MassBank Record: KO000487

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Crotonic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000487
RECORD_TITLE: Crotonic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C093

CH$NAME: Crotonate
CH$NAME: Crotonic acid
CH$NAME: 2-Butenoic acid
CH$NAME: 2-Butenoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H6O2
CH$EXACT_MASS: 86.036779999999993151504895649850368499755859375
CH$SMILES: CC=CC(O)=O
CH$IUPAC: InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+
CH$LINK: CAS 3724-65-0
CH$LINK: CHEBI 17217
CH$LINK: COMPTOX DTXSID30880973
CH$LINK: INCHIKEY LDHQCZJRKDOVOX-NSCUHMNNSA-N
CH$LINK: KEGG C01771
CH$LINK: NIKKAJI J109.464E
CH$LINK: PUBCHEM SID:4904

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 85
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-9000000000-b1e1c9a0bcfd328b1cd9
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  41.300 1034654.5 276
  42.500 19802.0 5
  85.300 3747528.5 999
//