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MassBank Record: MSBNK-Antwerp_Univ-METOX_N103831_3B51

1,2-Dipalmitoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+CH3COO]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Antwerp_Univ-METOX_N103831_3B51
RECORD_TITLE: 1,2-Dipalmitoyl-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 93-1591
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.191 min
AC$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$FOCUSED_ION: BASE_PEAK 223.0284
MS$FOCUSED_ION: PRECURSOR_M/Z 627.5205
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8827
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$SPLASH: splash10-0w94-0434490000-ee6613de207663a090b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  190.5334 C6H70O3- 1 190.533 1.92
  223.058 C18H7- 2 223.0553 12.12
  224.0271 C17H4O- 2 224.0268 1.47
  395.5543 C27H71- 1 395.5561 -4.72
  424.1781 C32H24O- 2 424.1833 -12.28
  451.2158 C27H31O6- 2 451.2126 6.96
  461.373 C33H49O- 2 461.3789 -12.81
  494.0288 C34H6O5- 1 494.0221 13.65
  502.0913 C34H14O5- 1 502.0847 13.16
  551.5158 C32H71O6- 2 551.5256 -17.73
  564.5135 C36H68O4- 1 564.5123 2.14
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  190.5334 107.8 878
  223.058 31.2 254
  224.0271 74.3 605
  395.5543 122.5 999
  424.1781 37.8 308
  451.2158 25.2 205
  461.373 21 171
  494.0288 31.3 254
  502.0913 84.3 687
  551.5158 42.2 344
  564.5135 111.9 911
//

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