ACCESSION: MSBNK-Antwerp_Univ-METOX_N106432_3B51
RECORD_TITLE: 1-octadecanoyl-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1690
AC$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 417.3222
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25686
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$SPLASH: splash10-066r-1946000000-a7760524bde9b77153d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0476 H9O5- 1 89.0455 22.85
  111.9825 C4O4- 1 111.9802 20.56
  115.0744 C6H11O2- 1 115.0765 -17.54
  118.3104 CH42O4- 1 118.3089 12.83
  128.3282 C3H44O3- 1 128.3296 -10.54
  141.0741 C4H13O5- 2 141.0768 -19.72
  194.2019 C14H26- 1 194.204 -10.93
  216.0096 C11H4O5- 1 216.0064 14.88
  221.2692 C10H37O4- 1 221.2697 -2.56
  269.0149 C14H5O6- 1 269.0092 21.15
  289.0865 C19H13O3- 1 289.087 -1.7
  299.1361 C18H19O4- 1 299.1289 23.96
  319.0947 C20H15O4- 1 319.0976 -9.16
  355.1865 C22H27O4- 1 355.1915 -13.99
  357.1742 C21H25O5- 1 357.1707 9.74
  370.1789 C22H26O5- 1 370.1786 0.93
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  89.0476 59 487
  111.9825 59.4 490
  115.0744 121 999
  118.3104 26.1 215
  128.3282 44 363
  141.0741 35 289
  194.2019 24.2 200
  216.0096 23.8 196
  221.2692 23.8 196
  269.0149 58.3 481
  289.0865 20 165
  299.1361 40 330
  319.0947 32.2 265
  355.1865 118.5 978
  357.1742 33.1 273
  370.1789 46.1 380
//