(15)17/h5,7-13,16-17H,2,4H2,1,3H3/t5-,7-,8-,9-,10-,11-,12+,13+,15-/m1/s1

Mass to charge: 578.29456

Retention Time: 8.004
423 Molecular Structure

Montanol

CHEBI ID: CHEBI:6991

PubChem ID: 11953925

Chemical Formula: C21 H36 O4

Smiles: CC(C)C(=CC(=O)C(C)CCCC1(C(CCC(=CCO)CO1)O)C)C

InChI: InChI=1S/C21H36O4/c1-15(2)17(4)13-19(23)16(3)7-6-11-21(5)20(24)9-8-18(10-12-22)14-25-21/h10,13,15-16,20,22,24H,6-9,11-12,14H2,1-5H3/b17-13+,18-10+/t16-,20-,21+/m1/s1

Mass to charge: 353.26779

Retention Time: 9.698
424 Molecular Structure

Zeranol

CHEBI ID: CHEBI:35064

PubChem ID: 2999413

Chemical Formula: C18 H26 O5

Smiles: CC1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O

InChI: InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1

Mass to charge: 305.17419

Retention Time: 9.192
425 Molecular Structure

adenosine 5′-phosphoramidate

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C10 H15 N6 O6 P

Smiles: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(=O)O)[C@@H](O)[C@H]1O

InChI: InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1

Mass to charge: 345.07217

Retention Time: 8.967
426 Molecular Structure

(3alpha,11R,13beta,19alpha)-1,2-Didehydrocrinan-3,11-diol

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C16 H17 N O4

Smiles: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(=O)O)[C@@H](O)[C@H]1O

InChI: InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1

Mass to charge: 288.12234

Retention Time: 1.997
427 Molecular Structure

Epomediol

CHEBI ID: CHEBI:81225

PubChem ID: 115056

Chemical Formula: C10 H18 O3

Smiles: CC1(C2CC(C(O1)(C(C2)O)C)O)C

InChI: InChI=1S/C10H18O3/c1-9(2)6-4-7(11)10(3,13-9)8(12)5-6/h6-8,11-12H,4-5H2,1-3H3

Mass to charge: 187.13239

Retention Time: 11.6
428 Molecular Structure

2,8-Dihydroxy-4-isopropyl-3-methoxy-6-methyl-1-naphthaldehyde

CHEBI ID: CHEBI:188638

PubChem ID: 623685

Chemical Formula: C16 H18 O4

Smiles: CC1=CC2=C(C(=C1)O)C(=C(C(=C2C(C)C)OC)O)C=O

InChI: InChI=1S/C16H18O4/c1-8(2)13-10-5-9(3)6-12(18)14(10)11(7-17)15(19)16(13)20-4/h5-8,18-19H,1-4H3

Mass to charge: 275.1272

Retention Time: 8.526
429 Molecular Structure

2,3-Dihydroxypropyl 3-oxotetradecanoate

CHEBI ID: NA

PubChem ID: 92036169

Chemical Formula: C17 H32 O5

Smiles: CCCCCCCCCCCC(=O)CC(=O)OCC(CO)O

InChI: InChI=1S/C17H32O5/c1-2-3-4-5-6-7-8-9-10-11-15(19)12-17(21)22-14-16(20)13-18/h16,18,20H,2-14H2,1H3

Mass to charge: 299.22086

Retention Time: 7.742
430 Molecular Structure

Phalaenopsine T

CHEBI ID: CHEBI:8039

PubChem ID: 442751

Chemical Formula: C20 H27 N O5

Smiles: COC(=O)CC(CC1=CC=CC=C1)(C(=O)OCC2CCN3C2CCC3)O

InChI: InChI=1S/C20H27NO5/c1-25-18(22)13-20(24,12-15-6-3-2-4-7-15)19(23)26-14-16-9-11-21-10-5-8-17(16)21/h2-4,6-7,16-17,24H,5,8-14H2,1H3/t16-,17+,20-/m1/s1

Mass to charge: 362.19543

Retention Time: 8.737
431 Molecular Structure

Methyl 9-oxononanoate

CHEBI ID: CHEBI:177721

PubChem ID: 74732

Chemical Formula: C10 H18 O3

Smiles: COC(=O)CCCCCCCC=O

InChI: InChI=1S/C10H18O3/c1-13-10(12)8-6-4-2-3-5-7-9-11/h9H,2-8H2,1H3

Mass to charge: 187.13248

Retention Time: 10.142
432 Molecular Structure

8,8a-Deoxyoleandolide

CHEBI ID: CHEBI:29504

PubChem ID: 193898

Chemical Formula: C20 H36 O6

Smiles: CC1CC(C(=O)C(C(C(C(OC(=O)C(C(C(C1O)C)O)C)C)C)O)C)C

InChI: InChI=1S/C20H36O6/c1-9-8-10(2)17(22)13(5)19(24)14(6)20(25)26-15(7)11(3)18(23)12(4)16(9)21/h9-15,17-19,22-24H,8H2,1-7H3/t9-,10+,11+,12+,13-,14-,15-,17+,18+,19+/m1/s1

Mass to charge: 355.24741

Retention Time: 10.659
433 Molecular Structure

9,10-Dihydroxy-11-(3-pentyl-2-oxiranyl)undecanoic acid

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C18 H34 O5

Smiles: CCCCCC1OC1CC(O)C(O)CCCCCCCC(=O)O

InChI: InChI=1S/C18H34O5/c1-2-3-7-11-16-17(23-16)13-15(20)14(19)10-8-5-4-6-9-12-18(21)22/h14-17,19-20H,2-13H2,1H3,(H,21,22)

Mass to charge: 353.22919

Retention Time: 8.834
434 Molecular Structure

Nagilactone C

CHEBI ID: NA

PubChem ID: 72505

Chemical Formula: C19 H22 O7

Smiles: CC(C)C1=C2C(C3C4C(C(C5C(C4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C)O

InChI: InChI=1S/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3/t10-,12-,13-,14-,15+,16-,18-,19-/m1/s1

Mass to charge: 345.13226

Retention Time: 2.711
435 Molecular Structure

Strigolactone ABC-rings

CHEBI ID: CHEBI:81465

PubChem ID: 46174042

Chemical Formula: C14 H18 O3

Smiles: CC1(CCCC2=C1C3C(C2)C(=CO)C(=O)O3)C

InChI: InChI=1S/C14H18O3/c1-14(2)5-3-4-8-6-9-10(7-15)13(16)17-12(9)11(8)14/h7,9,12,15H,3-6H2,1-2H3/b10-7+/t9-,12+/m1/s1

Mass to charge: 267.15854

Retention Time: 10.502
436 Molecular Structure

(+)-Australine

CHEBI ID: CHEBI:2568

PubChem ID: 189377

Chemical Formula: C8 H15 N O4

Smiles: C1CN2C(C(C(C2C1O)O)O)CO

InChI: InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5+,6+,7-,8-/m1/s1

Mass to charge: 379.20657

Retention Time: 1.571
437 Molecular Structure

Verapamil

CHEBI ID: CHEBI:77733

PubChem ID: 2520

Chemical Formula: C27 H38 N2 O4

Smiles: CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC

InChI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3

Mass to charge: 453.27719

Retention Time: 11.75
438 Molecular Structure

mozenavir

CHEBI ID: NA

PubChem ID: 154044

Chemical Formula: C33 H36 N4 O3

Smiles: C1=CC=C(C=C1)CC2C(C(C(N(C(=O)N2CC3=CC(=CC=C3)N)CC4=CC(=CC=C4)N)CC5=CC=CC=C5)O)O

InChI: InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1

Mass to charge: 535.26929

Retention Time: 10.133
439 Molecular Structure

Beta-Naphthoxyacetic Acid

CHEBI ID: CHEBI:50397

PubChem ID: 8422

Chemical Formula: C12 H10 O3

Smiles: C1=CC=C2C=C(C=CC2=C1)OCC(=O)O

InChI: InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)

Mass to charge: 403.11935

Retention Time: 2.98
440 Molecular Structure

narbomycin

CHEBI ID: CHEBI:29649

PubChem ID: 5282036

Chemical Formula: C28 H47 N O7

Smiles: CCC1C(C=CC(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)C

InChI: InChI=1S/C28H47NO7/c1-10-23-15(2)11-12-22(30)16(3)13-17(4)26(19(6)24(31)20(7)27(33)35-23)36-28-25(32)21(29(8)9)14-18(5)34-28/h11-12,15-21,23,25-26,28,32H,10,13-14H2,1-9H3/b12-11+/t15-,16-,17+,18-,19+,20-,21+,23-,25-,26+,28+/m1/s1

Mass to charge: 508.32953

Retention Time: 13.588
441 Molecular Structure

Tocopherol

CHEBI ID: CHEBI:18145

PubChem ID: 14985

Chemical Formula: C29 H50 O2

Smiles: CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C

InChI: InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1

Mass to charge: 413.37695

Retention Time: 12.112
442 Molecular Structure

crinamidine

CHEBI ID: CHEBI:31436

PubChem ID: 399204

Chemical Formula: C17 H19 N O5

Smiles: COC1=C2CN3CCC4(C3CC(C5C4O5)O)C2=CC6=C1OCO6

InChI: InChI=1S/C17H19NO5/c1-20-13-8-6-18-3-2-17(9(8)4-11-15(13)22-7-21-11)12(18)5-10(19)14-16(17)23-14/h4,10,12,14,16,19H,2-3,5-7H2,1H3/t10-,12-,14+,16+,17+/m1/s1

Mass to charge: 318.13248

Retention Time: 1.035
443 Molecular Structure

2-oxo-7-methylthioheptanoic acid

CHEBI ID: CHEBI:80968

PubChem ID: 22266655

Chemical Formula: C8 H14 O3 S

Smiles: CSCCCCCC(=O)C(=O)O

InChI: InChI=1S/C8H14O3S/c1-12-6-4-2-3-5-7(9)8(10)11/h2-6H2,1H3,(H,10,11)

Mass to charge: 422.16504

Retention Time: 1.676
444 Molecular Structure

usambarensine

CHEBI ID: CHEBI:9910

PubChem ID: 5281413

Chemical Formula: C29 H28 N4

Smiles: CC=C1CN2CCC3=C(C2CC1CC4=NC=CC5=C4NC6=CC=CC=C56)NC7=CC=CC=C37

InChI: InChI=1S/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3/b18-2-/t19-,27-/m0/s1

Mass to charge: 431.22391

Retention Time: 7.0
445 Molecular Structure

phalloidin

CHEBI ID: NA

PubChem ID: 4752

Chemical Formula: C35 H48 N8 O11 S

Smiles: CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C)C(C)O

InChI: InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)

Mass to charge: 787.30798

Retention Time: 6.646
446 Molecular Structure

Sarpogrelate

CHEBI ID: CHEBI:135697

PubChem ID: 5160

Chemical Formula: C24 H31 N O6

Smiles: CN(C)CC(COC1=CC=CC=C1CCC2=CC(=CC=C2)OC)OC(=O)CCC(=O)O

InChI: InChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27)

Mass to charge: 430.22183

Retention Time: 8.909
447 Molecular Structure

4-aminoresorcinol

CHEBI ID: NA

PubChem ID: 432827

Chemical Formula: C6 H7 N O2

Smiles: C1=CC(=C(C=C1O)O)N

InChI: InChI=1S/C6H7NO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H,7H2

Mass to charge: 126.05466

Retention Time: 14.908
448 Molecular Structure

AJ4900000

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C2 H4 O5 S

Smiles: O=C(O)CS(=O)(=O)O

InChI: InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)

Mass to charge: 140.98555

Retention Time: 14.598
449 Molecular Structure

Tridemorph

CHEBI ID: CHEBI:83365

PubChem ID: 32518

Chemical Formula: C19 H39 N O

Smiles: CCCCCCCCCCCCCN1CC(OC(C1)C)C

InChI: InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3

Mass to charge: 298.30948

Retention Time: 14.064
450 Molecular Structure

doxercalciferol

CHEBI ID: CHEBI:4712

PubChem ID: 5281107

Chemical Formula: C28 H44 O2

Smiles: CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C

InChI: InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1

Mass to charge: 413.34079

Retention Time: 13.405
451 Molecular Structure

cis-2-Carboxycyclohexyl-acetic acid

CHEBI ID: CHEBI:35078

PubChem ID: 656884

Chemical Formula: C9 H14 O4

Smiles: C1CCC(C(C1)CC(=O)O)C(=O)O

InChI: InChI=1S/C9H14O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h6-7H,1-5H2,(H,10,11)(H,12,13)/t6-,7-/m0/s1

Mass to charge: 169.08559

Retention Time: 1.97
452 Molecular Structure

solanapyrone D

CHEBI ID: CHEBI:38240

PubChem ID: 184769

Chemical Formula: C18 H22 O4

Smiles: CC1C=CC2CCCCC2C1C3=CC(=C(C(=O)O3)C=O)OC

InChI: InChI=1S/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3/t11-,12+,13-,17-/m1/s1

Mass to charge: 335.18472

Retention Time: 9.83
453 Molecular Structure

(1R,2R,3S,5R,6R,7R,8S,9S,12R)-2,8-Dihydroxy-12-isopropenyl-7-methyl-11H-spiro[4,10-dioxatetracyclo[7.2.1.0~2,7~.0~3,5~]dodecane-6,2'-oxiran]-11-one

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C15 H18 O6

Smiles: C=C(C)[C@@H]1[C@@H]2OC(=O)[C@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]1(C)[C@@H]2O

InChI: InChI=1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7-,8-,9+,10+,11-,13-,14+,15-/m0/s1

Mass to charge: 295.11688

Retention Time: 7.357
454 Molecular Structure

1-Acetylcyclohexyl acetate

CHEBI ID: CHEBI:169562

PubChem ID: 62017

Chemical Formula: C10 H16 O3

Smiles: CC(=O)C1(CCCCC1)OC(=O)C

InChI: InChI=1S/C10H16O3/c1-8(11)10(13-9(2)12)6-4-3-5-7-10/h3-7H2,1-2H3

Mass to charge: 217.14313

Retention Time: 2.16
455 Molecular Structure

4-{[(2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)methyl]amino}benzoic acid

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C14 H16 N6 O3

Smiles: Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)O)cc1)N2

InChI: InChI=1S/C14H16N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,9,16,18H,5-6H2,(H,22,23)(H4,15,17,19,20,21)

Mass to charge: 315.11956

Retention Time: 10.281
456 Molecular Structure

S(8)-(2-methylbutanoyl)dihydrolipoamide

CHEBI ID: CHEBI:28692

PubChem ID: 440565

Chemical Formula: C13 H25 N O2 S2

Smiles: CCC(C)C(=O)SCCC(CCCCC(=O)N)S

InChI: InChI=1S/C13H25NO2S2/c1-3-10(2)13(16)18-9-8-11(17)6-4-5-7-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15)

Mass to charge: 330.09619

Retention Time: 2.701
457 Molecular Structure

(+)-[6]-Gingerol

CHEBI ID: CHEBI:10136

PubChem ID: 442793

Chemical Formula: C17 H26 O4

Smiles: CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O

InChI: InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1

Mass to charge: 295.18945

Retention Time: 12.008
458 Molecular Structure

Deoxyshikonin

CHEBI ID: CHEBI:81530

PubChem ID: 98914

Chemical Formula: C16 H16 O4

Smiles: CC(=CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)C

InChI: InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3

Mass to charge: 562.242

Retention Time: 8.128
459 Molecular Structure

(25R)-3-Oxocholest-4-en-26-al

CHEBI ID: CHEBI:83862

PubChem ID: 86290155

Chemical Formula: C27 H42 O2

Smiles: CC(CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C=O

InChI: InChI=1S/C27H42O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16-19,22-25H,5-15H2,1-4H3/t18-,19-,22+,23-,24+,25+,26+,27-/m1/s1

Mass to charge: 399.32523

Retention Time: 14.197
460 Molecular Structure

Bitertanol

CHEBI ID: CHEBI:83851

PubChem ID: 91656

Chemical Formula: C20 H23 N3 O2

Smiles: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O

InChI: InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3

Mass to charge: 338.18552

Retention Time: 11.588
461 Molecular Structure

phyllanthin

CHEBI ID: CHEBI:8177

PubChem ID: 358901

Chemical Formula: C24 H34 O6

Smiles: COCC(CC1=CC(=C(C=C1)OC)OC)C(CC2=CC(=C(C=C2)OC)OC)COC

InChI: InChI=1S/C24H34O6/c1-25-15-19(11-17-7-9-21(27-3)23(13-17)29-5)20(16-26-2)12-18-8-10-22(28-4)24(14-18)30-6/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20-/m1/s1

Mass to charge: 451.26837

Retention Time: 9.838
462 Molecular Structure

[(3S,3aR,5aR,7Z,11E,14aR,14bR)-3-Isopropenyl-5a,12,14b-trimethyl-1,2,3,3a,4,5,5a,6,9,10,13,14,14a,14b-tetradecahydrocycloundeca[e]inden-8-yl]methanol

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C25 H40 O

Smiles: C=C(C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C/C=C(\CO)CC/C=C(\C)CC[C@H]12

InChI: InChI=1S/C25H40O/c1-18(2)21-12-16-25(5)22(21)13-15-24(4)14-11-20(17-26)8-6-7-19(3)9-10-23(24)25/h7,11,21-23,26H,1,6,8-10,12-17H2,2-5H3/b19-7+,20-11-/t21-,22-,23-,24+,25-/m1/s1

Mass to charge: 339.30377

Retention Time: 12.966
463 Molecular Structure

picoprazole

CHEBI ID: NA

PubChem ID: 71223

Chemical Formula: C17 H17 N3 O3 S

Smiles: CC1=C(N=CC=C1)CS(=O)C2=NC3=C(N2)C=C(C(=C3)C(=O)OC)C

InChI: InChI=1S/C17H17N3O3S/c1-10-5-4-6-18-15(10)9-24(22)17-19-13-7-11(2)12(16(21)23-3)8-14(13)20-17/h4-8H,9H2,1-3H3,(H,19,20)

Mass to charge: 342.09344

Retention Time: 3.212
464 Molecular Structure

Glycidyl Stearate

CHEBI ID: CHEBI:82470

PubChem ID: 62642

Chemical Formula: C21 H40 O3

Smiles: CCCCCCCCCCCCCCCCCC(=O)OCC1CO1

InChI: InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h20H,2-19H2,1H3

Mass to charge: 341.30423

Retention Time: 12.272
465 Molecular Structure

glycidyl oleate

CHEBI ID: CHEBI:82469

PubChem ID: 5354568

Chemical Formula: C21 H38 O3

Smiles: CCCCCCCCC=CCCCCCCCC(=O)OCC1CO1

InChI: InChI=1S/C21H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h9-10,20H,2-8,11-19H2,1H3/b10-9-

Mass to charge: 339.28867

Retention Time: 9.862
466 Molecular Structure

creosol

CHEBI ID: CHEBI:89886

PubChem ID: 7144

Chemical Formula: C8 H10 O2

Smiles: CC1=CC(=C(C=C1)O)OC

InChI: InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3

Mass to charge: 180.10149

Retention Time: 2.716
467 Molecular Structure

Cinncassiol D4

CHEBI ID: CHEBI:81251

PubChem ID: 46173971

Chemical Formula: C20 H32 O5

Smiles: CC1C(CC2(C1C3C4(C5C2(CC(C4(C(C5)C(C)C)C)(O3)O)C)O)O)O

InChI: InChI=1S/C20H32O5/c1-9(2)11-6-13-16(4)8-19(23)17(11,5)20(13,24)15(25-19)14-10(3)12(21)7-18(14,16)22/h9-15,21-24H,6-8H2,1-5H3/t10-,11+,12+,13+,14+,15-,16?,17-,18-,19?,20-/m1/s1

Mass to charge: 375.2135

Retention Time: 11.335
468 Molecular Structure

N(4)-phosphoagmatine

CHEBI ID: CHEBI:17358

PubChem ID: 439793

Chemical Formula: C5 H15 N4 O3 P

Smiles: C(CCN=C(N)N)CNP(=O)(O)O

InChI: InChI=1S/C5H15N4O3P/c6-5(7)8-3-1-2-4-9-13(10,11)12/h1-4H2,(H4,6,7,8)(H3,9,10,11,12)

Mass to charge: 211.09605

Retention Time: 1.302
469 Molecular Structure

Tiaprost

CHEBI ID: CHEBI:180617

PubChem ID: 6441899

Chemical Formula: C20 H28 O6 S

Smiles: C1C(C(C(C1O)C=CC(COC2=CSC=C2)O)CC=CCCCC(=O)O)O

InChI: InChI=1S/C20H28O6S/c21-14(12-26-15-9-10-27-13-15)7-8-17-16(18(22)11-19(17)23)5-3-1-2-4-6-20(24)25/h1,3,7-10,13-14,16-19,21-23H,2,4-6,11-12H2,(H,24,25)/b3-1-,8-7+/t14?,16-,17-,18+,19-/m1/s1

Mass to charge: 429.19574

Retention Time: 1.754
470 Molecular Structure

ISOXYL

CHEBI ID: CHEBI:135637

PubChem ID: 3001386

Chemical Formula: C10 H17 N3 O2

Smiles: CC(C)CCOC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)OCCC(C)C

InChI: InChI=1S/C23H32N2O2S/c1-17(2)13-15-26-21-9-5-19(6-10-21)24-23(28)25-20-7-11-22(12-8-20)27-16-14-18(3)4/h5-12,17-18H,13-16H2,1-4H3,(H2,24,25,28)

Mass to charge: 250.09479

Retention Time: 0.858
471 Molecular Structure

Nuatigenin

CHEBI ID: CHEBI:15574

PubChem ID: 440453

Chemical Formula: C27 H42 O4

Smiles: CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)OC16CCC(O6)(C)CO

InChI: InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1

Mass to charge: 431.31467

Retention Time: 13.228
472 Molecular Structure

Lomitapide

CHEBI ID: CHEBI:72297

PubChem ID: 9853053

Chemical Formula: C39 H37 F6 N3 O2

Smiles: C1CN(CCC1NC(=O)C2=CC=CC=C2C3=CC=C(C=C3)C(F)(F)F)CCCCC4(C5=CC=CC=C5C6=CC=CC=C64)C(=O)NCC(F)(F)F

InChI: InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49)

Mass to charge: 694.28369

Retention Time: 7.328
473 Molecular Structure

Belnacasan

CHEBI ID: CHEBI:188567

PubChem ID: 11398092

Chemical Formula: C24 H33 Cl N4 O6

Smiles: CCOC1C(CC(=O)O1)NC(=O)C2CCCN2C(=O)C(C(C)(C)C)NC(=O)C3=CC(=C(C=C3)N)Cl

InChI: InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)/t16-,17-,19+,23+/m0/s1

Mass to charge: 621.1955

Retention Time: 2.939
474 Molecular Structure

Zicronapine

CHEBI ID: CHEBI:177409

PubChem ID: 11465618

Chemical Formula: C22 H27 Cl N2

Smiles: CC1(CN(CCN1C)C2CC(C3=C2C=C(C=C3)Cl)C4=CC=CC=C4)C

InChI: InChI=1S/C22H27ClN2/c1-22(2)15-25(12-11-24(22)3)21-14-19(16-7-5-4-6-8-16)18-10-9-17(23)13-20(18)21/h4-10,13,19,21H,11-12,14-15H2,1-3H3/t19-,21+/m0/s1

Mass to charge: 389.15469

Retention Time: 3.681
475 Molecular Structure

Sophoraflavanone G

CHEBI ID: CHEBI:50209

PubChem ID: 72936

Chemical Formula: C25 H28 O6

Smiles: CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)C(=C)C)C

InChI: InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15-,23+/m1/s1

Mass to charge: 425.19724

Retention Time: 10.69
476 Molecular Structure

Nervonic acid

CHEBI ID: CHEBI:44247

PubChem ID: 5281120

Chemical Formula: C24 H46 O2

Smiles: CCCCCCCCC=CCCCCCCCCCCCCCC(=O)O

InChI: InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9-

Mass to charge: 367.3562

Retention Time: 14.414
477 Molecular Structure

6-Keto-PGF1?

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C20 H34 O6

Smiles: CCCCCC(O)/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)O)[C@@H](O)C[C@H]1O

InChI: InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14?,16-,17-,18-,19+/m1/s1

Mass to charge: 371.24219

Retention Time: 10.972
478 Molecular Structure

gemeprost

CHEBI ID: CHEBI:135626

PubChem ID: 5282237

Chemical Formula: C23 H38 O5

Smiles: CCCCC(C)(C)C(C=CC1C(CC(=O)C1CCCCC=CC(=O)OC)O)O

InChI: InChI=1S/C23H38O5/c1-5-6-15-23(2,3)21(26)14-13-18-17(19(24)16-20(18)25)11-9-7-8-10-12-22(27)28-4/h10,12-14,17-18,20-21,25-26H,5-9,11,15-16H2,1-4H3/b12-10+,14-13+/t17-,18-,20-,21-/m1/s1

Mass to charge: 412.30508

Retention Time: 10.149
479 Molecular Structure

4beta-methylzymosterol-4-carbaldehyde

CHEBI ID: CHEBI:87287

PubChem ID: 22298937

Chemical Formula: C29 H46 O2

Smiles: CC(CCC=C(C)C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4(C)C=O)O)C)C

InChI: InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,18,20,22-23,25-26,31H,7,9-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1

Mass to charge: 427.35614

Retention Time: 12.268
480 Molecular Structure

(±)-(2E)-Abscisic acid

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C15 H20 O4

Smiles: CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/C(=O)O

InChI: InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+

Mass to charge: 265.14334

Retention Time: 8.04
481 Molecular Structure

7-Ethoxyresorufin

CHEBI ID: CHEBI:34480

PubChem ID: 3294

Chemical Formula: C14 H11 N O3

Smiles: CCOC1=CC2=C(C=C1)N=C3C=CC(=O)C=C3O2

InChI: InChI=1S/C14H11NO3/c1-2-17-10-4-6-12-14(8-10)18-13-7-9(16)3-5-11(13)15-12/h3-8H,2H2,1H3

Mass to charge: 242.08058

Retention Time: 1.59
482 Molecular Structure

3,3-difluoro-17-methyl-5?-androstan-17?-ol

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C20 H32 F2 O

Smiles: C[C@]12CCC(F)(F)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O

InChI: InChI=1S/C20H32F2O/c1-17-10-11-20(21,22)12-13(17)4-5-14-15(17)6-8-18(2)16(14)7-9-19(18,3)23/h13-16,23H,4-12H2,1-3H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1

Mass to charge: 325.23404

Retention Time: 10.095
483 Molecular Structure

eberconazole

CHEBI ID: CHEBI:83584

PubChem ID: 72051

Chemical Formula: C18 H14 Cl2 N2

Smiles: C1CC2=C(C(C3=CC=CC=C31)N4C=CN=C4)C(=CC(=C2)Cl)Cl

InChI: InChI=1S/C18H14Cl2N2/c19-14-9-13-6-5-12-3-1-2-4-15(12)18(17(13)16(20)10-14)22-8-7-21-11-22/h1-4,7-11,18H,5-6H2

Mass to charge: 387.06677

Retention Time: 7.987
484 Molecular Structure

Monobenzone

CHEBI ID: CHEBI:34380

PubChem ID: 7638

Chemical Formula: C13 H12 O2

Smiles: C1=CC=C(C=C1)COC2=CC=C(C=C2)O

InChI: InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2

Mass to charge: 242.11691

Retention Time: 2.685
485 Molecular Structure

IN00488

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C17 H14 O5

Smiles: COc1ccc(-c2cc(=O)c3c(O)cc(OC)cc3o2)cc1

InChI: InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3

Mass to charge: 299.09082

Retention Time: 8.535
486 Molecular Structure

2,3-dihydroxy-DDT

CHEBI ID: CHEBI:46745

PubChem ID: 441118

Chemical Formula: C14 H9 Cl5 O2

Smiles: C1=CC(=CC=C1C(C2=C(C(=C(C=C2)Cl)O)O)C(Cl)(Cl)Cl)Cl

InChI: InChI=1S/C14H9Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11,20-21H

Mass to charge: 420.85388

Retention Time: 13.146
487 Molecular Structure

(22R,23R,24S)-22,23-Dihydroxyergost-4-en-3-one

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C28 H46 O3

Smiles: CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI: InChI=1S/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h15-18,21-26,30-31H,7-14H2,1-6H3/t17-,18-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1

Mass to charge: 431.35056

Retention Time: 11.902
488 Molecular Structure

3-(6-Amino-1H-purin-1-yl)-1-propanol

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C8 H11 N5 O

Smiles: Nc1c2ncnc-2ncn1CCCO

InChI: InChI=1S/C8H11N5O/c9-7-6-8(11-4-10-6)12-5-13(7)2-1-3-14/h4-5,14H,1-3,9H2

Mass to charge: 194.10347

Retention Time: 1.4
489 Molecular Structure

Histamine

CHEBI ID: CHEBI:18295

PubChem ID: 774

Chemical Formula: C5 H9 N3

Smiles: C1=C(NC=N1)CCN

InChI: InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)

Mass to charge: 144.11288

Retention Time: 1.633
490 Molecular Structure

3A-Deolivosylpremithramycin B

CHEBI ID: CHEBI:81905

PubChem ID: 53297401

Chemical Formula: C47 H62 O21

Smiles: CC1C(C(CC(O1)OC2=CC3=CC4=C(C(=C3C(=C2C)O)O)C(=O)C5(C(C4)C(C(=O)C(=C5O)C(=O)C)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)(C)O)O)O

InChI: InChI=1S/C47H62O21/c1-16-26(65-29-12-25(49)37(51)18(3)61-29)11-23-9-22-10-24-42(60-8)41(55)33(17(2)48)44(57)47(24,45(58)35(22)40(54)34(23)36(16)50)68-31-14-28(39(53)20(5)63-31)66-30-13-27(38(52)19(4)62-30)67-32-15-46(7,59)43(56)21(6)64-32/h9,11,18-21,24-25,27-32,37-39,42-43,49-54,56-57,59H,10,12-15H2,1-8H3/t18-,19-,20-,21-,24+,25-,27-,28-,29+,30+,31+,32+,37-,38+,39-,42+,43-,46+,47-/m1/s1

Mass to charge: 961.37488

Retention Time: 6.523
491 Molecular Structure

Traumatic Acid

CHEBI ID: CHEBI:545687

PubChem ID: 5283028

Chemical Formula: C12 H20 O4

Smiles: C(CCCCC(=O)O)CCCC=CC(=O)O

InChI: InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+

Mass to charge: 229.14293

Retention Time: 8.88
492 Molecular Structure

Trenbolone Acetate

CHEBI ID: CHEBI:192671

PubChem ID: 66359

Chemical Formula: C20 H24 O3

Smiles: CC(=O)OC1CCC2C1(C=CC3=C4CCC(=O)C=C4CCC23)C

InChI: InChI=1S/C20H24O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h9-11,17-19H,3-8H2,1-2H3/t17-,18+,19+,20+/m1/s1

Mass to charge: 311.16522

Retention Time: 9.557
493 Molecular Structure

?-Ribazole

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C14 H18 N2 O4

Smiles: Cc1cc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1C

InChI: InChI=1S/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-19H,5H2,1-2H3/t11-,12-,13-,14+/m1/s1

Mass to charge: 261.12283

Retention Time: 2.644
494 Molecular Structure

3,3'-{[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepane-1,3-diyl]bis(methylene)}bis[N-(1,3-thiazol-2-yl)benzamide]

CHEBI ID: CHEBI:10050

PubChem ID: 441046

Chemical Formula: C41 H38 N6 O5 S2

Smiles: C1=CC=C(C=C1)CC2C(C(C(N(C(=O)N2CC3=CC(=CC=C3)C(=O)NC4=NC=CS4)CC5=CC(=CC=C5)C(=O)NC6=NC=CS6)CC7=CC=CC=C7)O)O

InChI: InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34-,35+,36+/m1/s1

Mass to charge: 803.22931

Retention Time: 4.891
495 Molecular Structure

Oxyphencyclimine

CHEBI ID: CHEBI:7868

PubChem ID: 4642

Chemical Formula: C20 H28 N2 O3

Smiles: CN1CCCN=C1COC(=O)C(C2CCCCC2)(C3=CC=CC=C3)O

InChI: InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3

Mass to charge: 345.21637

Retention Time: 10.179
496 Molecular Structure

Methyl 11-(6-oxabicyclo[3.1.0]hex-2-yl)undecanoate

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C17 H30 O3

Smiles: COC(=O)CCCCCCCCCCC1CCC2OC12

InChI: InChI=1S/C17H30O3/c1-19-16(18)11-9-7-5-3-2-4-6-8-10-14-12-13-15-17(14)20-15/h14-15,17H,2-13H2,1H3

Mass to charge: 283.2261

Retention Time: 8.121
497 Molecular Structure

fosazepam

CHEBI ID: NA

PubChem ID: 37114

Chemical Formula: C18 H18 Cl N2 O2 P

Smiles: CP(=O)(C)CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3

InChI: InChI=1S/C18H18ClN2O2P/c1-24(2,23)12-21-16-9-8-14(19)10-15(16)18(20-11-17(21)22)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3

Mass to charge: 419.09299

Retention Time: 5.205
498 Molecular Structure

isothebaine

CHEBI ID: CHEBI:6066

PubChem ID: 11281

Chemical Formula: C19 H21 N O3

Smiles: CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=CC=C4)OC)O)OC

InChI: InChI=1S/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/t13-/m0/s1

Mass to charge: 312.159

Retention Time: 8.754
499 Molecular Structure

vatalanib

CHEBI ID: CHEBI:90620

PubChem ID: 151194

Chemical Formula: C20 H15 Cl N4

Smiles: C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4

InChI: InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)

Mass to charge: 405.11359

Retention Time: 5.621
500 Molecular Structure

12(S)-HHT

CHEBI ID: CHEBI:63977

PubChem ID: 5283141

Chemical Formula: C17 H28 O3

Smiles: CCCCCC(C=CC=CCC=CCCCC(=O)O)O

InChI: InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1

Mass to charge: 281.21024

Retention Time: 9.661
501 Molecular Structure

N-{3-[(4-{(Z)-[(2,3-Dihydroxyphenyl)(hydroxy)methylene]amino}butyl){[2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino]propyl}-2,3-dihydroxybenzenecarboximidic acid

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C32 H36 N4 O10

Smiles: CC1OC(c2cccc(O)c2O)=NC1C(=O)N(CCCCN=C(O)c1cccc(O)c1O)CCCN=C(O)c1cccc(O)c1O

InChI: InChI=1S/C32H36N4O10/c1-18-25(35-31(46-18)21-10-6-13-24(39)28(21)42)32(45)36(17-7-15-34-30(44)20-9-5-12-23(38)27(20)41)16-3-2-14-33-29(43)19-8-4-11-22(37)26(19)40/h4-6,8-13,18,25,37-42H,2-3,7,14-17H2,1H3,(H,33,43)(H,34,44)

Mass to charge: 669.2785

Retention Time: 8.136
502 Molecular Structure

9-(5-S-Propyl-5-thiopentofuranosyl)-9H-purin-6-amine

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C13 H19 N5 O3 S

Smiles: CCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

InChI: InChI=1S/C13H19N5O3S/c1-2-3-22-4-7-9(19)10(20)13(21-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1

Mass to charge: 668.27448

Retention Time: 2.154
503 No Image Available

(1'R,2'R,3S,3aR,4S,5'S,6R,6aR,9'R,9aR,9bR,10'R,11'R)-2',6-Dihydroxy-2',6,9,11'-tetramethyl-6'-methylene-2,7'-dioxo-3a,4,5,6,6a,7,9a,9b-octahydrospiro[azuleno[4,5-b]furan-3,12'-[8]oxatetracyclo[9.2.2.0 ~1,10~.0~5,9~]pentadec[14]en]-4-yl acetate

CHEBI ID: NA

PubChem ID: NA

Chemical Formula: C32 H40 O8

Smiles: NA

InChI: NA

Mass to charge: 611.28339

Retention Time: 4.427
504 Molecular Structure

Arecaidine

CHEBI ID: CHEBI:2813

PubChem ID: 10355

Chemical Formula: C7 H11 N O2

Smiles: CN1CCC=C(C1)C(=O)O

InChI: InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)

Mass to charge: 183.11243

Retention Time: 14.837
505 Molecular Structure

Hydroquinone

CHEBI ID: NA

PubChem ID: 785

Chemical Formula: C6 H6 O2

Smiles: C1=CC(=CC=C1O)O

InChI: InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H

Mass to charge: 111.04376

Retention Time: 14.971
506 Molecular Structure

Mandenol

CHEBI ID: CHEBI:31572

PubChem ID: 5282184

Chemical Formula: C20 H36 O2

Smiles: CCCCCC=CCC=CCCCCCCCC(=O)OCC

InChI: InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11-

Mass to charge: 387.29269

Retention Time: 11.119
507 Molecular Structure

Patidegib

CHEBI ID: CHEBI:177425

PubChem ID: 25027363

Chemical Formula: C29 H48 N2 O3 S

Smiles: CC1CC2C(C(C3(O2)CCC4C5CCC6CC(CCC6(C5CC4=C(C3)C)C)NS(=O)(=O)C)C)NC1

InChI: InChI=1S/C29H48N2O3S/c1-17-12-26-27(30-16-17)19(3)29(34-26)11-9-22-23-7-6-20-13-21(31-35(5,32)33)8-10-28(20,4)25(23)14-24(22)18(2)15-29/h17,19-23,25-27,30-31H,6-16H2,1-5H3/t17-,19+,20+,21+,22-,23-,25-,26+,27-,28-,29-/m0/s1

Mass to charge: 503.33145

Retention Time: 12.162
508 Molecular Structure

Icosanoyl-CoA

CHEBI ID: CHEBI:15527

PubChem ID: 3081439

Chemical Formula: C41 H74 N7 O17 P3 S

Smiles: CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O

InChI: InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t30-,34-,35-,36+,40-/m1/s1

Mass to charge: 531.71075

Retention Time: 7.4