ACCESSION: MSBNK-Antwerp_Univ-METOX_N105021_02B7
RECORD_TITLE: Trimyristin; 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 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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1312
AC$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 740.6763
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 66089
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$SPLASH: splash10-0002-0000900000-02b58511b4a2ca64194c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0854 C5H11+ 1 71.0855 -1.96
  83.0856 C6H11+ 1 83.0855 0.32
  85.101 C6H13+ 1 85.1012 -2.09
  95.0854 C7H11+ 1 95.0855 -1.1
  97.1006 C7H13+ 1 97.1012 -5.77
  109.1022 C8H13+ 1 109.1012 9.01
  123.1183 C9H15+ 1 123.1168 11.56
  124.12 CH18NO5+ 1 124.1179 16.55
  177.109 C8H17O4+ 1 177.1121 -17.94
  193.4083 C5H55NO4+ 2 193.4126 -22.08
  211.2048 C14H27O+ 1 211.2056 -4.22
  285.2419 C17H33O3+ 2 285.2424 -1.83
  495.4417 C31H59O4+ 3 495.4408 1.82
  496.4471 C31H60O4+ 4 496.4486 -3.04
  497.5647 C34H73O+ 5 497.5656 -1.87
  607.3948 C45H51O+ 5 607.3934 2.27
  705.5055 C45H69O6+ 2 705.5089 -4.74
  705.5782 C43H79NO6+ 1 705.5902 -16.98
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  71.0854 148 11
  83.0856 141.2 10
  85.101 522.6 40
  95.0854 366 28
  97.1006 255.8 19
  109.1022 82.1 6
  123.1183 148.5 11
  124.12 85.7 6
  177.109 217.5 16
  193.4083 76.5 5
  211.2048 468.2 36
  285.2419 204 15
  495.4417 12948.2 999
  496.4471 1619.7 124
  497.5647 41.5 3
  607.3948 100.9 7
  705.5055 30.1 2
  705.5782 107 8
//