ACCESSION: MSBNK-Antwerp_Univ-METOX_N105116_CC60
RECORD_TITLE: Tripalmitin; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+
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 1051

CH$NAME: Tripalmitin
CH$NAME: 2,3-di(hexadecanoyloxy)propyl hexadecanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₅₁H₉₈O₆
CH$EXACT_MASS: 806.7363
CH$SMILES: [H]C(COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3
CH$LINK: CAS 555-44-2
CH$LINK: CHEBI 77393
CH$LINK: LIPIDMAPS LMGL03010001
CH$LINK: PUBCHEM CID:11147
CH$LINK: INCHIKEY PVNIQBQSYATKKL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10674

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 97-833
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.608 min
AC$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$FOCUSED_ION: BASE_PEAK 256.9654
MS$FOCUSED_ION: PRECURSOR_M/Z 829.7256
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 32985
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$SPLASH: splash10-004i-0000010090-2d230a3ef399b0d3dc98
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.1018 C7H13+ 1 97.1012 6.22
  107.9668 CO6+ 1 107.9689 -19.79
  267.9989 C12H5NaO6+ 3 267.9978 4.13
  551.5 C33H68NaO4+ 2 551.501 -1.76
  552.5036 C33H69NaO4+ 3 552.5088 -9.5
  573.4852 C35H66NaO4+ 2 573.4853 -0.25
  829.7258 C51H98NaO6+ 1 829.7256 0.33
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  97.1018 226.6 40
  107.9668 70.6 12
  267.9989 168 29
  551.5 65.3 11
  552.5036 49.8 8
  573.4852 680.2 121
  829.7258 5604.9 999
//