ACCESSION: MSBNK-Antwerp_Univ-METOX_N106418_2347
RECORD_TITLE: 1-octadecanoyl-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 1064

CH$NAME: 1-octadecanoyl-rac-glycerol
CH$NAME: Glyceryl monostearate
CH$NAME: 2,3-dihydroxypropyl octadecanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₁H₄₂O₄
CH$EXACT_MASS: 358.3083
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
CH$IUPAC: InChI=1S/C21H42O4/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/h20,22-23H,2-19H2,1H3
CH$LINK: CAS 123-94-4
CH$LINK: CHEBI 75555
CH$LINK: KEGG D01947
CH$LINK: LIPIDMAPS LMGL01010003
CH$LINK: PUBCHEM CID:24699
CH$LINK: INCHIKEY VBICKXHEKHSIBG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 23095

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 91-383
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.213 min
AC$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 381.2975
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1439
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$SPLASH: splash10-001l-5900000000-4d061ca1f7bcdfacf49e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0548 C7H7+ 1 91.0542 5.87
  130.0289 C5H6O4+ 1 130.0261 21.73
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  91.0548 85.2 596
  130.0289 142.7 999
//