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MassBank Record: KO000077

Acrylic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

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

ACCESSION: KO000077
RECORD_TITLE: Acrylic acid; LC-ESI-QQ; MS2; CE:10 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 A041

CH$NAME: Acrylate
CH$NAME: Propenoate
CH$NAME: 2-Propenoic acid
CH$NAME: Acrylic acid
CH$NAME: Vinylformic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C3H4O2
CH$EXACT_MASS: 72.02113
CH$SMILES: C=CC(O)=O
CH$IUPAC: InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
CH$LINK: CAS 79-10-7
CH$LINK: CHEBI 18308
CH$LINK: KEGG C00511
CH$LINK: NIKKAJI J1.493A
CH$LINK: PUBCHEM SID:3794
CH$LINK: INCHIKEY NIXOWILDQLNWCW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0039229

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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 71
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-9000000000-cc4e478e1301778cd785
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  70.900 985149.5 999
//

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