ACCESSION: MSBNK-Antwerp_Univ-METOX_N105017_CC60
RECORD_TITLE: Trimyristin; 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 1050

CH$NAME: Trimyristin
CH$NAME: 2,3-di(tetradecanoyloxy)propyl tetradecanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₄₅H₈₆O₆
CH$EXACT_MASS: 722.6424
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3
CH$LINK: CAS 555-45-3
CH$LINK: CHEBI 77391
CH$LINK: LIPIDMAPS LMGL03012616
CH$LINK: PUBCHEM CID:11148
CH$LINK: INCHIKEY DUXYWXYOBMKGIN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10675

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 85-766
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.323 min
AC$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$FOCUSED_ION: BASE_PEAK 647.4606
MS$FOCUSED_ION: PRECURSOR_M/Z 745.6317
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 62426
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$SPLASH: splash10-0002-0000110900-a7e3debccd301e97d029
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  85.0643 C5H9O+ 2 85.0648 -6.25
  85.1014 C6H13+ 1 85.1012 3.1
  109.1003 C8H13+ 2 109.1012 -8.41
  127.1523 H24NaO5+ 2 127.1516 5.81
  211.2079 C5H32NaO6+ 4 211.2091 -5.77
  326.962 C20NaO4+ 1 326.9689 -21.01
  478.2142 C32H30O4+ 2 478.2139 0.62
  495.442 C31H59O4+ 3 495.4408 2.36
  496.4442 C29H61NaO4+ 2 496.4462 -4.09
  517.423 C31H58NaO4+ 2 517.4227 0.49
  518.4284 C31H59NaO4+ 2 518.4306 -4.24
  686.1666 C45H27NaO6+ 1 686.17 -4.91
  745.632 C45H86NaO6+ 1 745.6317 0.47
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  85.0643 33 3
  85.1014 263.2 26
  109.1003 59.7 6
  127.1523 51.2 5
  211.2079 113.5 11
  326.962 112.2 11
  478.2142 58.4 5
  495.442 1214.7 123
  496.4442 128.8 13
  517.423 1008.2 102
  518.4284 141.8 14
  686.1666 58.8 5
  745.632 9795.4 999
//