MassBank Record: KO001181



 Isobutyric acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001181
RECORD_TITLE: Isobutyric 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 I012

CH$NAME: Isobutyrate CH$NAME: Isobutanoate CH$NAME: 2-Methylpropanoate CH$NAME: Isobutyric acid CH$NAME: 2-Methylpropanoic acid CH$NAME: Dimethylacetic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C4H8O2 CH$EXACT_MASS: 88.05243 CH$SMILES: CC(C)C(O)=O CH$IUPAC: InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6) CH$LINK: CAS 79-31-2 CH$LINK: CHEBI 16135 CH$LINK: CHEMPDB ISB CH$LINK: KEGG C02632 CH$LINK: NIKKAJI J3.840G CH$LINK: PUBCHEM SID:5612
AC$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$SPLASH: splash10-000i-9000000000-3b1bc720943b7b4b9b7b PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 41.100 14851.5 4 43.100 54455.5 16 87.300 3311884.5 999 //