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MassBank Record: MSBNK-Antwerp_Univ-METOX_N103831_D0B8

1,2-Dipalmitoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+CH3COO]-

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

ACCESSION: MSBNK-Antwerp_Univ-METOX_N103831_D0B8
RECORD_TITLE: 1,2-Dipalmitoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1588
AC$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$FOCUSED_ION: BASE_PEAK 223.0293
MS$FOCUSED_ION: PRECURSOR_M/Z 627.5205
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11846
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$SPLASH: splash10-0pk9-1193110000-68d2991165cae7046f15
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.2308 C2H30O- 1 70.2302 8.24
  87.493 C2H63- 1 87.4935 -6.09
  102.1989 C5H26O- 1 102.1989 -0.46
  208.9747 C8HO7- 1 208.9728 8.99
  224.0252 C17H4O- 1 224.0268 -7.2
  244.9893 C15HO4- 1 244.988 5.21
  276.1695 C17H24O3- 1 276.1731 -12.97
  277.3569 C11H49O6- 1 277.3535 12.5
  295.3111 C13H43O6- 1 295.3065 15.68
  303.0479 C22H7O2- 2 303.0452 9.03
  321.0953 C16H17O7- 2 321.098 -8.36
  341.3475 C15H49O7- 2 341.3484 -2.48
  379.1231 C22H19O6- 1 379.1187 11.69
  499.1619 C33H23O5- 2 499.1551 13.63
  541.2728 C34H37O6- 1 541.2596 24.46
  585.2784 C36H41O7- 1 585.2858 -12.58
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  70.2308 35.4 146
  87.493 28.8 119
  102.1989 89.6 371
  208.9747 241.2 999
  224.0252 50.9 211
  244.9893 44.1 182
  276.1695 81.8 338
  277.3569 21.6 89
  295.3111 50.1 207
  303.0479 51.5 213
  321.0953 76 314
  341.3475 36 149
  379.1231 44.4 183
  499.1619 63.6 263
  541.2728 42.7 176
  585.2784 23.2 96
//

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