MassBank Record: KO000428



 1-Hexanoic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000428
RECORD_TITLE: 1-Hexanoic 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 C035

CH$NAME: Hexanoate CH$NAME: n-Caproic acid CH$NAME: Hexylic acid CH$NAME: Hexanoic acid CH$NAME: 1-Hexanoic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C6H12O2 CH$EXACT_MASS: 116.08373 CH$SMILES: CCCCCC(O)=O CH$IUPAC: InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) CH$LINK: CAS 142-62-1 CH$LINK: CHEBI 30776 CH$LINK: KEGG C01585 CH$LINK: NIKKAJI J2.546A CH$LINK: PUBCHEM SID:4740
AC$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$FOCUSED_ION: PRECURSOR_M/Z 115 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-5900000000-52b3e7f8b01498621772 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 43.400 44554.5 200 71.000 29703.0 133 95.000 9901.0 44 96.800 59406.0 266 115.400 222772.5 999 //