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MassBank Record: KO000156

4-Acetylbutyric 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: KO000156
RECORD_TITLE: 4-Acetylbutyric 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 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 10 V

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

PK$SPLASH: splash10-004i-0900000000-520768ea37d3f03e5725
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.900 1029704.0 4
  59.100 9920802.0 39
  68.700 69307.0 1
  71.200 2559408.5 10
  83.100 69307.0 1
  85.100 11603972.0 46
  111.200 3940598.0 16
  127.400 49505.0 1
  128.500 14193083.5 56
  129.000 253520055.5 999
  147.400 34653.5 1
//

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