Exact Mass: 259.9788
Exact Mass Matches: 259.9788
Found 303 metabolites which its exact mass value is equals to given mass value 259.9788,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
BROMACIL
D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals CONFIDENCE standard compound; INTERNAL_ID 1265; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3915; ORIGINAL_PRECURSOR_SCAN_NO 3912 CONFIDENCE standard compound; INTERNAL_ID 1265; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3781; ORIGINAL_PRECURSOR_SCAN_NO 3780 CONFIDENCE standard compound; INTERNAL_ID 1265; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3766; ORIGINAL_PRECURSOR_SCAN_NO 3764 CONFIDENCE standard compound; INTERNAL_ID 1265; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3789; ORIGINAL_PRECURSOR_SCAN_NO 3784 CONFIDENCE standard compound; INTERNAL_ID 1265; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3917; ORIGINAL_PRECURSOR_SCAN_NO 3915 CONFIDENCE standard compound; INTERNAL_ID 1265; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3887; ORIGINAL_PRECURSOR_SCAN_NO 3886 CONFIDENCE standard compound; EAWAG_UCHEM_ID 266
Ifosfamide
Ifosfamide is only found in individuals that have used or taken this drug. It is a positional isomer of cyclophosphamide which is active as an alkylating agent and an immunosuppressive agent. [PubChem]The exact mechanism of ifosfamide has not been determined, but appears to be similar to other alkylating agents. Ifosfamide requires biotransformation in the liver by mixed-function oxidases (cytochrome P450 system) before it becomes active. After metabolic activation, active metabolites of ifosfamide alkylate or bind with many intracellular molecular structures, including nucleic acids. The cytotoxic action is primarily through the alkylation of DNA, done by attaching the N-7 position of guanine to its reactive electrophilic groups. The formation of inter and intra strand cross-links in the DNA results in cell death. CONFIDENCE standard compound; INTERNAL_ID 895; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7346; ORIGINAL_PRECURSOR_SCAN_NO 7344 CONFIDENCE standard compound; INTERNAL_ID 895; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7289; ORIGINAL_PRECURSOR_SCAN_NO 7287 CONFIDENCE standard compound; INTERNAL_ID 895; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7327; ORIGINAL_PRECURSOR_SCAN_NO 7323 CONFIDENCE standard compound; INTERNAL_ID 895; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7274; ORIGINAL_PRECURSOR_SCAN_NO 7272 CONFIDENCE standard compound; INTERNAL_ID 895; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7310; ORIGINAL_PRECURSOR_SCAN_NO 7308 CONFIDENCE standard compound; INTERNAL_ID 895; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7330; ORIGINAL_PRECURSOR_SCAN_NO 7329 L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents > L01AA - Nitrogen mustard analogues D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent CONFIDENCE standard compound; EAWAG_UCHEM_ID 2683 CONFIDENCE standard compound; INTERNAL_ID 2723 D009676 - Noxae > D000477 - Alkylating Agents
Cyclophosphamide
Precursor of an alkylating nitrogen mustard antineoplastic and immunosuppressive agent that must be activated in the liver to form the active aldophosphamide. It has been used in the treatment of lymphoma and leukemia. Its side effect, alopecia, has been used for defleecing sheep. Cyclophosphamide may also cause sterility, birth defects, mutations, and cancer. [PubChem] L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents > L01AA - Nitrogen mustard analogues D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D000970 - Antineoplastic Agents > D019653 - Myeloablative Agonists D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents C308 - Immunotherapeutic Agent > C574 - Immunosuppressant CONFIDENCE standard compound; INTERNAL_ID 4119 CONFIDENCE standard compound; INTERNAL_ID 2727 D009676 - Noxae > D000477 - Alkylating Agents D009676 - Noxae > D009153 - Mutagens D018501 - Antirheumatic Agents
Phosphatidylcholine O-34:2
Phosphatidylcholine O-34:2, also known as Thimet or O,O-Diethyl S-ethylmercaptomethyl dithiophosphate, is classified as a member of the Dithiophosphate O-esters. Dithiophosphate O-esters are o-ester derivatives of dithiophosphates, with the general structure RSP(O)(O)=S (R = organyl group). Phosphatidylcholine O-34:2 is a non-carcinogenic (not listed by IARC) potentially toxic compound D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals
5-Methylthioribose 1-phosphate
5-Methylthioribose 1-phosphate belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms. 5-Methylthioribose 1-phosphate is an intermediate in methionine biosynthesis. It is converted from 5-deoxy-5-methylthioadenosine by 5-deoxy-5-methylthioadenosine phosphorylase. Then it is converted to methionine (PMID: 2153115). In the methionine salvage pathway, 5-methylthioribose 1-phosphate isomerase (M1Pi) catalyzes the conversion of 5-methylthioribose 1-phosphate (MTR-1-P) into 5-methylthioribulose 1-phosphate (MTRu-1-P). 5-Methylthioribose 1-phosphate is an intermediate in methionine biosynthesis. It is converted from 5-Deoxy-5-methylthioadenosine by 5-Deoxy-5-methylthioadenosine phosphorylase. Then it is converted to methionine (PMID 2153115). In the methionine salvage pathway 5-methylthioribose 1-phosphate isomerase (M1Pi) catalyzes the conversion of 5-methylthioribose 1-phosphate (MTR-1-P) to 5-methylthioribulose 1-phosphate (MTRu-1-P) [HMDB]
S-methyl-5-thio-D-ribulose 1-phosphate(2-)
S-methyl-5-thio-D-ribulose 1-phosphate(2-) is also known as 1-phospho-5-S-Methylthioribulose or 1-PMT-Ribulose. S-methyl-5-thio-D-ribulose 1-phosphate(2-) is considered to be soluble (in water) and acidic
6-deoxy-6-sulfo-D-gluconic acid
A carbohydrate sulfonate that is D-gluconic acid in which the hydroxy group at position 6 is replaced by a sulfo group.
5-Methylthioribulose 1-phosphate
5-Methylthioribulose 1-phosphate is an intermediate in the methionine salvage pathway. It is a microbial metabolite produced by gut microbes during methionine generation from methylthioadenosine. The first step is the phosphorolysis of methylthioadenosine to 5-methylthioribose-1-phosphate and adenine by the enzyme 5-deoxy- 5-methylthioadenosine phosphorylase (methylthioadenosine phosphorylase); 5-methylthioribose-1-phosphate is then converted to 5-methylthioribulose-1-phosphate (PMID: 6725268). 5-Deoxy-5-methylthioadenosine (methylthioadenosine) is a metabolite of S-adenosyl-L-methionine formed during the synthesis of the polyamines, spermidine and spermine. [HMDB]. 5-Methylthioribulose 1-phosphate is found in many foods, some of which are fireweed, lemon verbena, parsley, and fox grape. 5-Methylthioribulose 1-phosphate is an intermediate in the methionine salvage pathway. It is a microbial metabolite produced by gut microbes during methionine generation from methylthioadenosine. The first step is the phosphorolysis of methylthioadenosine to 5-methylthioribose-1-phosphate and adenine by the enzyme 5-deoxy- 5-methylthioadenosine phosphorylase (methylthioadenosine phosphorylase); 5-methylthioribose-1-phosphate is then converted to 5-methylthioribulose-1-phosphate (PMID: 6725268). 5-Deoxy-5-methylthioadenosine (methylthioadenosine) is a metabolite of S-adenosyl-L-methionine formed during the synthesis of the polyamines, spermidine and spermine.
Caffeic acid 4-O-sulfate
Caffeic acid 4-sulfate, also known as caffeate 4-sulphate or caffeic acid 4-sulphuric acid, is a member of the class of compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated. Caffeic acid 4-sulfate is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). Caffeic acid 4-sulfate can be found primarily in blood and urine. Within the cell, caffeic acid 4-sulfate is primarily located in the cytoplasm. It can also be found in the extracellular space. Caffeic acid 4-O-sulfate (CAS: 1213651-94-5) is a polyphenol metabolite detected in biological fluids (PMID: 20428313). Caffeic acid sulfate was found to be elevated in rat urine after whole rye consumption which makes this compound a potential urinary biomarker of whole grain intake (PMID: 26862900).
Caffeic acid 3-O-sulfate
Caffeic acid 3-O-sulfate (CAS: 1208232-16-9) is a polyphenol metabolite detected in biological fluids (PMID: 20428313). Caffeic acid sulfate was found to be elevated in rat urine after whole rye consumption which makes this compound a potential urinary biomarker of whole grain intake (PMID: 26862900).
2-Mercapto-3-phenylthieno[3,2-d]pyrimidin-4(3H)-one
2-(Bis(2-chloroethyl)amino)-4-hydroxytetrahydro-2H-1,3,2-oxazaphosphorine
Benzonitrile, 3-fluoro-5-(2-(2-(fluoromethyl)-4-thiazolyl)ethynyl)-
cyclophosphamide
L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents > L01AA - Nitrogen mustard analogues D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D000970 - Antineoplastic Agents > D019653 - Myeloablative Agonists D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents C308 - Immunotherapeutic Agent > C574 - Immunosuppressant D009676 - Noxae > D000477 - Alkylating Agents D009676 - Noxae > D009153 - Mutagens D018501 - Antirheumatic Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 2579
ifosfamide
L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents > L01AA - Nitrogen mustard analogues D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D009676 - Noxae > D000477 - Alkylating Agents
3-Carboxy-7-chloro-1,2,4-benzothiadiazine-1,1-dioxide
Caffeic acid 3-sulfate
An aryl sulfate that is trans-caffeic acid in which the phenolic hydrogen at position 3 is replaced by a sulfo group. A metabolite from coffee.
3-CHLORO-4-FORMYL-[1,1-BIPHENYL]-4-CARBOXYLIC ACID
1,1,1,3,3,3-Hexafluoro-2-(4-Hydroxyphenyl)Propan-2-ol
1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarbonyl chloride
3-chloro-2-fluoro-6-(trifluoromethyl)benzoyl chloride
2,2-dimethyl-3,4-dihydrochromene-6-sulfonyl chloride
2-[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]-thiophene-5-carboxaldehyde
carbarsone
C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent
Methyl 5-(Trifluoromethyl)-1-Benzothiophene-2-Carboxylate
3-CHLORO-2-FORMYL-[1,1-BIPHENYL]-4-CARBOXYLIC ACID
4-CHLORO-2-FORMYL-[1,1-BIPHENYL]-3-CARBOXYLIC ACID
5-CHLORO-4-FORMYL-[1,1-BIPHENYL]-2-CARBOXYLIC ACID
Sulfonium,dimethyl(2-oxo-2-phenylethyl)-, bromide (1:1)
3-CHLORO-4-[(CHLOROACETYL)AMINO]PHENYL THIOCYANATE
(4R,6S)-6-METHYL-7,7-DIOXIDO-5,6-DIHYDRO-4H-THIENO[2,3-B]THIOPYRAN-4-YL ACETATE
[2,4-dichloro-5-(cyclopropylmethoxy)phenyl]boronic acid
2,4-bis(trifluoromethyl)pyrimidine-5-carboxylic acid
4-BROMO-1-(TERT-BUTYL)-3-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID
4-BROMO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER
3-Chloro-5-(trifluoromethyl)pyridine-2-sulfonamide
3-(2,6-dichloropyridin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione
3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enoyl chloride
2-[1-Methyl-5-(trifluoromethyl)pyrazol-3-yl]-thiophene-5-carboxaldehyde
1-chloro-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
6,8-DICHLORO-CHROMAN-3-CARBOXYLIC ACID METHYL ESTER
Acamprosate calcium
Acamprosate calcium(Campral EC) is a GABA receptor agonist and modulator of glutamatergic systems; reduces alcohol consumption in animal models of alcohol addiction. IC50 value: Target: GABA receptor Acamprosate, or N-acetyl homotaurine, is an N-methyl-D-aspartate receptor modulator approved by the Food and Drug Administration (FDA) as a pharmacological treatment for alcohol dependence.Acamprosate has low bioavailability, but also has an excellent tolerability and safety profile. In comparison with naltrexone and disulfiram, which are the other FDA-approved treatments for alcohol dependence, acamprosate is unique in that it is not metabolized by the liver and is also not impacted by alcohol use, so can be administered to patients with hepatitis or liver disease (a common comorbid condition among individuals with alcohol dependence) and to patients who continue drinking alcohol.
4-methyl-2-[(4-methyl-1,3-thiazol-2-yl)disulfanyl]-1,3-thiazole
Propanoic acid,2-hydroxy-, zinc salt, hydrate (2:1:1)
7-CHLORO-5-(THIOPHEN-2-YL)PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE
2-propenoic acid, 3-(5-bromo-3-thienyl)-, ethyl ester
TERT-BUTYL 4-BROMO-3-METHYL-1H-PYRAZOLE-1-CARBOXYLATE
(3S)-7-Hydroxy-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid
2,4-Dioxo-1,2,3,4-tetrahydro-quinazoline-6-sulfonyl chloride
8-BROMO-2-(METHYLTHIO)PYRAZOLO[1,5-A][1,3,5]TRIAZIN-4-OL
[2-(4-CHLOROPHENYL)-1,3-THIAZOL-4-YL]METHANAMINE HYDROCHLORIDE
3-CHLORO-6-METHOXYBENZO[B]THIOPHENE-2-CARBONYL CHLORIDE
2-(4-bromophenyl)-2-(hydroxymethyl)propane-1,3-diol
Ethyl 5,7-dichloro-1H-pyrazolo[4,3-d]pyrimidine-3-carboxylate
pyridostigmine bromide
D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D004791 - Enzyme Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
6-(5-Chloro-2-pyridyl)-5H-pyrrolo[3,4-b]pyrazine-5,7(6H)-dione
3-chloro-2-fluoro-5-(trifluoromethyl)benzoyl chloride
Methyl 4-(trifluoromethyl)-1-benzothiophene-2-carboxylate
2,3-DIOXO-1,2,3,4-TETRAHYDROQUINOXALINE-6-SULFONYL CHLORIDE
6-Chloro-5-(trifluoromethyl)pyridine-3-sulfonamide
(4-BOC-AMINO-PIPERIDIN-1-YL)-PYRIDIN-3-YL-ACETICACID
7-TRIFLUOROMETHYL-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER
6-TRIFLUOROMETHYL-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER
ETHYL 2-(4-BROMO-3,5-DIMETHYL-1H-PYRAZOL-1-YL)ACETATE
4-AMINO-5-(2,4-DICHLORO-PHENYL)-4H-[1,2,4]TRIAZOLE-3-THIOL
Benzonitrile, 3-fluoro-5-(2-(2-(fluoromethyl)-4-thiazolyl)ethynyl)-
phorate
D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals Constituent of fresh ginger (Zingiber officinale). 6Z-8-Hydroxygeraniol 8-O-glucoside is found in herbs and spices.
1-(Methylthio)ribulose 5-phosphate
A ketopentose phosphate that is D-ribulose 5-phosphate in which the 1-hydroxy group is replaced by a methylthio group.
[(2R,3S)-2,3-dihydroxy-5-methylsulfanyl-4-oxopentyl] dihydrogen phosphate
(2S)-2-azaniumyl-3-[4-(sulfonatooxy)phenyl]propanoate
[2,3,4-Trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl hydrogen sulate
[3,4,5-Trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl hydrogen sulate
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl hydrogen sulfate
O(4)-sulfo-L-tyrosinate(1-)
An L-alpha-amino acid anion that is the conjugate base of O(4)-sulfo-L-tyrosine; major species ar pH 7.3.
2-methoxyacetaminophen sulfate(1-)
A phenyl sulfate oxoanion that is the conjugate base of 2-methoxyacetaminophen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3.
