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MassBank Record: KO000329

Butanoic 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: KO000329
RECORD_TITLE: Butanoic 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 B006

CH$NAME: Butanoate
CH$NAME: Butyrate
CH$NAME: Butanoic acid
CH$NAME: Butyric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H8O2
CH$EXACT_MASS: 88.05243
CH$SMILES: CCCC(O)=O
CH$IUPAC: InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
CH$LINK: CAS 107-92-6
CH$LINK: CHEBI 30772
CH$LINK: CHEMPDB BUA
CH$LINK: KEGG C00246
CH$LINK: NIKKAJI J4.068A
CH$LINK: PUBCHEM SID:3545
CH$LINK: INCHIKEY FERIUCNNQQJTOY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8021515

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$FOCUSED_ION: PRECURSOR_M/Z 87
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-9000000000-e30b3c6bd6218b9b49e1
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  42.900 44554.5 4
  44.000 44554.5 4
  58.300 14851.5 1
  69.200 24752.5 2
  87.300 11915853.5 999
//

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