MassBank Record: KO001671



 Pelargonic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001671
RECORD_TITLE: Pelargonic acid; LC-ESI-QQ; MS2; CE:10 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 P069

CH$NAME: Pelargonate CH$NAME: Pelargonic acid CH$NAME: Nonanoate CH$NAME: Nonanoic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C9H18O2 CH$EXACT_MASS: 158.13068 CH$SMILES: CCCCCCCCC(O)=O CH$IUPAC: InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) CH$LINK: CAS 112-05-0 CH$LINK: CHEBI 29019 CH$LINK: KEGG C01601 CH$LINK: NIKKAJI J1.991G CH$LINK: PUBCHEM SID:4755
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 157 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-0900000000-2ea046a2e7b029c3cd81 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 59.000 371287.5 1 74.800 173267.5 1 85.000 14851.5 1 88.900 24752.5 1 95.300 79208.0 1 97.000 1143565.5 2 99.000 138614.0 1 102.700 9901.0 1 111.500 19802.0 1 113.100 1930695.0 3 139.100 29703.0 1 156.000 940595.0 1 157.200 645015496.5 999 174.900 603961.0 1 //