ACCESSION: MSBNK-Antwerp_Univ-METOX_N105116_2347
RECORD_TITLE: Tripalmitin; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-831
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.606 min
AC$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$FOCUSED_ION: BASE_PEAK 256.9658
MS$FOCUSED_ION: PRECURSOR_M/Z 829.7256
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16128
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$SPLASH: splash10-0ufr-6100090030-c1daf35406bd6599c6d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.086 C5H11+ 1 71.0855 6.53
  81.0692 C6H9+ 2 81.0699 -8.53
  82.0745 C4H11Na+ 1 82.0753 -10.12
  83.0865 C6H11+ 1 83.0855 11.32
  85.1021 C6H13+ 1 85.1012 10.98
  95.0854 C7H11+ 2 95.0855 -1.34
  96.0894 C5H13Na+ 1 96.0909 -16.37
  111.1176 C8H15+ 1 111.1168 6.98
  358.9543 C20NaO6+ 1 358.9587 -12.41
  543.0833 C34H16NaO6+ 4 543.0839 -1.12
  551.5022 C35H67O4+ 2 551.5034 -2.09
  552.4987 C38H64O2+ 4 552.4901 15.62
  573.4863 C35H66NaO4+ 3 573.4853 1.7
  574.4928 C35H67NaO4+ 2 574.4932 -0.55
  829.7243 C51H98NaO6+ 1 829.7256 -1.5
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  71.086 60.2 56
  81.0692 317.6 300
  82.0745 140.4 133
  83.0865 65.8 62
  85.1021 355.9 337
  95.0854 495.5 469
  96.0894 31.5 29
  111.1176 339.4 321
  358.9543 120.6 114
  543.0833 34.2 32
  551.5022 1054.5 999
  552.4987 267.8 253
  573.4863 493.9 467
  574.4928 44.3 41
  829.7243 751.1 711
//