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MassBank Record: MSBNK-Antwerp_Univ-METOX_N106518_CC60

1-octadecenoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Antwerp_Univ-METOX_N106518_CC60
RECORD_TITLE: 1-octadecenoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-380
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.156 min
AC$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$FOCUSED_ION: BASE_PEAK 256.9647
MS$FOCUSED_ION: PRECURSOR_M/Z 379.2819
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7188
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$SPLASH: splash10-0f89-0490000000-53e0d87d3f7fb94ef358
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0321 C5H6NaO+ 2 105.0311 9.4
  151.0959 C6H15O4+ 2 151.0965 -3.69
  204.0809 C12H12O3+ 1 204.0781 13.87
  232.0752 C13H12O4+ 2 232.073 9.26
  233.0783 C11H14NaO4+ 2 233.0784 -0.35
  271.1348 C17H19O3+ 2 271.1329 7.09
  379.2744 C21H40NaO4+ 1 379.2819 -19.62
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  105.0321 266.4 480
  151.0959 230.1 415
  204.0809 242.3 437
  232.0752 553.5 999
  233.0783 93.2 168
  271.1348 61.1 110
  379.2744 55.5 100
//

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