Exact Mass: 85.021905334

Exact Mass Matches: 85.021905334

Found 94 metabolites which its exact mass value is equals to given mass value 85.021905334, within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error 0.01 dalton.

Acetone cyanohydrin

2-Hydroxy-2-methylpropanenitrile

C4H7NO (85.0527612)


Acetone cyanohydrin, also known as 2-hydroxyisobutyronitrile or 2-methyllactonitrile, is a member of the class of compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Acetone cyanohydrin is soluble (in water) and a very weakly acidic compound (based on its pKa). Acetone cyanohydrin can be found in a number of food items such as burdock, sweet marjoram, rice, and garland chrysanthemum, which makes acetone cyanohydrin a potential biomarker for the consumption of these food products. Acetone cyanohydrin is a non-carcinogenic (not listed by IARC) potentially toxic compound. Acetone cyanohydrin (ACH) is an organic compound used in the production of methyl methacrylate, the monomer of the transparent plastic polymethyl methacrylate (PMMA), also known as acrylic. (Wikipedia)

   

Isoxazolin-5-one

Isoxazolin-5-one

C3H3NO2 (85.0163778)


   

2-Pyrrolidinone

pyrrolidin-2-one

C4H7NO (85.0527612)


2-Pyrrolidinone is a lactam cyclization product of gamma-aminobutyric acid (GABA) (PMID 10332870). Vigabatrin (VGB, an antiepileptic drug) increases human brain gamma-aminobutyric acid (GABA) and the related metabolites, including 2-pyrrolidinone. Patients taking VGB are expected to have an increase of these metabolites (PMID 10403220, 10840398). 2-Pyrrolidone is an organic compound consisting of a five-membered lactam. It is a colorless liquid which is used in industrial settings as a high-boiling non-corrosive polar solvent for a wide variety of applications. It is miscible with a wide variety of other solvents including water, ethanol, diethyl ether, chloroform, benzene, ethyl acetate and carbon disulfide. Pyrrolidin-2-one is the simplest member of the class of pyrrolidin-2-ones, consisting of pyrrolidine in which the hydrogens at position 2 are replaced by an oxo group. The lactam arising by the formal intramolecular condensation of the amino and carboxy groups of gamma-aminobutyric acid (GABA). It has a role as a polar solvent and a metabolite. 2-Pyrrolidinone is a natural product found in Ascochyta medicaginicola, Microtropis japonica, and other organisms with data available. The simplest member of the class of pyrrolidin-2-ones, consisting of pyrrolidine in which the hydrogens at position 2 are replaced by an oxo group. The lactam arising by the formal intramolecular condensation of the amino and carboxy groups of gamma-aminobutyric acid (GABA). Present in red ginseng 2-Pyrrolidone. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=616-45-5 (retrieved 2024-07-01) (CAS RN: 616-45-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

   

Thiazole

Photinus luciferin

C3H3NS (84.9986198)


Thiazole is a flavouring ingredient The thiazole moiety is a crucial part of vitamin B1 (thiamine) and epothilone. Other important thiazoles are benzothiazoles, for example, the firefly chemical luciferin. Thiazole, or 1,3-thiazole, is a clear to pale yellow flammable liquid with a pyridine-like odor and the molecular formula C3H3NS. It is a 5-membered ring, in which two of the vertices of the ring are nitrogen and sulfur, and the other three are carbons. Thiazoles are a class of organic compounds related to azoles with a common thiazole functional group. Thiazoles are aromatic Flavouring ingredient

   

2-Methyl-2-oxazoline

2-methyl-4,5-dihydro-1,3-oxazole

C4H7NO (85.0527612)


   

Cyanoacetic acid

Cyanoacetic acid, copper (+2) salt

C3H3NO2 (85.0163778)


   

Isothiazole

1,2-thiazole

C3H3NS (84.9986198)


   

Methacrylic amide

alpha-Methyl acrylic amide

C4H7NO (85.0527612)


   

N-Vinylacetamide

N-Ethenylethanimidate

C4H7NO (85.0527612)


   

1,2,3-Oxadiazol-5-amine

1,2,3-Oxadiazol-5-amine

C2H3N3O (85.0276108)


   

tetrahydrotriazine

1,2,3,4-tetrahydro-1,2,3-triazine

C3H7N3 (85.0639942)


   

Sodium nitrate (NaNO3)

Nitric acid sodium salt (1:1)

NNaO3 (84.977589)


Preservative. Added to food as an appearance and colour control agent, flavour/flavour modifier and aerating/foaming agent. D009676 - Noxae > D002273 - Carcinogens

   

Triumferol

4-hydroxyisoxazol

C3H3NO2 (85.0163778)


   

3-Hydroxybutyl nitrile

3-Hydroxybutyl nitrile

C4H7NO (85.0527612)


   

1H-1,2,3-Triazol-4-ol

1H-1,2,3-triazole-5-OH

C2H3N3O (85.0276108)


CONFIDENCE standard compound; EAWAG_UCHEM_ID 3186

   

METHACRYLAMIDE

METHACRYLAMIDE

C4H7NO (85.0527612)


CONFIDENCE standard compound; INTERNAL_ID 2794

   
   

Nitrile-Ethoxyacetic acid

Nitrile-Ethoxyacetic acid

C4H7NO (85.0527612)


   

isoxazol-4-ol

isoxazol-4-ol

C3H3NO2 (85.0163778)


   

3-Butenamide

3-Butenamide

C4H7NO (85.0527612)


   

2-cyanoacetic acid|2-cyanoethanoic acid|alpha-cyanoacetic acid|anhydrous cyanoacetic acid|Cyano-acetic acid|nitrilopropionic acid

2-cyanoacetic acid|2-cyanoethanoic acid|alpha-cyanoacetic acid|anhydrous cyanoacetic acid|Cyano-acetic acid|nitrilopropionic acid

C3H3NO2 (85.0163778)


   

THIAZOLE

THIAZOLE

C3H3NS (84.9986198)


CONFIDENCE standard compound; INTERNAL_ID 8158

   

5-Hydroxy-1,2,3-triazole

5-Hydroxy-1,2,3-triazole

C2H3N3O (85.0276108)


CONFIDENCE Reference Standard (Level 1); Source; 5OH123T_MSMS.txt

   

2-Pyrrolidinone

2-Pyrrolidinone

C4H7NO (85.0527612)


   

2-Pyrrolidinone; AIF; CE0; MS2Dec

2-Pyrrolidinone; AIF; CE0; MS2Dec

C4H7NO (85.0527612)


   

2-Pyrrolidinone; AIF; CE10; MS2Dec

2-Pyrrolidinone; AIF; CE10; MS2Dec

C4H7NO (85.0527612)


   

2-Pyrrolidinone; AIF; CE30; MS2Dec

2-Pyrrolidinone; AIF; CE30; MS2Dec

C4H7NO (85.0527612)


   

2-Pyrrolidinone; AIF; CE0; CorrDec

2-Pyrrolidinone; AIF; CE0; CorrDec

C4H7NO (85.0527612)


   

2-Pyrrolidinone; AIF; CE10; CorrDec

2-Pyrrolidinone; AIF; CE10; CorrDec

C4H7NO (85.0527612)


   

2-Pyrrolidinone; AIF; CE30; CorrDec

2-Pyrrolidinone; AIF; CE30; CorrDec

C4H7NO (85.0527612)


   

Butyrolactam

pyrrolidin-2-one

C4H7NO (85.0527612)


   

2-Oxazolin-5-one

2-Oxazolin-5-one

C3H3NO2 (85.0163778)


   

3-Amino-2-methylacrylaldehyde

3-Amino-2-methylacrylaldehyde

C4H7NO (85.0527612)


   

2-cyanoethylhydrazine

2-cyanoethylhydrazine

C3H7N3 (85.0639942)


   

(3H)-OXAZOLONE)

(3H)-OXAZOLONE)

C3H3NO2 (85.0163778)


   
   

CYCLOBUTANONE OXIME

CYCLOBUTANONE OXIME

C4H7NO (85.0527612)


   

acetic-2-13c-2-d3 acid, sodium salt

acetic-2-13c-2-d3 acid, sodium salt

C2D3NaO2 (85.021905334)


   

1,2,5-oxadiazol-3-amine

1,2,5-oxadiazol-3-amine

C2H3N3O (85.0276108)


   

crotonamide

crotonamide

C4H7NO (85.0527612)


   

cyanomethyl formate

cyanomethyl formate

C3H3NO2 (85.0163778)


   

sodium acetate-1-13c-2-d3

sodium acetate-1-13c-2-d3

C2D3NaO2 (85.021905334)


   

3-AMINOCYCLOBUTANONE

3-AMINOCYCLOBUTANONE

C4H7NO (85.0527612)


   

propyl cyanate

propyl cyanate

C4H7NO (85.0527612)


   

3-pyrrolidone

3-pyrrolidone

C4H7NO (85.0527612)


   

1H-1,2,4-Triazol-3-ol

1H-1,2,4-Triazol-3-ol

C2H3N3O (85.0276108)


   

2,4-dichloro-6-(trifluoromethyl)phenylhydrazine

2,4-dichloro-6-(trifluoromethyl)phenylhydrazine

C4H7NO (85.0527612)


   

2-azidopropane

2-azidopropane

C3H7N3 (85.0639942)


   

Cyclopropanecarboxamide

Cyclopropanecarboxamide

C4H7NO (85.0527612)


   

2-hydroxybutanenitrile

2-hydroxybutanenitrile

C4H7NO (85.0527612)


   

2-chloro-1,1,1,2,3,3,3-heptadeuteriopropane

2-chloro-1,1,1,2,3,3,3-heptadeuteriopropane

C3ClD7 (85.067565446)


   

3-oxa-6-azabicyclo[3.1.0]hexane

3-oxa-6-azabicyclo[3.1.0]hexane

C4H7NO (85.0527612)


   

1-Isocyanato propane

1-Isocyanato propane

C4H7NO (85.0527612)


   

(s)-(-)-2-methoxypropionitrile

(s)-(-)-2-methoxypropionitrile

C4H7NO (85.0527612)


   

N-Vinylacetamide

N-Vinylacetamide

C4H7NO (85.0527612)


   

4,5-dihydro-1H-imidazol-2-amine

4,5-dihydro-1H-imidazol-2-amine

C3H7N3 (85.0639942)


   

N-Allylformamide

N-Allylformamide

C4H7NO (85.0527612)


   

(S)-3-HYDROXYBUTANENITRILE

(S)-3-HYDROXYBUTANENITRILE

C4H7NO (85.0527612)


   

Cyclopropyl Formamide

Cyclopropyl Formamide

C4H7NO (85.0527612)


   

(R)-3-Hydroxybutanenitrile

(r)-(-)-3-hydroxybutyronitrile

C4H7NO (85.0527612)


A 3-hydroxybutanenitrile that has R configuration. A metabolite isolated from Aspergillus sp. KJ-9, it is active against a wide variety of phytopathogenic fungi.

   

sodium,dioxido(oxo)azanium

sodium,dioxido(oxo)azanium

NNaO3 (84.977589)


   

1,2,4-Oxadiazol-3-amine

1,2,4-Oxadiazol-3-amine

C2H3N3O (85.0276108)


   

1-chloropropane-d7

1-chloropropane-d7

C3ClD7 (85.067565446)


   

ISOXAZOL-3-OL

ISOXAZOL-3-OL

C3H3NO2 (85.0163778)


   

3-methylazetidin-2-one

3-methylazetidin-2-one

C4H7NO (85.0527612)


   

1,3,4-oxadiazol-2-amine

1,3,4-oxadiazol-2-amine

C2H3N3O (85.0276108)


   
   

2-Isocyanatopropane

2-Isocyanatopropane

C4H7NO (85.0527612)


   

N-methylacrylamide

N-methylacrylamide

C4H7NO (85.0527612)


   

3-Methoxypropionitrile

3-Methoxypropionitrile

C4H7NO (85.0527612)


   

Methyl cyanoformate

Methyl cyanoformate

C3H3NO2 (85.0163778)


   

Methacrylate

Methacrylate

C4H5O2- (85.028953)


   

But-3-enoate

But-3-enoate

C4H5O2- (85.028953)


A butenoate having the double bond at the 3-position.

   

1,2,3-Oxadiazol-5-amine

1,2,3-Oxadiazol-5-amine

C2H3N3O (85.0276108)


   

4-Hydroxybutanenitrile

4-Hydroxybutanenitrile

C4H7NO (85.0527612)


   

3-Hydroxybutyronitrile

3-Hydroxybutyronitrile

C4H7NO (85.0527612)


   

Cyclopropanecarboxylate

Cyclopropanecarboxylate

C4H5O2- (85.028953)


   

(s)-2-Hydroxybutanenitrile

(s)-2-Hydroxybutanenitrile

C4H7NO (85.0527612)


   

1-Methyl-1-silacyclobutane

1-Methyl-1-silacyclobutane

C4H9Si (85.0473494)


   

75-86-5

Acetone cyanohydrin, stabilized [UN1541] [Poison]

C4H7NO (85.0527612)


   

2-Pyrol

Hydrogen tribromide, compound with pyrrolidin-2-one (1:3)

C4H7NO (85.0527612)


   

Crotonate

Crotonate

C4H5O2- (85.028953)


The conjugate base of crotonic acid; used by some bacterial species as a carbon and energy source.

   

Isocrotonate

Isocrotonate

C4H5O2- (85.028953)


A but-2-enoate having a cis- double bond at C-2.

   

1-Hydroxy-1,2,4-triazole

1-Hydroxy-1,2,4-triazole

C2H3N3O (85.0276108)


   

1-Thioniacyclopenta-2,4-diene

1-Thioniacyclopenta-2,4-diene

C4H5S+ (85.011195)


   
   

Acetone cyanohydrin

Acetone cyanohydrin

C4H7NO (85.0527612)


   

Sodium nitrate

Sodium nitrate

NNaO3 (84.977589)


D009676 - Noxae > D002273 - Carcinogens

   

Cyanoacetic acid

Cyanoacetic acid

C3H3NO2 (85.0163778)


   

Isothiazole

Isothiazole

C3H3NS (84.9986198)


   

2-Methyl-2-oxazoline

2-Methyl-2-oxazoline

C4H7NO (85.0527612)


   

4-hydroxybutylnitrile

4-hydroxybutylnitrile

C4H7NO (85.0527612)


A hydroxynitrile that is butanenitrile substituted by a hydroxy group at position 4.

   

But-2-enoate

But-2-enoate

C4H5O2 (85.028953)


The conjugate base of but-2-enoic acid.

   

Hydroxymethylpropanenitrile

Hydroxymethylpropanenitrile

C4H7NO (85.0527612)