ACCESSION: MSBNK-Antwerp_Univ-METOX_N105122_D7C8
RECORD_TITLE: Tripalmitin; LC-ESI-QTOF; MS2; CE: 40eV; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-990
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.719 min
AC$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$FOCUSED_ION: BASE_PEAK 256.9651
MS$FOCUSED_ION: PRECURSOR_M/Z 824.7702
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24357
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$SPLASH: splash10-0uej-9310040000-79d751677ab75e00946f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0646 C4H8N+ 1 70.0651 -6.97
  71.0858 C5H11+ 1 71.0855 3.7
  81.07 C6H9+ 1 81.0699 1.25
  83.0858 C6H11+ 1 83.0855 2.88
  83.1084 C3H15O2+ 1 83.1067 20.51
  85.1009 C6H13+ 1 85.1012 -3.72
  95.0864 C7H11+ 1 95.0855 8.97
  109.1008 C8H13+ 1 109.1012 -3.72
  109.2225 H31NO4+ 1 109.2248 -20.77
  123.1176 C9H15+ 1 123.1168 5.9
  137.1309 C10H17+ 1 137.1325 -11.44
  193.1926 C14H25+ 2 193.1951 -13.08
  239.2405 C9H35O6+ 3 239.2428 -9.5
  240.2328 C15H30NO+ 3 240.2322 2.67
  313.2701 C19H37O3+ 2 313.2737 -11.47
  551.5044 C35H67O4+ 4 551.5034 1.9
  552.506 C35H68O4+ 4 552.5112 -9.42
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  70.0646 149.9 118
  71.0858 163.5 129
  81.07 659.6 522
  83.0858 406 321
  83.1084 25.5 20
  85.1009 648.6 513
  95.0864 968 766
  109.1008 566.8 449
  109.2225 42.1 33
  123.1176 438.2 347
  137.1309 141.4 112
  193.1926 69.5 55
  239.2405 270.4 214
  240.2328 96.7 76
  313.2701 285.1 225
  551.5044 1261 999
  552.506 410.6 325
//