ACCESSION: MSBNK-Antwerp_Univ-METOX_N103823_D7C8
RECORD_TITLE: 1,2-Dipalmitoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+NH4]+
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1055
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.212 min
AC$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$FOCUSED_ION: BASE_PEAK 591.4977
MS$FOCUSED_ION: PRECURSOR_M/Z 586.5405
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 29700
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$SPLASH: splash10-01xa-9111000000-8d9a9c86a498214aa4c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0858 C5H11+ 1 71.0855 3.65
  81.0701 C6H9+ 1 81.0699 2.52
  83.0848 C6H11+ 1 83.0855 -9.24
  85.0642 C5H9O+ 1 85.0648 -7.45
  85.1022 C6H13+ 1 85.1012 12.42
  87.0446 C4H7O2+ 1 87.0441 5.92
  89.0591 C4H9O2+ 1 89.0597 -7.15
  95.0851 C7H11+ 1 95.0855 -4.93
  97.1007 C7H13+ 1 97.1012 -5.25
  99.0822 C6H11O+ 1 99.0804 17.37
  109.1013 C8H13+ 1 109.1012 1.37
  123.1161 C9H15+ 1 123.1168 -5.65
  221.1583 C10H23NO4+ 2 221.1622 -17.36
  221.1902 C15H25O+ 1 221.19 0.77
  256.2599 C13H36O4+ 2 256.2608 -3.63
  257.2484 C16H33O2+ 1 257.2475 3.42
  313.2748 C19H37O3+ 3 313.2737 3.59
  418.2473 C28H34O3+ 3 418.2502 -7.02
  485.2658 C32H37O4+ 3 485.2686 -5.93
  551.4968 C34H65NO4+ 2 551.4908 10.86
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  71.0858 1155.8 752
  81.0701 1215.2 790
  83.0848 475.2 309
  85.0642 66.2 43
  85.1022 466.8 303
  87.0446 74.3 48
  89.0591 476.7 310
  95.0851 1535 999
  97.1007 133.4 86
  99.0822 125.8 81
  109.1013 538.8 350
  123.1161 217.1 141
  221.1583 265.4 172
  221.1902 37 24
  256.2599 62.5 40
  257.2484 295.1 192
  313.2748 1263.4 822
  418.2473 42.4 27
  485.2658 51.4 33
  551.4968 31.2 20
//