ACCESSION: MSBNK-Antwerp_Univ-METOX_N106533_D0B8
RECORD_TITLE: 1-octadecenoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+CH3COO]-
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1622
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.164 min
AC$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 415.3065
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20390
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$SPLASH: splash10-0a4l-0196000000-2509e299d6446398d353
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.1526 H22O4- 1 86.1524 3.04
  116.063 C9H8- 1 116.0631 -0.91
  132.995 C7HO3- 1 132.9931 14.41
  194.1482 C9H22O4- 1 194.1524 -21.58
  209.0796 C11H13O4- 1 209.0819 -11.32
  220.2074 C12H28O3- 1 220.2044 13.6
  227.1469 C16H19O- 2 227.1441 12.19
  255.2318 C16H31O2- 1 255.233 -4.5
  260.1572 C20H20- 2 260.157 0.58
  305.1391 C17H21O5- 1 305.1394 -1.04
  332.981 C21HO5- 1 332.9829 -5.76
  340.1277 C20H20O5- 1 340.1316 -11.64
  340.2079 C22H28O3- 1 340.2044 10.25
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  86.1526 25.1 109
  116.063 23.3 101
  132.995 43 186
  194.1482 24 104
  209.0796 230.1 999
  220.2074 25.4 110
  227.1469 26.5 115
  255.2318 109.3 474
  260.1572 33.1 143
  305.1391 34.2 148
  332.981 42.4 183
  340.1277 223.9 971
  340.2079 24.2 105
//