ACCESSION: MSBNK-Keio_Univ-KO001286
RECORD_TITLE: Lauric 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 L013

CH$NAME: Laurate
CH$NAME: Dodecanoic acid
CH$NAME: Lauric acid
CH$NAME: Dodecylcarboxylate
CH$NAME: Dodecanoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₄O₂
CH$EXACT_MASS: 200.17763
CH$SMILES: CCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)
CH$LINK: CAS 143-07-7
CH$LINK: CHEBI 30805
CH$LINK: CHEMPDB DAO
CH$LINK: KEGG C02679
CH$LINK: NIKKAJI J2.548H
CH$LINK: PUBCHEM SID:5649
CH$LINK: INCHIKEY POULHZVOKOAJMA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5021590

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$FOCUSED_ION: PRECURSOR_M/Z 199
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0900000000-4bb88d3b1d2b7ac88152
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  79.200 84158.5 1
  95.100 311881.5 1
  96.800 39604.0 1
  117.000 74257.5 1
  130.500 29703.0 1
  137.000 103960.5 1
  139.100 89109.0 1
  161.000 321782.5 1
  163.400 277228.0 1
  165.100 54455.5 1
  165.400 24752.5 1
  181.300 955446.5 2
  199.400 546787675.5 999
  217.500 99010.0 1
//