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MassBank Record: MSBNK-Antwerp_Univ-METOX_N103822_E2CE

1,2-Dipalmitoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+NH4]+

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

ACCESSION: MSBNK-Antwerp_Univ-METOX_N103822_E2CE
RECORD_TITLE: 1,2-Dipalmitoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-588
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.240 min
AC$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$FOCUSED_ION: BASE_PEAK 591.4972
MS$FOCUSED_ION: PRECURSOR_M/Z 586.5405
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 77696
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$SPLASH: splash10-0ik9-0009050000-a37dd09754a57c6e0f6a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0863 C5H11+ 1 71.0855 10.88
  89.0594 C4H9O2+ 1 89.0597 -3.57
  95.0845 C7H11+ 1 95.0855 -11.02
  117.0562 C8H7N+ 2 117.0573 -9.41
  139.1458 C10H19+ 1 139.1481 -16.79
  239.2395 C16H31O+ 1 239.2369 10.52
  257.2435 C16H33O2+ 1 257.2475 -15.56
  313.2737 C19H37O3+ 2 313.2737 -0.09
  314.2778 C19H38O3+ 2 314.2815 -11.99
  314.5591 C19H72N+ 1 314.5659 -21.7
  358.2821 C24H38O2+ 2 358.2866 -12.66
  360.3214 C21H44O4+ 2 360.3234 -5.61
  407.1715 C24H25NO5+ 4 407.1727 -3.03
  551.5044 C35H67O4+ 2 551.5034 1.76
  552.5073 C35H68O4+ 2 552.5112 -7.11
  586.5329 C35H72NO5+ 1 586.5405 -12.96
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  71.0863 81.8 7
  89.0594 104.7 9
  95.0845 206.4 18
  117.0562 81.8 7
  139.1458 135.2 12
  239.2395 57.8 5
  257.2435 114.5 10
  313.2737 11123.7 999
  314.2778 1151.5 103
  314.5591 100.3 9
  358.2821 43.4 3
  360.3214 105.9 9
  407.1715 35 3
  551.5044 6537.8 587
  552.5073 1224.8 109
  586.5329 42 3
//

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