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MassBank Record: KO000158

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

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

ACCESSION: KO000158
RECORD_TITLE: 4-Acetylbutyric 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 A092

CH$NAME: 4-Acetylbutyrate
CH$NAME: 5-Oxohexanoic acid
CH$NAME: 4-Acetylbutyric acid
CH$NAME: 5-Oxohexanoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H10O3
CH$EXACT_MASS: 130.06299
CH$SMILES: CC(=O)CCCC(O)=O
CH$IUPAC: InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)
CH$LINK: CAS 3128-06-1
CH$LINK: CHEBI 15888
CH$LINK: KEGG C02129
CH$LINK: NIKKAJI J56.059F
CH$LINK: PUBCHEM SID:5208
CH$LINK: INCHIKEY MGTZCLMLSSAXLD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9062855

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

MS$FOCUSED_ION: PRECURSOR_M/Z 129
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-9000000000-3a1897faacede199e4a6
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  41.200 1836635.5 67
  45.500 29703.0 1
  57.300 27297057.0 999
  59.000 7128720.0 261
  68.700 287129.0 11
  70.900 321782.5 12
  80.900 39604.0 1
  83.400 84158.5 3
  84.900 371287.5 14
  111.300 287129.0 11
//

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