ACCESSION: MSBNK-Keio_Univ-KO001288
RECORD_TITLE: Lauric acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0002-9600000000-25d268515337ef276c60
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  37.100 29703.0 285
  45.100 64356.5 618
  74.700 94059.5 904
  79.000 39604.0 381
  93.000 39604.0 381
  95.300 103960.5 999
  97.300 34653.5 333
  98.700 19802.0 190
  125.300 39604.0 381
  161.200 74257.5 714
  163.200 39604.0 381
  179.000 34653.5 333
  181.200 44554.5 428
  199.300 89109.0 856
//