ACCESSION: MSBNK-Antwerp_Univ-METOX_N106554_5C2A
RECORD_TITLE: 1-octadecenoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+HCOOH-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 1065

CH$NAME: 1-octadecenoyl-rac-glycerol
CH$NAME: Glyceryl monooleate
CH$NAME: 2,3-dihydroxypropyl (Z)-octadec-9-enoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₁H₄₀O₄
CH$EXACT_MASS: 356.2927
CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O
CH$IUPAC: InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-
CH$LINK: CAS 111-03-5
CH$LINK: CHEBI 75342
CH$LINK: LIPIDMAPS LMGL01010005
CH$LINK: PUBCHEM CID:5283468
CH$LINK: INCHIKEY RZRNAYUHWVFMIP-KTKRTIGZSA-N
CH$LINK: CHEMSPIDER 4446588

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 85-1624
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.145 min
AC$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$FOCUSED_ION: BASE_PEAK 980.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 401.2909
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20421
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$SPLASH: splash10-0006-0900000000-d60e125635734c7ac17a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  85.016 H5O5- 1 85.0142 20.89
  117.0339 C8H5O- 1 117.0346 -5.74
  154.0479 C4H10O6- 1 154.0483 -2.61
  160.0328 C13H4- 1 160.0318 6.22
  160.0708 C7H12O4- 1 160.0741 -20.85
  164.0817 C10H12O2- 1 164.0843 -15.7
  164.118 C11H16O- 1 164.1207 -16.45
  179.055 C6H11O6- 1 179.0561 -5.97
  194.0828 C7H14O6- 1 194.0796 16.35
  195.0824 C14H11O- 1 195.0815 4.44
  227.1401 C16H19O- 1 227.1441 -17.72
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  85.016 18.6 7
  117.0339 173.9 69
  154.0479 167.7 67
  160.0328 131.2 52
  160.0708 19.3 7
  164.0817 103.6 41
  164.118 91.5 36
  179.055 69.6 27
  194.0828 2487 999
  195.0824 304.3 122
  227.1401 56 22
//