ACCESSION: MSBNK-Antwerp_Univ-METOX_N107026_9CB7
RECORD_TITLE: 12-Hydroxy lauric acid; LC-ESI-QTOF; MS2; CE: 10eV; 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 1070

CH$NAME: 12-Hydroxy lauric acid
CH$NAME: 12-hydroxydodecanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₂H₂₄O₃
CH$EXACT_MASS: 216.1725
CH$SMILES: OCCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)
CH$LINK: CAS 505-95-3
CH$LINK: CHEBI 39567
CH$LINK: KEGG C08317
CH$LINK: LIPIDMAPS LMFA01050039
CH$LINK: PUBCHEM CID:79034
CH$LINK: INCHIKEY ZDHCZVWCTKTBRY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 71366

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1677
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.166 min
AC$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$FOCUSED_ION: BASE_PEAK 357.1896
MS$FOCUSED_ION: PRECURSOR_M/Z 215.1653
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 190164
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$SPLASH: splash10-014i-0090000000-8954780bcd3b6018d02d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  169.1591 C11H21O- 1 169.1598 -3.92
  195.1361 C12H19O2- 1 195.1391 -15.14
  197.1557 C12H21O2- 1 197.1547 5.02
  213.1489 C12H21O3- 1 213.1496 -3.26
  215.1656 C12H23O3- 1 215.1653 1.36
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  169.1591 1474.1 48
  195.1361 157.1 5
  197.1557 438.3 14
  213.1489 526.1 17
  215.1656 30619.6 999
//