ACCESSION: MSBNK-Keio_Univ-KO001673
RECORD_TITLE: Pelargonic 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 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
CH$LINK: INCHIKEY FBUKVWPVBMHYJY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3021641

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

PK$SPLASH: splash10-0a4i-6900000000-bcf3e35c2fbd86e670f0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  42.400 9901.0 6
  45.100 44554.5 25
  59.100 623763.0 347
  73.800 44554.5 25
  75.100 64356.5 36
  79.200 376238.0 209
  80.800 9901.0 6
  83.400 94059.5 52
  96.800 153465.5 85
  98.900 69307.0 39
  112.600 59406.0 33
  139.200 183168.5 102
  157.100 1797031.5 999
//