MassBank Record: KO000436



 Octanoic 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: KO000436
RECORD_TITLE: Octanoic 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 C037

CH$NAME: Octanoate CH$NAME: Octylic acid CH$NAME: Caprylic acid CH$NAME: Octanoic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C8H16O2 CH$EXACT_MASS: 144.11503 CH$SMILES: CCCCCCCC(O)=O CH$IUPAC: InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) CH$LINK: CAS 124-07-2 CH$LINK: CHEBI 28837 CH$LINK: CHEMPDB OCA CH$LINK: KEGG C06423 CH$LINK: NIKKAJI J2.013C CH$LINK: PUBCHEM SID:8658
AC$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$FOCUSED_ION: PRECURSOR_M/Z 143 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-1900000000-bbde8564b4e5543a636a PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 83.000 9901.0 182 124.900 19802.0 363 143.300 54455.5 999 //