ACCESSION: MSBNK-Antwerp_Univ-METOX_N106533_3B51
RECORD_TITLE: 1-octadecenoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1686
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.170 min
AC$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 21724
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$SPLASH: splash10-0i6r-0961000000-4a25d8ad5f6c115aec38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  100.0026 H4O6- 1 100.0013 12.81
  100.0391 CH8O5- 1 100.0377 14.14
  117.0369 C8H5O- 1 117.0346 19.96
  139.1332 C6H19O3- 1 139.134 -5.58
  158.175 C3H26O6- 1 158.1735 9.86
  164.2745 C8H36O2- 1 164.2721 14.57
  166.0389 C12H6O- 1 166.0424 -21.21
  207.138 C13H19O2- 1 207.1391 -4.97
  213.1648 C16H21- 1 213.1649 -0.17
  220.9882 C13HO4- 1 220.988 0.91
  251.0101 C18H3O2- 1 251.0139 -15.12
  266.0354 C19H6O2- 1 266.0373 -7.39
  271.1604 C14H23O5- 1 271.1551 19.41
  274.0985 C19H14O2- 1 274.0999 -5.09
  278.0892 C18H14O3- 1 278.0948 -20.3
  334.2157 C20H30O4- 1 334.215 2.34
  346.1568 C23H22O3- 1 346.1574 -1.89
  372.2348 C23H32O4- 1 372.2306 11.24
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  100.0026 183.5 999
  100.0391 22.2 121
  117.0369 141.9 772
  139.1332 15.1 82
  158.175 23.1 125
  164.2745 64.7 352
  166.0389 42.7 232
  207.138 42.1 229
  213.1648 36.7 199
  220.9882 20.7 112
  251.0101 19.8 108
  266.0354 25.1 136
  271.1604 17 92
  274.0985 154.2 839
  278.0892 42 228
  334.2157 48.4 263
  346.1568 30.8 167
  372.2348 16.1 87
//