ACCESSION: MSBNK-Keio_Univ-KO001289
RECORD_TITLE: Lauric 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 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 50 V

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

PK$SPLASH: splash10-0fg2-9000000000-c2f78a8d76b7888c7eaa
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  37.300 34653.5 699
  45.100 49505.0 999
  54.500 29703.0 599
  74.400 39604.0 799
  79.100 24752.5 500
  79.300 19802.0 400
  96.800 9901.0 200
//