ACCESSION: MSBNK-Keio_Univ-KO001287
RECORD_TITLE: Lauric 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 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 30 V

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

PK$SPLASH: splash10-0002-0900000000-0c79a7257b53685108c6
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  45.300 54455.5 3
  59.200 19802.0 1
  79.000 64356.5 3
  80.000 39604.0 2
  87.900 29703.0 1
  93.000 84158.5 4
  95.100 272277.5 13
  96.200 44554.5 2
  97.500 14851.5 1
  127.100 9901.0 1
  137.000 84158.5 4
  160.800 292079.5 14
  162.800 237624.0 11
  165.000 49505.0 2
  179.400 79208.0 4
  181.200 970298.0 46
  199.300 20876258.5 999
//