ACCESSION: MSBNK-Antwerp_Univ-METOX_N103831_187B
RECORD_TITLE: 1,2-Dipalmitoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 40eV; 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 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1641
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.186 min
AC$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$FOCUSED_ION: BASE_PEAK 223.0291
MS$FOCUSED_ION: PRECURSOR_M/Z 627.5205
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9150
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$SPLASH: splash10-03dj-0359710000-5a5dca510f47e074f39b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0591 C6H9O2- 1 113.0608 -15.06
  125.3054 C3H41O3- 1 125.3061 -5.38
  234.4537 C5H62O7- 1 234.4501 15.55
  248.083 C17H12O2- 1 248.0843 -5.04
  314.0066 C22H2O3- 1 314.0009 17.89
  314.0478 C16H10O7- 1 314.0432 14.67
  329.504 C22H65- 1 329.5092 -15.61
  390.4305 C21H58O5- 2 390.429 3.89
  400.0779 C27H12O4- 1 400.0741 9.46
  446.3841 C29H50O3- 2 446.3765 16.97
  473.0466 C32H9O5- 1 473.0455 2.27
  496.9943 C36HO4- 1 496.988 12.63
  520.5161 C35H68O2- 2 520.5225 -12.26
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  113.0591 59.9 396
  125.3054 23 152
  234.4537 40.5 267
  248.083 96.1 635
  314.0066 151 999
  314.0478 22 145
  329.504 18.9 125
  390.4305 50.7 335
  400.0779 54.9 363
  446.3841 85.9 568
  473.0466 28.9 191
  496.9943 24.7 163
  520.5161 30 198
//