ACCESSION: MSBNK-Antwerp_Univ-METOX_N106431_187B
RECORD_TITLE: 1-octadecanoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 40eV; 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 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 75-1696
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.168 min
AC$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 417.3222
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12603
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$SPLASH: splash10-052b-0960000000-22f1a558c874b5bcc04d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0645 C4H10O3- 1 106.0635 8.99
  195.0806 C14H11O- 1 195.0815 -4.87
  247.1942 C13H27O4- 1 247.1915 11.16
  255.2125 C19H27- 2 255.2118 2.61
  289.0573 C18H9O4- 1 289.0506 22.99
  290.0607 C18H10O4- 1 290.0585 7.84
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  106.0645 91.7 547
  195.0806 167.2 999
  247.1942 15.2 90
  255.2125 36.3 216
  289.0573 81.1 484
  290.0607 55.6 331
//