Exact Mass: 314.06298139999996

Exact Mass Matches: 314.06298139999996

Found 120 metabolites which its exact mass value is equals to given mass value 314.06298139999996, within given mass tolerance error 0.01 dalton. Try search metabolite list with more accurate mass tolerance error 0.001 dalton.

Valdecoxib

4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sulfonamide

C16H14N2O3S (314.07250940000006)


Valdecoxib is a prescription drug used in the treatment of osteoarthritis, rheumatoid arthritis, and painful menstruation and menstrual symptoms. It is classified as a nonsteroidal anti-inflammatory drug, or NSAID, and should not be taken by anyone allergic to these types of medications. [HMDB] Valdecoxib is a prescription drug used in the treatment of osteoarthritis, rheumatoid arthritis, and painful menstruation and menstrual symptoms. It is classified as a nonsteroidal anti-inflammatory drug, or NSAID, and should not be taken by anyone allergic to these types of medications. M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AH - Coxibs D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D004791 - Enzyme Inhibitors > D016861 - Cyclooxygenase Inhibitors > D052246 - Cyclooxygenase 2 Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor D000893 - Anti-Inflammatory Agents

   

rofecoxib

rofecoxib

C17H14O4S (314.06127640000005)


M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AH - Coxibs D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D004791 - Enzyme Inhibitors > D016861 - Cyclooxygenase Inhibitors > D052246 - Cyclooxygenase 2 Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic C274 - Antineoplastic Agent > C1742 - Angiogenesis Inhibitor > C80509 - COX-2 Inhibitor D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor COVID info from COVID-19 Disease Map D000893 - Anti-Inflammatory Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

Nuarimol

Pesticide6_Nuarimol_C17H12ClFN2O_(2-Chlorophenyl)(4-fluorophenyl)5-pyrimidinylmethanol

C17H12ClFN2O (314.06221439999996)


CONFIDENCE standard compound; INTERNAL_ID 1244; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8953; ORIGINAL_PRECURSOR_SCAN_NO 8952 CONFIDENCE standard compound; INTERNAL_ID 1244; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4396; ORIGINAL_PRECURSOR_SCAN_NO 4394 CONFIDENCE standard compound; INTERNAL_ID 1244; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8962; ORIGINAL_PRECURSOR_SCAN_NO 8959 CONFIDENCE standard compound; INTERNAL_ID 1244; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8997; ORIGINAL_PRECURSOR_SCAN_NO 8995 CONFIDENCE standard compound; INTERNAL_ID 1244; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4376; ORIGINAL_PRECURSOR_SCAN_NO 4372 CONFIDENCE standard compound; INTERNAL_ID 1244; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8980; ORIGINAL_PRECURSOR_SCAN_NO 8977 CONFIDENCE standard compound; INTERNAL_ID 1244; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4391; ORIGINAL_PRECURSOR_SCAN_NO 4388 CONFIDENCE standard compound; INTERNAL_ID 1244; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4409; ORIGINAL_PRECURSOR_SCAN_NO 4405 CONFIDENCE standard compound; INTERNAL_ID 1244; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8992; ORIGINAL_PRECURSOR_SCAN_NO 8990 CONFIDENCE standard compound; INTERNAL_ID 1244; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9005; ORIGINAL_PRECURSOR_SCAN_NO 9001 CONFIDENCE standard compound; INTERNAL_ID 1244; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4406; ORIGINAL_PRECURSOR_SCAN_NO 4404 D016573 - Agrochemicals D010575 - Pesticides

   

Malaoxon

1,4-diethyl 2-[(dimethoxyphosphoryl)sulfanyl]butanedioate

C10H19O7PS (314.0589074)


Malaoxon is a metabolite of malathion. Malaoxon is a chemical compound with the formula C10H19O7PS. More specifically, it is a phosphorothioate. It is a breakdown product of, and more toxic than, malathion. (Wikipedia) CONFIDENCE standard compound; EAWAG_UCHEM_ID 3713 D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

   

Dantrolene

1-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)imidazolidine-2,4-dione

C14H10N4O5 (314.065117)


Dantrolene is only found in individuals that have used or taken this drug.Chemically, dantrolene is a hydantoin derivative, but does not exhibit antiepileptic activity like other hydantoin derivates such as phenytoin.Dantrolene depresses excitation-contraction coupling in skeletal muscle by binding to the ryanodine receptor 1, and decreasing intracellular calcium concentration. Ryanodine receptors mediate the release of calcium from the sarcoplasmic reticulum, an essential step in muscle contraction. M - Musculo-skeletal system > M03 - Muscle relaxants > M03C - Muscle relaxants, directly acting agents > M03CA - Dantrolene and derivatives D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant D002491 - Central Nervous System Agents

   

Geranyl-PP

[({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

C10H20O7P2 (314.068423)


Geranyl diphosphate is the precursor of monoterpenes, a large family of natural occurring C10 compounds predominately found in plants and animals. Geranyl diphosphate is regarded as a key intermediate in the steroid, isoprene and terpene biosynthesis pathways and is used by organisms in the biosynthesis of farnesyl pyrophosphate, geranylgeranyl pyrophosphate, cholesterol, terpenes and terpenoids. (wikipedia). In humans, geranyl diphosphate synthase (GPPS) catalyzes the condensation of dimethylallyl diphosphate (DMAPP) and isopentenyl diphosphate (IPP) to form geranyl diphosphate. Animals produce IPP through the mevalonate (MVA) pathway. Isoprenoid compounds have been implicated in several human disease states including coronary heart disease, blindness, infectious hepatitis and cancer.; ; Geranyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia; Geranyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of farnesyl pyrophosphate, geranylgeranyl pyrophosphate, cholesterol, terpenes and terpenoids. Geranyl diphosphate is the precursor of monoterpenes, a large family of natural occurring C10 compounds predominately found in plants and animals. Geranyl diphosphate is regarded as a key intermediate in the steroid, isoprene and terpene biosynthesis pathways and is used by organisms in the biosynthesis of farnesyl pyrophosphate, geranylgeranyl pyrophosphate, cholesterol, terpenes and terpenoids. (wikipedia). In humans, geranyl diphosphate synthase (GPPS) catalyzes the condensation of dimethylallyl diphosphate (DMAPP) and isopentenyl diphosphate (IPP) to form geranyl diphosphate. Animals produce IPP through the mevalonate (MVA) pathway. Isoprenoid compounds have been implicated in several human disease states including coronary heart disease, blindness, infectious hepatitis and cancer. Geranyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia.

   

2-Bornyldiphosphate

(+)-Bornyl-diphosphate

C10H20O7P2 (314.068423)


   

Linalyl diphosphate

3,7-Dimethylocta-1,6-dien-3-yl phosphono hydrogen phosphate

C10H20O7P2 (314.068423)


   

chrysanthemyl diphosphate

[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methyl trihydrogen diphosphate

C10H20O7P2 (314.068423)


   

lavandulyl diphosphate

(2R)-5-methyl-2-(1-methylethenyl)hex-4-en-1-yl trihydrogen diphosphate

C10H20O7P2 (314.068423)


   

Neryl diphosphate

Neryl pyrophosphate

C10H20O7P2 (314.068423)


   

(2R,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl diphosphate

(2R,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl diphosphate

C10H20O7P2 (314.068423)


   

MBS Crosslinker

3-Maleimidobenzoyl N-hydroxysuccinimide

C15H10N2O6 (314.05388400000004)


D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents

   

3,4,5-trihydroxy-6-(4-hydroxybenzoyloxy)oxane-2-carboxylic acid

3,4,5-trihydroxy-6-(4-hydroxybenzoyloxy)oxane-2-carboxylic acid

C13H14O9 (314.06377940000004)


   

6-(4-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

6-(4-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

C13H14O9 (314.06377940000004)


6-(4-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 4-hydroxybenzoic acid. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.

   

1-Salicylate glucuronide

(2S,3S,4S,5R,6S)-6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

C13H14O9 (314.06377940000004)


1-salicylate glucuronide is a natural human metabolite of 1-salicylate generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. [HMDB] 1-salicylate glucuronide is a natural human metabolite of 1-salicylate generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates

   

Beta-D-Glucopyranuronic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxybenzoyloxy)oxane-2-carboxylic acid

C13H14O9 (314.06377940000004)


Salicylacyl glucuronide is a natural human metabolite of acetylsilacylic acid generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. [HMDB] Salicylacyl glucuronide is a natural human metabolite of acetylsilacylic acid generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates

   

6-(3-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

6-(3-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

C13H14O9 (314.06377940000004)


6-(3-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-hydroxybenzoic acid. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.

   

Geranyl pyrophosphate ammonium*200 UG/VI AL

({[(3,7-dimethylocta-2,6-dien-1-yl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

C10H20O7P2 (314.068423)


   

3-Maleimidobenzoic acid N-hydroxysuccinimide ester

2,5-dioxopyrrolidin-1-yl 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate

C15H10N2O6 (314.05388400000004)


D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents

   

7-Oxo-7h-Benzimidazo[2,1-A]benz[de]isoquinoline-3-Carboxylic Acid

11-oxo-3,10-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹⁶,²⁰]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carboxylic acid

C19H10N2O3 (314.06913900000006)


   

5-Hydroxy-3-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-imidazol-2-one

4-hydroxy-1-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)-2,3-dihydro-1H-imidazol-2-one

C14H10N4O5 (314.065117)


   

(+)-Bornyl diphosphate

{[hydroxy({[(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]oxy})phosphoryl]oxy}phosphonic acid

C10H20O7P2 (314.068423)


(+)-bornyl diphosphate is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other (+)-bornyl diphosphate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). (+)-bornyl diphosphate can be found in common sage, which makes (+)-bornyl diphosphate a potential biomarker for the consumption of this food product.

   

(3R)-Linalyl diphosphate

[({[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

C10H20O7P2 (314.068423)


(3r)-linalyl diphosphate is a member of the class of compounds known as isoprenoid phosphates. Isoprenoid phosphates are prenol lipids containing a phosphate group linked to an isoprene (2-methylbuta-1,3-diene) unit (3r)-linalyl diphosphate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). (3r)-linalyl diphosphate can be found in common sage, which makes (3r)-linalyl diphosphate a potential biomarker for the consumption of this food product.

   

Norbergenin

Pyrano(3,2-c)(2)benzopyran-6(2H)-one, 3,4,4a,10b-tetrahydro-3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-, (2R-(2alpha,3beta,4alpha,4aalpha,10bbeta))-

C13H14O9 (314.06377940000004)


(2S,3R,4R,4aS,10bR)-3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is a natural product found in Ardisia paniculata, Saxifraga stolonifera, and other organisms with data available. Norbergenin, the O-demethyl derivative of bergenin, shows moderate antioxidant activity (IC50 13 μM in DPPH radical scavenging; 32 μM in superoxide anion scavenging)[1]. Norbergenin, the O-demethyl derivative of bergenin, shows moderate antioxidant activity (IC50 13 μM in DPPH radical scavenging; 32 μM in superoxide anion scavenging)[1].

   
   
   

2--5-<3,4-diacetoxy-butin-(1)-yl>-thiophen|2-Hydroxy,di-Ac-4-[5-(1,3-Pentadiynyl)-7-thienyl]-3-butyn-1-ol|3,4-diacetoxy-1-(5-penta-1,3-diynyl-thiophen-2-yl)-but-1-yne

2--5-<3,4-diacetoxy-butin-(1)-yl>-thiophen|2-Hydroxy,di-Ac-4-[5-(1,3-Pentadiynyl)-7-thienyl]-3-butyn-1-ol|3,4-diacetoxy-1-(5-penta-1,3-diynyl-thiophen-2-yl)-but-1-yne

C17H14O4S (314.06127640000005)


   

SCHEMBL15544472

SCHEMBL15544472

C20H10O4 (314.057906)


   
   

6-O-galloyl-beta-glucose-1,3-oxide

6-O-galloyl-beta-glucose-1,3-oxide

C13H14O9 (314.06377940000004)


   
   

Valdecoxib

Valdecoxib

C16H14N2O3S (314.07250940000006)


M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AH - Coxibs D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D004791 - Enzyme Inhibitors > D016861 - Cyclooxygenase Inhibitors > D052246 - Cyclooxygenase 2 Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor D000893 - Anti-Inflammatory Agents

   

Geranyl pyrophosphate

GERANYL PYROPHOSPHATE AMMONIUM 200

C10H20O7P2 (314.068423)


   

dantrolene

Dantrolenum; Dantrium; Dantrolenum

C14H10N4O5 (314.065117)


M - Musculo-skeletal system > M03 - Muscle relaxants > M03C - Muscle relaxants, directly acting agents > M03CA - Dantrolene and derivatives D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents D002491 - Central Nervous System Agents CONFIDENCE standard compound; INTERNAL_ID 992; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3945; ORIGINAL_PRECURSOR_SCAN_NO 3940 CONFIDENCE standard compound; INTERNAL_ID 992; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3956; ORIGINAL_PRECURSOR_SCAN_NO 3954 CONFIDENCE standard compound; INTERNAL_ID 992; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3932; ORIGINAL_PRECURSOR_SCAN_NO 3929 CONFIDENCE standard compound; INTERNAL_ID 992; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3942; ORIGINAL_PRECURSOR_SCAN_NO 3939 CONFIDENCE standard compound; INTERNAL_ID 992; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3694; ORIGINAL_PRECURSOR_SCAN_NO 3692 CONFIDENCE standard compound; INTERNAL_ID 992; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3687; ORIGINAL_PRECURSOR_SCAN_NO 3685

   
   
   
   

Met-Gly-OH

2-(3-(2-(methylthio)ethoxy)-4-nitrobenzamido)acetic acid

C12H14N2O6S (314.05725440000003)


   

Gly-Met-OH

(S)-2-(3-hydroxy-4-nitrobenzamido)-5-(methylthio)pentanoic acid

C12H14N2O6S (314.05725440000003)


   

Geranyl diphosphate

GERANYL PYROPHOSPHATE AMMONIUM 200

C10H20O7P2 (314.068423)


The diphosphate of the polyprenol compound geraniol.

   

(R)-lavandulyl diphosphate

(2R)-5-methyl-2-(1-methylethenyl)hex-4-en-1-yl trihydrogen diphosphate

C10H20O7P2 (314.068423)


   

(R,R)-chrysanthemyl diphosphate

[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methyl trihydrogen diphosphate

C10H20O7P2 (314.068423)


   

(+)-Bornyl-diphosphate

(+)-Bornyl-diphosphate

C10H20O7P2 (314.068423)


   

1-(t-butyldimethylsilyloxy)-2-(4-bromophenyl)ethane

1-(t-butyldimethylsilyloxy)-2-(4-bromophenyl)ethane

C14H23BrOSi (314.0701448)


   

1-(trans-4-Ethylcyclohexyl)-4-iodobenzene

1-(trans-4-Ethylcyclohexyl)-4-iodobenzene

C14H19I (314.0531444)


   

2-BROMO-4-ISOPROPYLPHENYLISOTHIOCYANATE

2-BROMO-4-ISOPROPYLPHENYLISOTHIOCYANATE

C10H10F8O2 (314.0553016)


   

1-fluoro-4-[(4-fluorophenyl)-phenylphosphoryl]benzene

1-fluoro-4-[(4-fluorophenyl)-phenylphosphoryl]benzene

C18H13F2OP (314.06720420000005)


   

3-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonaMide

3-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonaMide

C16H14N2O3S (314.07250940000006)


   

1-[Chloro(4-fluorophenyl)phenylmethyl]-2-fluorobenzene

1-[Chloro(4-fluorophenyl)phenylmethyl]-2-fluorobenzene

C19H13ClF2 (314.0673792)


   

4-phenylmethoxynaphthalene-1-sulfonic acid

4-phenylmethoxynaphthalene-1-sulfonic acid

C17H14O4S (314.06127640000005)


   

3-phenyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-phenyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C16H14N2OS2 (314.0547514)


   

Methyl 4-(5-nitro-6-hydroxylbenzoxazol-2-yl)benzate

Methyl 4-(5-nitro-6-hydroxylbenzoxazol-2-yl)benzate

C15H10N2O6 (314.05388400000004)


   

tert-butyl N-[2-amino-2-(4-bromophenyl)ethyl]carbamate

tert-butyl N-[2-amino-2-(4-bromophenyl)ethyl]carbamate

C13H19BrN2O2 (314.06298139999996)


   

{[3-CYANO-4-(2-FURYL)-5,6,7,8-TETRAHYDROQUINOLIN-2-YL]THIO}ACETIC ACID

{[3-CYANO-4-(2-FURYL)-5,6,7,8-TETRAHYDROQUINOLIN-2-YL]THIO}ACETIC ACID

C16H14N2O3S (314.07250940000006)


   

1-[4-(METHYLSULFONYL)-2-NITROPHENYL]PYRROLIDINE-2-CARBOXYLIC ACID

1-[4-(METHYLSULFONYL)-2-NITROPHENYL]PYRROLIDINE-2-CARBOXYLIC ACID

C12H14N2O6S (314.05725440000003)


   

1-[(2-nitrophenyl)sulfonyl]piperidine-2-carboxylic acid

1-[(2-nitrophenyl)sulfonyl]piperidine-2-carboxylic acid

C12H14N2O6S (314.05725440000003)


   

8-CHLOROMETHYL-7-METHOXY-3-METHYL FLAVONE

8-CHLOROMETHYL-7-METHOXY-3-METHYL FLAVONE

C18H15ClO3 (314.070967)


   

diethyl 2-([(2-chloro-3-pyridyl)carbonyl]amino)malonate

diethyl 2-([(2-chloro-3-pyridyl)carbonyl]amino)malonate

C13H15ClN2O5 (314.066945)


   

3-(5-methyl-4-Phenylisoxazol-3-yl)benzenesulfonamide

3-(5-methyl-4-Phenylisoxazol-3-yl)benzenesulfonamide

C16H14N2O3S (314.07250940000006)


   

4,4-(Chloro(phenyl)methylene)bis(fluorobenzene)

4,4-(Chloro(phenyl)methylene)bis(fluorobenzene)

C19H13ClF2 (314.0673792)


   

Ethanone, 1-[1-[(4-methylphenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-

Ethanone, 1-[1-[(4-methylphenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-

C16H14N2O3S (314.07250940000006)


   

(2-BROMOPHENETHOXY)(TERT-BUTYL)DIMETHYLSILANE

(2-BROMOPHENETHOXY)(TERT-BUTYL)DIMETHYLSILANE

C14H23BrOSi (314.0701448)


   

tert-butyl-(4-iodobutoxy)-dimethylsilane

tert-butyl-(4-iodobutoxy)-dimethylsilane

C10H23IOSi (314.05628579999996)


   

2,6-dichloro-N-[2-(4-oxopiperidin-1-yl)ethyl]benzamide

2,6-dichloro-N-[2-(4-oxopiperidin-1-yl)ethyl]benzamide

C14H16Cl2N2O2 (314.05887759999996)


   

2-(Perfluoropropyl)-1-phenyl-4,5-dihydro-1H-imidazole

2-(Perfluoropropyl)-1-phenyl-4,5-dihydro-1H-imidazole

C12H9F7N2 (314.0653918)


   

(4-(2-BROMOETHYL)PHENOXY)-(1,1-DIMETHYLETHYL)DIMETHYLSILANE

(4-(2-BROMOETHYL)PHENOXY)-(1,1-DIMETHYLETHYL)DIMETHYLSILANE

C14H23BrOSi (314.0701448)


   

METHYL 2-([(BENZOYLAMINO)CARBOTHIOYL]AMINO)BENZENECARBOXYLATE

METHYL 2-([(BENZOYLAMINO)CARBOTHIOYL]AMINO)BENZENECARBOXYLATE

C16H14N2O3S (314.07250940000006)


   

(3-BROMOPHENETHOXY)(TERT-BUTYL)DIMETHYLSILANE

(3-BROMOPHENETHOXY)(TERT-BUTYL)DIMETHYLSILANE

C14H23BrOSi (314.0701448)


   

(4-bromo-2,6-dimethylphenoxy)-tert-butyl-dimethylsilane

(4-bromo-2,6-dimethylphenoxy)-tert-butyl-dimethylsilane

C14H23BrOSi (314.0701448)


   

tert-butyl N-[2-amino-2-(2-bromophenyl)ethyl]carbamate

tert-butyl N-[2-amino-2-(2-bromophenyl)ethyl]carbamate

C13H19BrN2O2 (314.06298139999996)


   

1-(4-Ethylcyclohexyl)-4-iodobenzene

1-(4-Ethylcyclohexyl)-4-iodobenzene

C14H19I (314.0531444)


   

4-(3-methyl-4-phenylisoxazol-5-yl)benzenesulfonamide

4-(3-methyl-4-phenylisoxazol-5-yl)benzenesulfonamide

C16H14N2O3S (314.07250940000006)


   

(E)-4-nitrophenyl 3-(4-nitrophenyl)acrylate

(E)-4-nitrophenyl 3-(4-nitrophenyl)acrylate

C15H10N2O6 (314.05388400000004)


   

3-(6-nitro-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)propanoic acid

3-(6-nitro-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)propanoic acid

C15H10N2O6 (314.05388400000004)


   

3,7-Dimethylocta-2,6-dienyl phosphono hydrogen phosphate

3,7-Dimethylocta-2,6-dienyl phosphono hydrogen phosphate

C10H20O7P2 (314.068423)


   
   

3-Aza-2,3-dihydrogeranyl diphosphate

3-Aza-2,3-dihydrogeranyl diphosphate

C9H18NO7P2-3 (314.0558478)


   
   
   
   

Diphosphoric acid alpha-[(S)-1,5-dimethyl-1-vinyl-4-hexenyl] ester

Diphosphoric acid alpha-[(S)-1,5-dimethyl-1-vinyl-4-hexenyl] ester

C10H20O7P2 (314.068423)


   

(2S)-2-amino-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-3,4-dioxocyclohexa-1,5-dien-1-yl]propanoic acid

(2S)-2-amino-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-3,4-dioxocyclohexa-1,5-dien-1-yl]propanoic acid

C12H14N2O6S (314.05725440000003)


   

(2S)-2-amino-3-[5-[(2R)-2-amino-2-carboxyethyl]sulfanyl-3,4-dioxocyclohexa-1,5-dien-1-yl]propanoic acid

(2S)-2-amino-3-[5-[(2R)-2-amino-2-carboxyethyl]sulfanyl-3,4-dioxocyclohexa-1,5-dien-1-yl]propanoic acid

C12H14N2O6S (314.05725440000003)


   

5-Hydroxy-3-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-imidazol-2-one

5-Hydroxy-3-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-imidazol-2-one

C14H10N4O5 (314.065117)


   

(+)-Bornyl diphosphate

(+)-Bornyl diphosphate

C10H20O7P2 (314.068423)


   

2-(1,3-benzoxazol-2-ylthio)-N-(2-methoxyphenyl)acetamide

2-(1,3-benzoxazol-2-ylthio)-N-(2-methoxyphenyl)acetamide

C16H14N2O3S (314.07250940000006)


   

4-(4-Chlorophenyl)-2-(2-propyl-4-pyridinyl)thiazole

4-(4-Chlorophenyl)-2-(2-propyl-4-pyridinyl)thiazole

C17H15ClN2S (314.06444200000004)


   

(-)-Bornyl diphosphate

(-)-Bornyl diphosphate

C10H20O7P2 (314.068423)


   

2-[[(4-Methyl-5-thieno[3,2-b]pyrrolyl)-oxomethyl]amino]benzoic acid methyl ester

2-[[(4-Methyl-5-thieno[3,2-b]pyrrolyl)-oxomethyl]amino]benzoic acid methyl ester

C16H14N2O3S (314.07250940000006)


   

N-[[(phenylmethyl)amino]-sulfanylidenemethyl]-1,3-benzodioxole-5-carboxamide

N-[[(phenylmethyl)amino]-sulfanylidenemethyl]-1,3-benzodioxole-5-carboxamide

C16H14N2O3S (314.07250940000006)


   

4-[[(4-Methyl-5-thieno[3,2-b]pyrrolyl)-oxomethyl]amino]benzoic acid methyl ester

4-[[(4-Methyl-5-thieno[3,2-b]pyrrolyl)-oxomethyl]amino]benzoic acid methyl ester

C16H14N2O3S (314.07250940000006)


   

3,5-Dimethyl-4-oxo-6-thieno[2,3-d]pyrimidinecarboxylic acid (4-methylphenyl) ester

3,5-Dimethyl-4-oxo-6-thieno[2,3-d]pyrimidinecarboxylic acid (4-methylphenyl) ester

C16H14N2O3S (314.07250940000006)


   
   
   

3,4,5-Trihydroxy-6-(3-hydroxybenzoyl)oxyoxane-2-carboxylic acid

3,4,5-Trihydroxy-6-(3-hydroxybenzoyl)oxyoxane-2-carboxylic acid

C13H14O9 (314.06377940000004)


   

Phosphono (2,4,4-trimethylcyclohexen-1-yl)methyl hydrogen phosphate

Phosphono (2,4,4-trimethylcyclohexen-1-yl)methyl hydrogen phosphate

C10H20O7P2 (314.068423)


   

MALAOXON

MALAOXON

C10H19O7PS (314.0589074)


D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

   

3,7-Dimethylocta-1,6-dien-3-yl phosphono hydrogen phosphate

3,7-Dimethylocta-1,6-dien-3-yl phosphono hydrogen phosphate

C10H20O7P2 (314.068423)


   

1-Salicylate glucuronide

1-Salicylate glucuronide

C13H14O9 (314.06377940000004)


D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates A beta-D-glucosiduronic acid that is the glucuronide conjugate of salicyclic acid.

   

7-Oxo-7h-Benzimidazo[2,1-A]benz[de]isoquinoline-3-Carboxylic Acid

7-Oxo-7h-Benzimidazo[2,1-A]benz[de]isoquinoline-3-Carboxylic Acid

C19H10N2O3 (314.06913900000006)


   

6-(3-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

6-(3-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

C13H14O9 (314.06377940000004)


   
   

Lu AF21934

Lu AF21934

C14H16Cl2N2O2 (314.05887759999996)


Lu AF21934 is a selective and brain-penetrant mGlu4 receptor positive allosteric modulator with an EC50 of 500 nM for mGlu4 receptor[1].

   

methyl 7-hydroxy-6-(hydroxymethylidene)-4,9-dioxo-10h-phenazine-1-carboxylate

methyl 7-hydroxy-6-(hydroxymethylidene)-4,9-dioxo-10h-phenazine-1-carboxylate

C15H10N2O6 (314.05388400000004)


   

(2r,4s,5r,6r,7s)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one

(2r,4s,5r,6r,7s)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one

C13H14O9 (314.06377940000004)


   

methyl (6e)-7-hydroxy-6-(hydroxymethylidene)-4,9-dioxo-10h-phenazine-1-carboxylate

methyl (6e)-7-hydroxy-6-(hydroxymethylidene)-4,9-dioxo-10h-phenazine-1-carboxylate

C15H10N2O6 (314.05388400000004)


   

[1,2'-binaphthalene]-5,5',8,8'-tetrone

[1,2'-binaphthalene]-5,5',8,8'-tetrone

C20H10O4 (314.057906)


   

methyl 6-formyl-4,7-dihydroxy-9-oxo-5h-phenazine-1-carboxylate

methyl 6-formyl-4,7-dihydroxy-9-oxo-5h-phenazine-1-carboxylate

C15H10N2O6 (314.05388400000004)


   

(2s,4r,5r,6s,7r)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one

(2s,4r,5r,6s,7r)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one

C13H14O9 (314.06377940000004)


   

(2s,4r,5r,6s,7s)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one

(2s,4r,5r,6s,7s)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one

C13H14O9 (314.06377940000004)


   

7,13-dioxo-12h-quinolino[4,3-b]carbazol-5-ium-5-olate

7,13-dioxo-12h-quinolino[4,3-b]carbazol-5-ium-5-olate

C19H10N2O3 (314.06913900000006)


   

4,5,12,13,14-pentahydroxy-2,9,15-trioxatricyclo[9.3.1.1³,⁷]hexadeca-3(16),4,6-trien-8-one

4,5,12,13,14-pentahydroxy-2,9,15-trioxatricyclo[9.3.1.1³,⁷]hexadeca-3(16),4,6-trien-8-one

C13H14O9 (314.06377940000004)


   

(1s,11r,12s,13s,14r)-4,5,12,13,14-pentahydroxy-2,9,15-trioxatricyclo[9.3.1.1³,⁷]hexadeca-3(16),4,6-trien-8-one

(1s,11r,12s,13s,14r)-4,5,12,13,14-pentahydroxy-2,9,15-trioxatricyclo[9.3.1.1³,⁷]hexadeca-3(16),4,6-trien-8-one

C13H14O9 (314.06377940000004)


   

5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one

5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one

C13H14O9 (314.06377940000004)