MassBank Record: KO001995



 Pentanoic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001995
RECORD_TITLE: Pentanoic 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 V002

CH$NAME: Pentanoate CH$NAME: Valeric acid CH$NAME: Pentanoic acid CH$NAME: Valerate CH$NAME: n-Pentanoate CH$NAME: n-Valeric acid CH$NAME: Valerianic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C5H10O2 CH$EXACT_MASS: 102.06808 CH$SMILES: CCCCC(O)=O CH$IUPAC: InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) CH$LINK: CAS 109-52-4 CH$LINK: CHEBI 17418 CH$LINK: CHEMPDB PEI CH$LINK: KEGG C00803 CH$LINK: NIKKAJI J1.504K CH$LINK: PUBCHEM SID:4061
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 101 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-9000000000-e212c5cbe08c4eb40b95 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 57.800 14851.5 999 //