ACCESSION: MSBNK-Antwerp_Univ-METOX_N107027_B8BB
RECORD_TITLE: 12-Hydroxy 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1660
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.146 min
AC$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$FOCUSED_ION: BASE_PEAK 357.1907
MS$FOCUSED_ION: PRECURSOR_M/Z 215.1653
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25499
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$SPLASH: splash10-014i-0690000000-c5e62b602964bc2be9a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0511 C5H7O- 1 83.0502 9.79
  167.1429 C11H19O- 1 167.1441 -7.3
  169.1609 C11H21O- 1 169.1598 6.86
  197.1593 C12H21O2- 1 197.1547 23.55
  215.1651 C12H23O3- 1 215.1653 -0.57
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  83.0511 27.6 16
  167.1429 147.9 85
  169.1609 1149 667
  197.1593 17 9
  215.1651 1719.8 999
//