MassBank Record: MSBNK-Keio_Univ-KO000488

Crotonic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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ACCESSION: MSBNK-Keio_Univ-KO000488
RECORD_TITLE: Crotonic acid; LC-ESI-QQ; MS2; CE:30 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

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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$EXACT_MASS: 86.03678
CH$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: KEGG C01771
CH$LINK: NIKKAJI J109.464E
CH$LINK: PUBCHEM SID:4904
CH$LINK: INCHIKEY LDHQCZJRKDOVOX-NSCUHMNNSA-N
CH$LINK: COMPTOX DTXSID30880973

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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 30 V

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

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PK$SPLASH: splash10-0006-9000000000-e0d8bcef7823a57ace6b
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  41.400 84158.5 999
  85.100 39604.0 470
//