ACCESSION: MSBNK-Antwerp_Univ-METOX_N103816_CC60
RECORD_TITLE: 1,2-Dipalmitoyl-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 1038

CH$NAME: 1,2-Dipalmitoyl-rac-glycerol
CH$NAME: 1,2-Dipalmitoyl-sn-glycerol
CH$NAME: [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₃₅H₆₈O₅
CH$EXACT_MASS: 568.5067
CH$SMILES: [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1
CH$LINK: CAS 30334-71-5
CH$LINK: CHEBI 82929
CH$LINK: LIPIDMAPS LMGL02010009
CH$LINK: PUBCHEM CID:644078
CH$LINK: INCHIKEY JEJLGIQLPYYGEE-XIFFEERXSA-N
CH$LINK: CHEMSPIDER 559127

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-594
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.151 min
AC$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$FOCUSED_ION: BASE_PEAK 591.4981
MS$FOCUSED_ION: PRECURSOR_M/Z 591.4959
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 141036
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$SPLASH: splash10-0006-0000090000-59bf933ca8db12f562e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0854 C5H11+ 1 71.0855 -2.48
  83.0828 C4H12Na+ 1 83.0831 -3.36
  85.0992 C4H14Na+ 2 85.0988 5.32
  97.1014 C7H13+ 1 97.1012 2.64
  109.1015 C8H13+ 2 109.1012 2.68
  123.1167 C9H15+ 2 123.1168 -1.39
  279.2331 C18H31O2+ 2 279.2319 4.55
  280.2326 C16H33NaO2+ 1 280.2373 -16.82
  313.274 C19H37O3+ 2 313.2737 0.95
  314.2741 C17H39NaO3+ 2 314.2791 -15.96
  335.2541 C19H36NaO3+ 2 335.2557 -4.75
  336.341 C23H44O+ 2 336.3387 7
  364.227 C21H32O5+ 2 364.2244 6.95
  488.4039 C35H52O+ 2 488.4013 5.45
  535.157 C34H24NaO5+ 1 535.1516 10.06
  591.497 C35H68NaO5+ 1 591.4959 1.88
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  71.0854 118.4 4
  83.0828 140.4 4
  85.0992 89.6 3
  97.1014 145.4 4
  109.1015 90.4 3
  123.1167 118.8 4
  279.2331 59.7 2
  280.2326 51.2 1
  313.274 564.9 19
  314.2741 185 6
  335.2541 305.2 10
  336.341 36.2 1
  364.227 180.9 6
  488.4039 137.8 4
  535.157 73.8 2
  591.497 29191.8 999
//