ACCESSION: MSBNK-Antwerp_Univ-METOX_N105426_B8BB
RECORD_TITLE: Lauric acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]-
DATE: 2022.04.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1054

CH$NAME: Lauric acid
CH$NAME: dodecanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₂H₂₄O₂
CH$EXACT_MASS: 200.1776
CH$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: KEGG C02679
CH$LINK: LIPIDMAPS LMFA01010012
CH$LINK: PUBCHEM CID:3893
CH$LINK: INCHIKEY POULHZVOKOAJMA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3756

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 89-1611
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 199.1715
MS$FOCUSED_ION: PRECURSOR_M/Z 199.1704
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7891
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1

PK$SPLASH: splash10-000t-0900000000-b3691ba6b69e44dcaf52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  181.16 C12H21O- 1 181.1598 1.32
  199.1697 C12H23O2- 1 199.1704 -3.16
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  181.16 138.5 612
  199.1697 226 999
//