MassBank Record: KO001675

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Pelargonic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001675
RECORD_TITLE: Pelargonic 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 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: COMPTOX DTXSID3021641
CH$LINK: INCHIKEY FBUKVWPVBMHYJY-UHFFFAOYSA-N
CH$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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 157
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9000000000-c052a9b360e11f6a6eb9
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  59.2 123762.0 431.0
  79.1 287129.0 999.0
//