MassBank Record: MSBNK-Keio_Univ-KO000158
ACCESSION: MSBNK-Keio_Univ-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
//