ACCESSION: MSBNK-Antwerp_Univ-METOX_N106518_2347
RECORD_TITLE: 1-octadecenoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+
DATE: 2022.04.07
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 104-233
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.184 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 388.3949
MS$FOCUSED_ION: PRECURSOR_M/Z 379.2819
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5701
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$SPLASH: splash10-003r-0390000000-fa5bebdf91f8436dc5ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  176.0644 C14H8+ 1 176.0621 13.44
  177.0706 C14H9+ 2 177.0699 4.11
  178.0735 C12H11Na+ 2 178.0753 -10.28
  203.0711 C12H11O3+ 2 203.0703 4.25
  204.0787 C12H12O3+ 2 204.0781 3.2
  232.0768 C13H12O4+ 1 232.073 16.2
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  176.0644 143.1 239
  177.0706 33.9 56
  178.0735 172.7 289
  203.0711 40.2 67
  204.0787 174.3 292
  232.0768 596.1 999
//