ACCESSION: MSBNK-Antwerp_Univ-METOX_N105122_02B7
RECORD_TITLE: Tripalmitin; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-617
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.635 min
AC$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$FOCUSED_ION: BASE_PEAK 256.9652
MS$FOCUSED_ION: PRECURSOR_M/Z 824.7702
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 36403
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$SPLASH: splash10-0udi-0000090000-3cc51e8129dff2cb4ea4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0848 C5H11+ 1 71.0855 -9.94
  81.0698 C6H9+ 1 81.0699 -0.79
  83.0855 C6H11+ 1 83.0855 -0.57
  95.0855 C7H11+ 1 95.0855 -0.68
  97.1017 C7H13+ 1 97.1012 5.48
  109.0995 C8H13+ 1 109.1012 -15.22
  111.116 C8H15+ 1 111.1168 -7.82
  123.1126 CH17NO5+ 1 123.1101 20.18
  239.2335 C8H33NO6+ 2 239.2302 13.77
  256.2647 C16H34NO+ 3 256.2635 4.55
  551.504 C35H67O4+ 4 551.5034 1.18
  552.507 C35H68O4+ 4 552.5112 -7.64
  562.0468 C38H10O6+ 4 562.0472 -0.65
  581.2934 C40H39NO3+ 5 581.2924 1.61
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  71.0848 135.1 19
  81.0698 50 7
  83.0855 117.1 16
  95.0855 50.9 7
  97.1017 336.6 47
  109.0995 112.6 15
  111.116 236.6 33
  123.1126 55.7 7
  239.2335 240.7 33
  256.2647 48 6
  551.504 7100.6 999
  552.507 1142.3 160
  562.0468 68.9 9
  581.2934 24.5 3
//