ACCESSION: MSBNK-Keio_Univ-KO001672
RECORD_TITLE: Pelargonic 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 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 20 V

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

PK$SPLASH: splash10-0a4i-0900000000-1efff6d47779ec04f434
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  59.100 693070.0 4
  73.700 29703.0 1
  74.300 49505.0 1
  75.200 173267.5 1
  79.000 143564.5 1
  83.000 212871.5 1
  88.800 44554.5 1
  95.000 19802.0 1
  96.900 841585.0 5
  98.900 242574.5 1
  110.800 89109.0 1
  113.100 801981.0 5
  115.100 14851.5 1
  139.100 668317.5 4
  155.100 29703.0 1
  156.000 118812.0 1
  157.100 176217998.0 999
  175.400 133663.5 1
//