MassBank Record: MSBNK-Keio_Univ-KO000160
ACCESSION: MSBNK-Keio_Univ-KO000160
RECORD_TITLE: 4-Acetylbutyric acid; LC-ESI-QQ; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 129
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-052f-9000000000-bf308fbf4fda71621cbb
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
41.100 2519804.5 999
57.300 2415844.0 958
58.900 79208.0 31
//
system version 2.2.6-SNAPSHOT