Exact Mass: 279.1259222
Exact Mass Matches: 279.1259222
Found 500 metabolites which its exact mass value is equals to given mass value 279.1259222,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
(±)-Metalaxyl
CONFIDENCE standard compound; INTERNAL_ID 643; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8605; ORIGINAL_PRECURSOR_SCAN_NO 8603 CONFIDENCE standard compound; INTERNAL_ID 643; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8561; ORIGINAL_PRECURSOR_SCAN_NO 8560 CONFIDENCE standard compound; INTERNAL_ID 643; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8595; ORIGINAL_PRECURSOR_SCAN_NO 8594 CONFIDENCE standard compound; INTERNAL_ID 643; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8508; ORIGINAL_PRECURSOR_SCAN_NO 8507 CONFIDENCE standard compound; INTERNAL_ID 643; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8544; ORIGINAL_PRECURSOR_SCAN_NO 8543 CONFIDENCE standard compound; INTERNAL_ID 643; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8588; ORIGINAL_PRECURSOR_SCAN_NO 8583 CONFIDENCE standard compound; EAWAG_UCHEM_ID 135 CONFIDENCE standard compound; INTERNAL_ID 8391 CONFIDENCE standard compound; INTERNAL_ID 2567 Systemic agricultural fungicid
Doxepin
Doxepin hydrochloride is a dibenzoxepin-derivative tricyclic antidepressant (TCA). TCAs are structurally similar to phenothiazines. They contain a tricyclic ring system with an alkyl amine substituent on the central ring. In non-depressed individuals, doxepin does not affect mood or arousal, but may cause sedation. In depressed individuals, doxepin exerts a positive effect on mood. TCAs are potent inhibitors of serotonin and norepinephrine reuptake. Tertiary amine TCAs, such as doxepin and amitriptyline, are more potent inhibitors of serotonin reuptake than secondary amine TCAs, such as nortriptyline and desipramine. TCAs also down-regulate cerebral cortical β-adrenergic receptors and sensitize post-synaptic serotonergic receptors with chronic use. The antidepressant effects of TCAs are thought to be due to an overall increase in serotonergic neurotransmission. TCAs also block histamine H1 receptors, α1-adrenergic receptors and muscarinic receptors, which accounts for their sedative, hypotensive and anticholinergic effects (e.g. blurred vision, dry mouth, constipation, urinary retention), respectively. Doxepin has less sedative and anticholinergic effects than amitriptyline. See toxicity section below for a complete listing of side effects. Doxepin may be used to treat depression and insomnia. Unlabeled indications include chronic and neuropathic pain, and anxiety. Doxepin may also be used as a second line agent to treat idiopathic urticaria. D - Dermatologicals > D04 - Antipruritics, incl. antihistamines, anesthetics, etc. > D04A - Antipruritics, incl. antihistamines, anesthetics, etc. N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AA - Non-selective monoamine reuptake inhibitors D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent > C94727 - Tricyclic Antidepressant D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists EAWAG_UCHEM_ID 3676; CONFIDENCE standard compound CONFIDENCE standard compound; EAWAG_UCHEM_ID 3676
Dibenz[a,j]acridine
D009676 - Noxae > D002273 - Carcinogens CONFIDENCE standard compound; INTERNAL_ID 8309 CONFIDENCE standard compound; INTERNAL_ID 8180
Dibenz(a,h)acridine
D009676 - Noxae > D002273 - Carcinogens CONFIDENCE standard compound; INTERNAL_ID 8267
Oxamniquine
An anthelmintic with schistosomicidal activity against Schistosoma mansoni, but not against other Schistosoma spp. Oxamniquine causes worms to shift from the mesenteric veins to the liver where the male worms are retained; the female worms return to the mesentery, but can no longer release eggs. (From Martidale, The Extra Pharmacopoeia, 31st ed, p121) P - Antiparasitic products, insecticides and repellents > P02 - Anthelmintics > P02B - Antitrematodals > P02BA - Quinoline derivatives and related substances D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent
Thiamin acetic acid
A monocarboxylic acid that is thiamine(1+) which carries an oxo group at position 2.
Graveoline
Graveoline is found in herbs and spices. Graveoline is an alkaloid from Ruta graveolens (rue). Alkaloid from Ruta graveolens (rue). Graveoline is found in herbs and spices. Graveoline (Rutamine) is an anti-cancer agent that can trigger apoptosis and autophagy in skin melanoma cells. Graveoline also exhibits antifungal activity[1]. Graveoline (Rutamine) is an anti-cancer agent that can trigger apoptosis and autophagy in skin melanoma cells. Graveoline also exhibits antifungal activity[1].
Tandex
CONFIDENCE standard compound; INTERNAL_ID 471; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3869; ORIGINAL_PRECURSOR_SCAN_NO 3867 CONFIDENCE standard compound; INTERNAL_ID 471; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3873; ORIGINAL_PRECURSOR_SCAN_NO 3871 CONFIDENCE standard compound; INTERNAL_ID 471; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3840; ORIGINAL_PRECURSOR_SCAN_NO 3837 CONFIDENCE standard compound; INTERNAL_ID 471; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3871; ORIGINAL_PRECURSOR_SCAN_NO 3866 CONFIDENCE standard compound; INTERNAL_ID 471; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3854; ORIGINAL_PRECURSOR_SCAN_NO 3852 CONFIDENCE standard compound; INTERNAL_ID 471; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3856; ORIGINAL_PRECURSOR_SCAN_NO 3854 CONFIDENCE standard compound; INTERNAL_ID 471; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7846; ORIGINAL_PRECURSOR_SCAN_NO 7844 CONFIDENCE standard compound; INTERNAL_ID 471; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7884; ORIGINAL_PRECURSOR_SCAN_NO 7882 CONFIDENCE standard compound; INTERNAL_ID 471; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7894; ORIGINAL_PRECURSOR_SCAN_NO 7893 CONFIDENCE standard compound; INTERNAL_ID 471; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7921; ORIGINAL_PRECURSOR_SCAN_NO 7919 CONFIDENCE standard compound; INTERNAL_ID 471; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7939; ORIGINAL_PRECURSOR_SCAN_NO 7937 CONFIDENCE standard compound; INTERNAL_ID 471; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7937; ORIGINAL_PRECURSOR_SCAN_NO 7936
METALAXYL
D016573 - Agrochemicals D010575 - Pesticides
Graveoline
D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins Graveoline (Rutamine) is an anti-cancer agent that can trigger apoptosis and autophagy in skin melanoma cells. Graveoline also exhibits antifungal activity[1]. Graveoline (Rutamine) is an anti-cancer agent that can trigger apoptosis and autophagy in skin melanoma cells. Graveoline also exhibits antifungal activity[1].
(R)-Roemerine
(R)-Roemerine is found in coffee and coffee products. (R)-Roemerine is an alkaloid from Nelumbo nucifera (East India lotus Roemerine, an aporphine alkaloid, isolated from the leaves of Fibraurea recisa Pierre, functions by interacting with P-glycoprotein. Roemerine reverses the multidrug-resistance phenotype with cultured cells[1]. Roemerine, an aporphine alkaloid, isolated from the leaves of Fibraurea recisa Pierre, functions by interacting with P-glycoprotein. Roemerine reverses the multidrug-resistance phenotype with cultured cells[1].
Heptaphylline
Heptaphylline is found in fruits. Heptaphylline is an alkaloid from the leaves of Clausena lansium (wampee
Niazirin
Niazirin is a nitrile glycoside that has been isolated from the leaves of Moringa oleifera (horseradish tree). Niazirin is found in brassicas. Constituent of the leaves of the horseradish tree (Moringa oleifera, Moringaceae). Niazirin is found in brassicas.
Koenine
Koenine is found in herbs and spices. Koenine is an alkaloid from the leaves of Murraya koenigii (curryleaf tree
Cycloclausenamide
Cycloclausenamide is found in fruits. Cycloclausenamide is isolated from the leaves of Clausena lansium (wampee). Isolated from the leaves of Clausena lansium (wampee). Cycloclausenamide is found in fruits.
Murrayamine A
Murrayamine A is found in herbs and spices. Murrayamine A is an alkaloid from the roots of Murraya koenigii (curryleaf tree). Alkaloid from the roots of Murraya koenigii (curryleaf tree). Murrayamine A is found in herbs and spices.
N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide
N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide is found in fruits. N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide is isolated from leaves of Clausena lansium (wampee). Isolated from leaves of Clausena lansium (wampee). N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide is found in fruits.
Homoclausenamide
Homoclausenamide is found in fruits. Homoclausenamide is an alkaloid from Clausena lansium (wampee). Alkaloid from Clausena lansium (wampee). Homoclausenamide is found in fruits.
Avenalumin II
Phytoalexin from oat (Avena sativa) infected with rust fungus Puccinia coronata. Avenalumin II is found in oat and cereals and cereal products. Avenalumin II is found in cereals and cereal products. Phytoalexin from oat (Avena sativa) infected with rust fungus Puccinia coronata.
z-Clausenamide
z-Clausenamide is found in fruits. z-Clausenamide is an alkaloid from Clausena lansium (wampee). Alkaloid from Clausena lansium (wampee). z-Clausenamide is found in fruits.
(E,E)-N-4-Methoxystyrylcinnamide
(E,E)-N-4-Methoxystyrylcinnamide is found in fruits. (E,E)-N-4-Methoxystyrylcinnamide is an alkaloid from the leaves of Aegle marmelos (bael fruit
Graveolinine
Graveolinine is found in herbs and spices. Graveolinine is an alkaloid of Ruta graveolens (rue
Asparaginyl-Phenylalanine
Asparaginyl-Phenylalanine is a dipeptide composed of asparagine and phenylalanine. 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.
Phenylalanylasparagine
Phenylalanylasparagine is a dipeptide composed of phenylalanine and asparagine. 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.
E-10-Hydroxynortriptyline
E-10-Hydroxynortriptyline is only found in individuals that have used or taken Amitriptyline. E-10-Hydroxynortriptyline is a metabolite of Amitriptyline. E-10-hydroxynortriptyline belongs to the family of Dibenzocycloheptenes. These are compounds containing a dibenzocycloheptene moiety, which consists of two benzene connected by a cycloheptene ring.
N-(1-Deoxy-1-fructosyl)valine
C11H21NO7 (279.13179560000003)
Fructose aminoacids are naturally occurring compounds derived from D-fructose and L-aminoacids. They are amadori products resulting from sugar-aminoacid interactions in food products, especially cooked foods [CCD] N-(1-Deoxy-1-fructosyl)valine is classified as a Natural Food Constituent (code WA) in the DFC.
10-Hydroxynortriptyline
2-Methyl-4'-(methylthio)-2-morpholinopropiophenone
C15H21NO2S (279.12929260000004)
Verubulin
C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C273 - Antimitotic Agent
Contragestazol
D012102 - Reproductive Control Agents > D000019 - Abortifacient Agents D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents
Fructosyl valine
C11H21NO7 (279.13179560000003)
Fructosylvaline
C11H21NO7 (279.13179560000003)
N-[(2R,3R,4S,6R)-4,6-Dihydroxy-6-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide
C11H21NO7 (279.13179560000003)
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one
D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists
Choline ascorbate
C11H21NO7 (279.13179560000003)
Choline ascorbate is also known as choline ascorbic acid. Choline ascorbate is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Choline ascorbate can be found in wild celery, which makes choline ascorbate a potential biomarker for the consumption of this food product.
8'-hydroxyabscisate
8-hydroxyabscisate belongs to abscisic acids and derivatives class of compounds. Those are terpene compounds containing the abscisic acid moiety, which is characterized by a 3-methylpenta-2,4-dienoic acid attached to the C1 carbon of a 4-oxocyclohex-2-ene moiety. 8-hydroxyabscisate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 8-hydroxyabscisate can be found in a number of food items such as highbush blueberry, broccoli, babassu palm, and yellow bell pepper, which makes 8-hydroxyabscisate a potential biomarker for the consumption of these food products.
Caulophyllumine A
Caulophyllumine A is a natural product found in Caulophyllum thalictroides with data available.
Pyrano[2,3-b]carbazol-8-ol, 2,10-dihydro-2,2,7-trimethyl-
4,5-Dihydro-5-(4-methoxyphenyl)-2-(2-phenylethenyl)oxazole
Metolachlor OA
CONFIDENCE standard compound; INTERNAL_ID 2545 CONFIDENCE standard compound; INTERNAL_ID 8685 CONFIDENCE standard compound; INTERNAL_ID 4053 CONFIDENCE standard compound; EAWAG_UCHEM_ID 265 EAWAG_UCHEM_ID 265; CONFIDENCE standard compound CONFIDENCE standard compound; INTERNAL_ID 2058
2-[(1-ethoxycarbonyl-3-phenyl-propyl)amino]propanoic Acid
Metolachlor CGA 357704
CONFIDENCE standard compound; INTERNAL_ID 2646 INTERNAL_ID 2646; CONFIDENCE standard compound
2,4,6,12-Tetradecatetraene-8,10-diynoic acid piperidide|tetradeca-2t,4t,6t,12t-tetraene-8,10,-diynoic-piperidide
4-[(R)-2-((3S)-3r,5t-Dimethyl-6-oxo-cyclohex-1-enyl)-2-hydroxy-aethyl]-piperidin-2,6-dion|4-[(R)-2-((3S)-3r,5t-dimethyl-6-oxo-cyclohex-1-enyl)-2-hydroxy-ethyl]-piperidine-2,6-dione|Inacton
Sauristolactam
Sauristolactam is a natural product found in Saururus cernuus and Saururus chinensis with data available.
2-Ethyl-3-methyl-10-methoxy-3H-1,3a,6-triazapyrene
Psicofuranine,1,4-Anhydro 79607-61-7
C11H13N5O4 (279.09674980000005)
(Xi)-7a,8-dihydro-5H,7H-benzo[g][1,3]dioxolo[4,5:4,5]benzo[1,2,3-de]quinolin-6-one|fuseine
dipteronine C|rel-4-{(2E)-2-[(3R,5S)-5-hydroxy-3,5-dimethyl-2-oxocyclohexylidene]ethyl}piperidine-2,6-dione
(E,E)-2,4-Tetradecadiene-8,10,12-triynoic acid|tetradeca-2t,4t-diene-8,10,12-triynoic-piperidide
penipanoid B
An alkaloid that is 3a,4-dihydroimidazo[1,5-a]quinazolin-5(3H)-one substituted by a 4-hydroxyphenyl group at position 3. It has been isolated from Penicillium paneum.
desulfo-1-methylpropyl GL|desulfoglucocochlearin|DS-GCC
(E)-7-(3-methyl-4-oxo-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-b][1,3]oxazin-2-yl)hept-2-enoic acid
Me glycoside,N-benzoyl-alpha-L-Pyranose-3-Amino-2,3,6-trideoxy-3-C-methyl-xylo-hexose
4-[2-(3,5-dimethyl-2-oxo-cyclohexyl)-2-oxo-ethyl]piperidine-2,6-dione
(3R,6R)-N-methyl-N-(1-hydroxy-2-methylpropyl)-phenylalanine
(+)-(5S)-2-(trans-styryl)-5-(4-methoxyphenyl)-Delta2-oxazoline|shahidine
10-Amino-2,4-dimethoxyphenanthrene-1-carboxylic acid lactam
Remerin
Remerin is an isoquinoline alkaloid. Roemerine is a natural product found in Cryptocarya angulata, Stephania abyssinica, and other organisms with data available. Origin: Plant; Formula(Parent): C18H17NO2; Bottle Name:Remerine hydrochloride; PRIME Parent Name:Remerine; PRIME in-house No.:V0353; SubCategory_DNP: Isoquinoline alkaloids, Aporphine alkaloids Roemerine, an aporphine alkaloid, isolated from the leaves of Fibraurea recisa Pierre, functions by interacting with P-glycoprotein. Roemerine reverses the multidrug-resistance phenotype with cultured cells[1]. Roemerine, an aporphine alkaloid, isolated from the leaves of Fibraurea recisa Pierre, functions by interacting with P-glycoprotein. Roemerine reverses the multidrug-resistance phenotype with cultured cells[1].
Cepharanone B
Aristolactam BII is a natural product found in Piper arborescens, Piper augustum, and other organisms with data available.
doxepin
D - Dermatologicals > D04 - Antipruritics, incl. antihistamines, anesthetics, etc. > D04A - Antipruritics, incl. antihistamines, anesthetics, etc. N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AA - Non-selective monoamine reuptake inhibitors D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent > C94727 - Tricyclic Antidepressant D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists CONFIDENCE standard compound; INTERNAL_ID 1532
oxamniquine
P - Antiparasitic products, insecticides and repellents > P02 - Anthelmintics > P02B - Antitrematodals > P02BA - Quinoline derivatives and related substances D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent [Raw Data] CB143_Oxamniquine_pos_50eV_CB000053.txt [Raw Data] CB143_Oxamniquine_pos_40eV_CB000053.txt [Raw Data] CB143_Oxamniquine_pos_30eV_CB000053.txt [Raw Data] CB143_Oxamniquine_pos_20eV_CB000053.txt [Raw Data] CB143_Oxamniquine_pos_10eV_CB000053.txt
MEX_280.1544_16.8
CONFIDENCE Tentative identification: most likely structure (Level 3); INTERNAL_ID 909
Salinosporamide B
D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams
2-Methyl-4-(Methylthio)-2-Morpholinopropiophenone
C15H21NO2S (279.12929260000004)
CONFIDENCE standard compound; INTERNAL_ID 1386; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7341; ORIGINAL_PRECURSOR_SCAN_NO 7339 CONFIDENCE standard compound; INTERNAL_ID 1386; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7389; ORIGINAL_PRECURSOR_SCAN_NO 7385 CONFIDENCE standard compound; INTERNAL_ID 1386; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7391; ORIGINAL_PRECURSOR_SCAN_NO 7389 CONFIDENCE standard compound; INTERNAL_ID 1386; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7426; ORIGINAL_PRECURSOR_SCAN_NO 7424 CONFIDENCE standard compound; INTERNAL_ID 1386; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7423; ORIGINAL_PRECURSOR_SCAN_NO 7421 CONFIDENCE standard compound; INTERNAL_ID 1386; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7431; ORIGINAL_PRECURSOR_SCAN_NO 7430
Phe-asn
A dipeptide composed of L-phenylalanine and L-asparagine joined by a peptide linkage.
Kenine
Heptaphylline
A natural product found in Clausena harmandiana.
Mukoenine C
4-Methoxy-3-[3-(4-morpholinyl)propoxy]benzaldehyde
5-amino-6-nitro-7-phenyl-2,3-dihydro-1H-indene-4-carbonitrile
2-amino-6-cyclopropyl-3-nitro-4-phenylbenzonitrile
3-PIPERIDINONE, 1-METHYL-4-(2,4,6-TRIMETHOXYPHENYL)-
2-CHLORO-1-(6-METHOXY-2,2,4-TRIMETHYL-2H-QUINOLIN-1-YL)-ETHANONE
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
1-Carboethoxymethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
1H-Indole-1-acetamide,3-formyl-N-2-pyridinyl-(9CI)
2-Borono-4-fluoro-1H-indole-1-carboxylic acid 1-(1,1-dimethylethyl) ester
Benzoic acid, 4-[(3-formyl-1H-indol-1-yl)methyl]- (9CI)
tert-butyl 4-(5-hydroxypyridin-2-yl)piperazine-1-carboxylate
Decoyinine
C11H13N5O4 (279.09674980000005)
D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents Decoyinine is a selective inhibitor of GMP synthetase (GMPS).
3-CARBOXYMETHYL-MORPHOLINE-4-CARBOXYLIC ACID BENZYL ESTER
tert-Butyl 2-amino-3-cyano-4,5-dihydrothieno[2,3-c]pyridine-6(7H)-carboxylate
1-BENZYL-5-(3-HYDROXYPHENYL)-2,3-DIHYDRO-4-PYRIDINONE
1-(5-Methoxy-2-Methyl-4-nitrophenyl)-N,N-dimethylpiperidin-4-amine
3-AMINO-3-(10-METHYL-ANTHRACEN-9-YL)-PROPIONIC ACID
3-BENZYL-4-OXO-3,4-DIHYDRO-PHTHALAZINE-1-CARBOXYLIC ACID AMIDE
Urea,N-(6-hydroxy-4,5,7-trimethyl-2-benzothiazolyl)-N,N-dimethyl-
3-CARBOXYMETHOXY-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER
2-(4-methoxy-2-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
6,7-DIETHOXY-1,2,3,4-TETRAHYDROISOQUINOLINE-1-ACETIC ACID
2-Methyl-2-propanyl 5,6-dimethoxy-1-indolinecarboxylate
3-Nitro-6-[2-(triMethylsilyl)ethoxy]pyridine-2-acetonitrile
(3R-CIS)-3,7A-DIPHENYLTETRAHYDROPYRROLO-[ 2,1-B]OXAZOL-5(6H)-ONE
2-((tert-Butyldimethylsilyloxy)methyl)furo[3,2-b]pyridin-6-ol
(R)-3-((TERT-BUTOXYCARBONYL)AMINO)-3-(O-TOLYL)PROPANOIC ACID
3-(6-chloropyridin-2-yl)-9-methyl-3,9-diazaspiro[5.5]undecane
Methyl 4,6-O-Benzylidene-2-deoxy-alpha-D-erythro-hexopyranosid-3-ulose Oxime
N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
3-Methanesulfonyloxymethyl-pyrrolidine-1-carboxylic acid tert butyl ester
Tetraethylazanium,trifluoromethanesulfonate
C9H20F3NO3S (279.11159260000005)
1,1-diphenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one
NSC 207895
C11H13N5O4 (279.09674980000005)
NSC-207895 (XI-006), a DNA damaging agent, is an anticancer agent and p53 activator[1][2][3].
5-amino-1,4-diphenyl-1H-pyrazole-3-carboxylic acid
2-AMINO-7-ISOPROPYL-5-OXO-5H-(1)BENZOPYRANO-(2,3-B)-PYRIDINE-3-CARBONITRILE
4-[(TERT-BUTOXYCARBONYL-METHYL-AMINO)-METHYL]-BENZOIC ACID METHYL ESTER
7-[3-(tert-butylamino)-2-hydroxypropoxy]-3H-2-benzofuran-1-one
N,9-Bis(trimethylsilyl)-9H-purin-6-amine
C11H21N5Si2 (279.13354260000006)
ethyl 2-(4-fluorophenyl)-2-(4-oxopiperidin-1-yl)acetate
2-(3-HYDROXY-PHENYL)-6-METHYL-QUINOLINE-4-CARBOXYLIC ACID
2-(2-Hydroxyphenyl)-6-methylquinoline-4-carboxylic acid
ETHYL 4-HYDROXY-4-(2-(HYDROXYMETHYL)PHENYL)PIPERIDINE-1-CARBOXYLATE
N,N-Di(3-buten-1-yl)-4-methylbenzenesulfonamide
C15H21NO2S (279.12929260000004)
(S)-tert-butyl 3-(methylsulfonyloxy)piperidine-1-carboxylate
2-(2-(BENZYLOXY)-5-(TERT-BUTYL)PHENYL)ACETONITRILE
(Z)-4-(4-METHOXYBENZYLIDENE)-2-PHENYLOXAZOL-5(4H)-ONE
(1R,2S,3S,5S)-METHYL 3-(4-CHLOROPHENYL)-8-AZABICYCLO[3.2.1]OCTANE-2-CARBOXYLATE
6-(TERT-BUTOXYCARBONYL)-5,6,7,8-TETRAHYDROPYRIDO[3,4-B]PYRAZINE-7-CARBOXYLIC ACID
3-(5-amino-2-methylphenyl)-1,7-dimethyl-1,6-naphthyridin-2(1H)-one
3-(4-(((TERT-BUTOXYCARBONYL)AMINO)METHYL)PHENYL)PROPANOIC ACID
3-hydroxy-N-(3-hydroxyphenyl)naphthalene-2-carboxamide
3-[(TERT-BUTOXYCARBONYL)AMINO]-3-(3-METHYLPHENYL)PROPANOIC ACID
tert-butyl N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
C11H21NO7 (279.13179560000003)
N-(5-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetamide
N-(4-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetamide
(S)-2-benzyl-3-(tert-butoxycarbonylamino)propanoic acid
3-[(tert-Butoxycarbonyl)amino]-4-phenylbutanoic acid
(1-(TERT-BUTOXYCARBONYL)-7-FLUORO-1H-INDOL-2-YL)BORONIC ACID
METHYL 4-AMINO-4-NAPHTHALEN-2-YL-BUTYRATE HYDROCHLORIDE
4-[(4-methoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
2-(4-HYDROXY-PHENYL)-6-METHYL-QUINOLINE-4-CARBOXYLIC ACID
Ramosetron
C78272 - Agent Affecting Nervous System > C66885 - Serotonin Antagonist > C94726 - 5-HT3 Receptor Antagonist D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents C78272 - Agent Affecting Nervous System > C267 - Antiemetic Agent D005765 - Gastrointestinal Agents > D000932 - Antiemetics D002491 - Central Nervous System Agents
1,5-DIPHENYL-1H-[1,2,4]TRIAZOLE-3-CARBOXYLIC ACID HYDRAZIDE
9H-Purine-9-acetic acid, 1,6-dihydro-2-(2-Methyl-1-oxopropyl)aMino-6-oxo-
C11H13N5O4 (279.09674980000005)
1-Isoquinolineacetic acid, 1,2,3,4-tetrahydro-6,7-dimethoxy-, ethyl ester, (1S)-
1-benzyl-4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridine
2-benzyl-2,3,3a,9b-tetrahydro-1h-5-oxa-2-aza-cyclopenta[a]naphthalen-4-one
L-Phenylalanine,N-[(1,1-dimethylethoxy)carbonyl]-, hydrazide
Decyltrimethylammonium bromide
C13H30BrN (279.15614800000003)
D013501 - Surface-Active Agents
1-[2-(2-METHYLPHENOXY)ETHYL]-1H-INDOLE-3-CARBALDEHYDE
2-(4-HYDROXYPHENYL)-3-METHYL-4-QUINOLINECARBOXYLIC ACID
Phe-gly-gly
A tripeptide composed of one L-phenylalanine and two glycine residues joined in sequence.
4-(3-TRIFLUOROMETHYL-BENZYL)-PIPERIDINE HYDROCHLORIDE
C13H17ClF3N (279.10015480000004)
1,1,2,2,2-pentafluoroethanolate,trimethyl-(N,N,N-trimethylcarbamimidoyl)azanium
Benzenebutanoicacid,-[[(1S)-1-carboxyethyl]amino]-,monoethylester,hydrochloride,(S)-(9CI)
TERT-BUTYL 3-(((BENZYLOXY)CARBONYL)AMINO)PROPANOATE
(Z)-4-(2-METHOXYBENZYLIDENE)-2-PHENYLOXAZOL-5(4H)-ONE
6-(TERT-BUTOXYCARBONYL)-5,6,7,8-TETRAHYDROPYRIDO[4,3-D]PYRIMIDINE-2-CARBOXYLIC ACID
tert-Butyl 4-((methylsulfonyl)oxy)piperidine-1-carboxylate
1-(4-(3-Methoxy-4-nitrophenyl)piperazin-1-yl)ethanone
(3S)-(+)-3-(1-Methylindol-3-YL)-3-Phenylpropionic Acid
(3S,4S,5S,6R)-2-(Hydroxymethyl)-6-(1H-indol-1-yl)-tetrahydro-2H-pyran-3,4,5-triol
2-[[4-(dimethylamino)phenyl]azo]-1,3-dimethyl-1H-imidazolium chloride
2-(3-methoxy-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
4-[[[(1,1-DIMETHYLETHYL)OXY]CARBONYL]AMINO]-2-PHENYLBUTANOIC ACID
5-[(1-Methylindole-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-bezimidazole
1-[2-(Trimethylsilyl)ethoxycarbonyloxy]benzotriazole
(R)-tert-Butyl 2-(methylcarbamoyl)piperazine-1-carboxylate hydrochloride
3-[Dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate
3-(4-FLUOROPHENYL)-5-ISOPROPYL-2-PHENYL-1H-PYRROLE
3-(3-(((tert-butoxycarbonyl)amino)methyl)phenyl)propanoic acid
2-(piperidin-1-ylmethyl)-1H-quinazolin-4-one,hydrochloride
2-amino-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
METHYL 4-AMINO-4-NAPHTHALEN-1-YL-BUTYRATE HYDROCHLORIDE
4-(benzo[1,3]dioxol-5-ylcarbamoyl)-3,3-dimethyl-butyric acid
4-(phenylmethoxycarbonylamino)oxane-4-carboxylic acid
(R)-2-Benzyl-3-(tert-Butoxycarbonylamino)propanoic acid
(R)-N-CBZ-3,4-DIHYDRO-1H-ISOQUINOLINECARBOXYLICACID
Carbamic acid, N-(2,2-dimethoxyethyl)-N-2-propen-1-yl-, phenylmethyl ester
Tert-Butyl [(2-Amino-4-Oxo-4,7-Dihydro-3h-Pyrrolo[2,3-D]pyrimidin-5-Yl)methyl]carbamate
1H-3-Benzazepine, 6-chloro-2,3,4,5-tetrahydro-3-methyl-9-((3-methyl-2-butenyl)oxy)-
D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists
3-(4-(2-Propenyl)-1-piperazinyl)-2-quinoxalinecarbonitrile
(S)-2-(2-(2-Aminoacetamido)acetamido)-3-phenylpropanoic acid
5-(2-Furanylmethylamino)-2-(3-methylphenyl)-4-oxazolecarbonitrile
1-(6-methyl-2-pyridinyl)-N-(3-pyridinyl)-4-imidazolecarboxamide
4-[(4-phenoxyanilino)methylidene]-1H-pyrazol-5-one
Methyl 4,5-diphenyl-3,4-dihydro-2H-pyrrole-3-carboxylate
2-[(5-Hex-1-Yn-1-Ylfuran-2-Yl)carbonyl]-N-Methylhydrazinecarbothioamide
(3AR,6R,6AS)-6-((S)-((S)-Cyclohex-2-enyl)(hydroxy)methyl)-6A-methyl-4-oxo-hexahydro-2H-furo[3,2-C]pyrrole-6-carbaldehyde
[(1S)-4-[[Amino-[(2R)-2-amino-2-carboxyethyl]sulfanylmethylidene]amino]-1-carboxybutyl]azanium
Verubulin
C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C273 - Antimitotic Agent
4-{[1-(2,6-Dimethylphenoxy)propan-2-yl]amino}-4-oxobutanoic acid
2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-N-phenylpyrazol-3-amine
Phaseic acid anion
A monocarboxylic acid anion that is the conjugate base of phaseic acid; major species at pH 7.3.
(3S)-3-azaniumyl-4-[[(1S)-1-carboxylato-2-phenylethyl]amino]-4-oxobutanoate
(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
(2E,4E)-5-[1-Hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
{(2s)-7-Nitro-2-[(Propan-2-Ylamino)methyl]-1,2,3,4-Tetrahydroquinolin-6-Yl}methanol
N-(1,3-benzodioxol-5-yl)-4-methylphthalazin-1-amine
1-(Cycloheptylideneamino)-3-(4-fluorophenyl)thiourea
2-[(1-Ethyl-2,5-dimethyl-3-pyrrolyl)methylidene]indene-1,3-dione
5-(2-Furanylmethylamino)-2-(2-methylphenyl)-4-oxazolecarbonitrile
1-Azepanyl-[2-methoxy-4-(methylthio)phenyl]methanone
C15H21NO2S (279.12929260000004)
7-[(2,6-Dimethyl-4-morpholinyl)methyl]-5-thiazolo[3,2-a]pyrimidinone
2-(4-Methyl-1-piperazinyl)-6-phenyl-4-pyrimidinecarbonitrile
1-Octanoyl-sn-glycero-2,3-cyclic phosphate
C11H20O6P- (279.09974500000004)
4H-3,1-Benzoxazin-4-one, 2-(2-(3-methoxyphenyl)ethenyl)-
3-[[(2,3-Dihydro-2,2-dimethyl-7-benzofuranyloxy)carbonyl]-amino]propanoic acid
6-methyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyridine-3-carboxamide
4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-O-methyl-alpha-D-mannopyranose
C11H21NO7 (279.13179560000003)
[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino] 3-methylbenzoate
(E)-3-(4-acetylanilino)-1-(4-methylphenyl)prop-2-en-1-one
1-Methyl-3-para-methylbenzoyl-4-phenylpyrrolidine (3,4-trans)
Methyl 2,4-diphenyl-1-pyrroline-3-carboxylate(3,4-trans)
Methyl 3,5-diphenyl-1-pyrroline-4-carboxylate (3,4-trans-4,5-cis)
tert-butyl N-[3-(dimethylcarbamoylamino)phenyl]carbamate
(+/-)AMETHOPTERIN
D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists
5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide
Gly-Gly-Phe
A tripeptide composed of glycine, glycine and L-phenylalanine residues joined in sequence.
2-phenylethyl 1H-indol-3-ylacetate
A carboxylic ester resulting from the formal condensation of the carboxy group of indole-3-acetic acid with the hydroxy group of 2-phenylethanol.
N-(beta-D-glucopyranosyl)indole
An N-glycosyl compound that is 1H-indole in which the hydrogen attached to the nitrogen has been replaced by a beta-D-glucosyl group. A (non-fluorescent) constituent of the death fluorescence compounds of C. elegans. SMID ID: iglu#1.
2'-O,4'-C-Methyleneadenosine
C11H13N5O4 (279.09674980000005)
2'-O,4'-C-Methyleneadenosine (LNA-A) is a locked nucleic acid (LNA) and is also an adenosine analog[1].
5-HT3 antagonist 5
5-HT3 antagonist 5 is a quinoxalin-2-carboxamide compound, a 5-HT3 receptor antagonist. 5-HT3 antagonist 5 exerts antagonism on 5-HT3 agonist and 2-methyl-5-HT, and shows anti-depressant effect in mice[1].
Agomelatine (hydrochloride)
Agomelatine hydrochloride (S-20098 hydrochloride) is a specific agonist of MT1 and MT2 receptors with Kis of 0.1, 0.06, 0.12, and 0.27 nM for CHO-hMT1, HEK-hMT1, CHO-hMT2, and HEK-hMT2, respectively[1]. Agomelatine hydrochloride is a selective 5-HT2C receptor antagonist with pKis of 6.4 and 6.2 at native (porcine) and cloned, human 5-HT2C receptors, respectively[2].
APX-115 (free base)
APX-115 free base (Ewha-18278 free base) is a potent, orally active pan NADPH oxidase (Nox) inhibitor with Ki values of 1.08 μM, 0.57 μM, and 0.63 μM for Nox1, Nox2 and Nox4, respectively. APX-115 free base effectively prevents kidney injury[1].