ACCESSION: MSBNK-Antwerp_Univ-METOX_N105022_E2CE
RECORD_TITLE: Trimyristin; LC-ESI-QTOF; MS2; CE: 10eV; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1331
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.325 min
AC$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$FOCUSED_ION: BASE_PEAK 647.4608
MS$FOCUSED_ION: PRECURSOR_M/Z 740.6763
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 83835
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$SPLASH: splash10-0002-0000900100-c747088e87036cd880e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0854 C5H11+ 1 71.0855 -1.63
  81.0712 C6H9+ 1 81.0699 16.17
  85.0662 C5H9O+ 1 85.0648 16.4
  95.0856 C7H11+ 1 95.0855 1.02
  111.1158 C8H15+ 1 111.1168 -9.27
  137.1332 C10H17+ 1 137.1325 4.93
  166.1581 C11H20N+ 2 166.159 -5.38
  211.2041 C14H27O+ 2 211.2056 -7.41
  228.2296 C11H32O4+ 2 228.2295 0.58
  422.3934 C31H50+ 4 422.3907 6.31
  495.4416 C31H59O4+ 3 495.4408 1.56
  496.4451 C31H60O4+ 4 496.4486 -7.05
  740.6783 C45H90NO6+ 1 740.6763 2.81
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  71.0854 39 2
  81.0712 68.3 4
  85.0662 112.2 7
  95.0856 173.7 11
  111.1158 87.3 5
  137.1332 153.8 10
  166.1581 57.1 3
  211.2041 155.8 10
  228.2296 104.7 7
  422.3934 75.9 5
  495.4416 14792.5 999
  496.4451 2330.6 157
  740.6783 2813.1 189
//