Exact Mass: 268.1548752

Diethylstilbestrol

4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol

Diethylstilbestrol is a synthetic estrogen that was developed to supplement a womans natural estrogen production. In 1971, the Food and Drug Administration (FDA) issued a Drug Bulletin advising physicians to stop prescribing DES to pregnant women because it was linked to a rare vaginal cancer in female offspring. Diethylstilbesterol is found in gram bean. Diethylstilbestrol is a synthetic nonsteroidal estrogen used in the treatment of menopausal and postmenopausal disorders. It was also used formerly as a growth promoter in animals. According to the Fourth Annual Report on Carcinogens (NTP 85-002, 1985), diethylstilbestrol has been listed as a known carcinogen. (Merck, 11th ed). G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03C - Estrogens > G03CC - Estrogens, combinations with other drugs G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03C - Estrogens > G03CB - Synthetic estrogens, plain L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02A - Hormones and related agents > L02AA - Estrogens D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D009676 - Noxae > D002273 - Carcinogens

Michlers ketone

Bis[4-(dimethylamino)phenyl]methanone

INTERNAL_ID 250; CONFIDENCE standard compound; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9520; ORIGINAL_PRECURSOR_SCAN_NO 9519 CONFIDENCE standard compound; INTERNAL_ID 250; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9492; ORIGINAL_PRECURSOR_SCAN_NO 9487 CONFIDENCE standard compound; INTERNAL_ID 250; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9500; ORIGINAL_PRECURSOR_SCAN_NO 9498 CONFIDENCE standard compound; INTERNAL_ID 250; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9534; ORIGINAL_PRECURSOR_SCAN_NO 9532 CONFIDENCE standard compound; INTERNAL_ID 250; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9547; ORIGINAL_PRECURSOR_SCAN_NO 9546 CONFIDENCE standard compound; INTERNAL_ID 250; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9470; ORIGINAL_PRECURSOR_SCAN_NO 9468 CONFIDENCE standard compound; INTERNAL_ID 250; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9520; ORIGINAL_PRECURSOR_SCAN_NO 9519 CONFIDENCE standard compound; INTERNAL_ID 2291 CONFIDENCE standard compound; INTERNAL_ID 8123 CONFIDENCE standard compound; INTERNAL_ID 4144

Equilin

Estra-1,3,5(10),7-tetraen-17-one, 3-hydroxy-

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones Same as: D04041

Histidylleucine

(2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanoic acid

Histidylleucine is a dipeptide composed of histidine and leucine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

4-METHYL-2,4-BIS(4-HYDROXYPHENYL)PENT-1-ENE

Phenol, 4,4-(1,1-dimethyl-3-methylene-1,3-propanediyl)bis-

17-Dihydro Equilenin

17alpha-Dihydroequilenin

Oprea1_798169

3-Hydroxyestra-1,3,5(10),6-tetraen-17-one

Indanestrol

4,4-(2-Ethyl-1-butenylidene)diphenol

1,1-Bis(4-hydroxyphenyl)-2-ethyl-1-butene

Methyldymron

N-methyl-N-phenyl-N-(2-phenylpropan-2-yl)carbamimidic acid

Isoleucyl-Histidine

2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]-3-(1H-imidazol-5-yl)propanoate

Isoleucyl-Histidine is a dipeptide composed of isoleucine and histidine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an Expected metabolite.

Histidylisoleucine

(2S,3S)-2-{[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino}-3-methylpentanoic acid

Histidylisoleucine is a dipeptide composed of histidine and isoleucine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Leucyl-Histidine

2-[(2-Amino-1-hydroxy-4-methylpentylidene)amino]-3-(1H-imidazol-5-yl)propanoate

Leucyl-Histidine is a dipeptide composed of leucine and histidine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an Expected metabolite.

Hesperaline

[2-(3,4-dimethoxybenzoyloxy)ethyl]trimethylazanium

C14H22NO4+ (268.1548752)

Hesperaline is found in brassicas. Hesperaline is an alkaloid from seeds of damask violet (Hesperis matronalis Cruciferae

Estra-1,3,5,7,9-pentaene-3,17beta-diol

15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,3,5,7,9-pentaene-5,14-diol

1,1-Bis(4-hydroxyphenyl)cyclohexane

4-[1-(4-hydroxyphenyl)cyclohexyl]phenol

Histidinyl-Leucine

2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-4-methylpentanoate

FPL 12924AA

2-Amino-N-(1-methyl-1,2-diphenylethyl)acetamide

[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S,3S)-2-amino-3-methylpentanoate

[(2S)-2-Amino-3-(1H-imidazol-5-yl)propanoyl] (2S,3S)-2-amino-3-methylpentanoic acid

Estrogen

4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol

Heudelotine

(8R)-14-hydroxy-7,7,13-trimethyltricyclo[9.4.0.03,8]pentadeca-1(11),2,4,12,14-pentaen-6-one

Heudelotine is a natural product found in Jatropha curcas and Ricinodendron heudelotii with data available.

Diethylstilbestrol

Diethylstilbestrol (Stilbestrol)

G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03C - Estrogens > G03CC - Estrogens, combinations with other drugs G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03C - Estrogens > G03CB - Synthetic estrogens, plain L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02A - Hormones and related agents > L02AA - Estrogens D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D009676 - Noxae > D002273 - Carcinogens CONFIDENCE standard compound; INTERNAL_ID 4237 CONFIDENCE standard compound; INTERNAL_ID 4161

3,6-diphenylcyclohexane-1,2-diol

NCGC00381044-02!3,6-diphenylcyclohexane-1,2-diol

3,6-diphenylcyclohexane-1,2-diol

NCGC00381044-01!3,6-diphenylcyclohexane-1,2-diol

NPE_269.1647_12.5

CONFIDENCE Tentative identification: most likely structure (Level 3); INTERNAL_ID 1105

REMACEMIDE

3,6-diphenylcyclohexane-1,2-diol

1,3-diethyldiphenylurea

N,N-DIETHYL-N,N-DIPHENYLUREA

CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1062

3,6-diphenylcyclohexane-1,2-diol [IIN-based on: CCMSLIB00000845865]

NCGC00381044-01!3,6-diphenylcyclohexane-1,2-diol [IIN-based on: CCMSLIB00000845865]

3,6-diphenylcyclohexane-1,2-diol [IIN-based: Match]

NCGC00381044-01!3,6-diphenylcyclohexane-1,2-diol [IIN-based: Match]

His-leu

2-(2-amino-4-methylpentanamido)-3-(1H-imidazol-5-yl)propanoic acid

A dipeptide formed from L-histidine and L-leucine residues.

Ile-his

2-[2-amino-3-(1H-imidazol-5-yl)propanamido]-3-methylpentanoic acid

A dipeptide composed of L-isoleucine and L-histidine joined by a peptide linkage.

Leu-his

2-[2-amino-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanoic acid

A dipeptide formed from L-leucine and L-histidine residues.

Hesperaline

{2-[(3,4-dimethoxyphenyl)carbonyloxy]ethyl}trimethylazanium

C14H22NO4 (268.1548752)

FA 18:8

Octadeca-15,17-(E)-dien-9,11,13-triynoic acid

Hippulin

6-Dehydroestrone

3-Hydroxyestra-1,3,5(10),6-tetraen-17-one

H-Leu-his-OH

17alpha-Dihydroequilin

17alpha-Dihydroequilenin

2-(3,3-Diphenylpropylamino)acetamide

N-butylharmine