ACCESSION: MSBNK-Antwerp_Univ-METOX_N103813_1273
RECORD_TITLE: 1,2-Dipalmitoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H2O+H]+
DATE: 2022.04.08
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-553
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.208 min
AC$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$FOCUSED_ION: BASE_PEAK 591.4978
MS$FOCUSED_ION: PRECURSOR_M/Z 551.5034
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17406
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$SPLASH: splash10-0ff1-9300030000-b2dfd14e6eadda79485b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0861 C5H11+ 1 71.0855 7.61
  81.0709 C6H9+ 1 81.0699 13.03
  83.0854 C6H11+ 1 83.0855 -1.51
  85.1016 C6H13+ 1 85.1012 4.85
  95.0861 C7H11+ 1 95.0855 6.48
  109.1016 C8H13+ 1 109.1012 3.99
  121.1016 C9H13+ 1 121.1012 3.44
  123.1147 C9H15+ 1 123.1168 -17.53
  125.1314 C9H17+ 1 125.1325 -8.26
  180.1138 C11H16O2+ 1 180.1145 -3.51
  292.2007 C18H28O3+ 1 292.2033 -9.03
  383.141 C29H19O+ 1 383.143 -5.3
  383.2703 C29H35+ 1 383.2733 -7.92
  469.3256 C30H45O4+ 1 469.3312 -12.11
  551.5048 C35H67O4+ 1 551.5034 2.56
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  71.0861 322.2 376
  81.0709 554.4 648
  83.0854 159.1 186
  85.1016 265.8 310
  95.0861 853.8 998
  109.1016 296.7 347
  121.1016 122.1 142
  123.1147 262.1 306
  125.1314 88 102
  180.1138 161.4 188
  292.2007 200.6 234
  383.141 31.1 36
  383.2703 109.2 127
  469.3256 84.5 98
  551.5048 854.1 999
//