ACCESSION: MSBNK-Antwerp_Univ-METOX_N106432_D0B8
RECORD_TITLE: 1-octadecanoyl-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1677
AC$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 417.3222
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15351
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$SPLASH: splash10-017l-0943000000-23e4aa6f994b1c1ee571
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.12 C5H16O- 1 92.1207 -7.4
  117.0362 C8H5O- 1 117.0346 13.6
  133.0083 C11H- 1 133.0084 -0.85
  193.1822 C10H25O3- 1 193.1809 6.8
  256.2981 C14H40O3- 1 256.2983 -0.87
  259.9947 C19O2- 1 259.9904 16.62
  265.2058 C13H29O5- 1 265.202 14.29
  273.1502 C17H21O3- 1 273.1496 2.09
  293.1775 C17H25O4- 1 293.1758 5.52
  375.179 C21H27O6- 1 375.1813 -6.05
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  92.12 21.6 125
  117.0362 171.5 999
  133.0083 150.3 875
  193.1822 56.7 330
  256.2981 21.6 125
  259.9947 23.8 138
  265.2058 52.2 304
  273.1502 39.1 227
  293.1775 46 267
  375.179 144.3 840
//