ACCESSION: MSBNK-Antwerp_Univ-METOX_N105022_D7C8
RECORD_TITLE: Trimyristin; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1414
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.324 min
AC$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 45444
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$SPLASH: splash10-0002-9300200000-e866e5e357a96e1acbec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0858 C5H11+ 1 71.0855 4.51
  79.0552 C6H7+ 1 79.0542 12.87
  81.0703 C6H9+ 1 81.0699 5.16
  83.0856 C6H11+ 1 83.0855 0.93
  84.0802 C5H10N+ 1 84.0808 -6.57
  85.1012 C6H13+ 1 85.1012 0.84
  95.0855 C7H11+ 1 95.0855 -0.71
  97.0994 C7H13+ 1 97.1012 -18.8
  109.1004 C8H13+ 1 109.1012 -7.24
  111.1175 C8H15+ 1 111.1168 5.7
  113.1329 C8H17+ 1 113.1325 4.01
  123.1169 C9H15+ 1 123.1168 0.75
  137.1321 C10H17+ 1 137.1325 -3.09
  151.1495 C11H19+ 1 151.1481 8.94
  177.1288 C12H17O+ 1 177.1274 7.88
  193.1829 C13H23N+ 2 193.1825 1.99
  211.2054 C14H27O+ 1 211.2056 -1.11
  212.1033 C11H16O4+ 2 212.1043 -4.76
  229.2133 C14H29O2+ 1 229.2162 -12.54
  285.2424 C17H33O3+ 2 285.2424 -0.18
  340.314 C25H40+ 4 340.3125 4.42
  392.2306 C26H32O3+ 3 392.2346 -10.09
  495.4404 C31H59O4+ 4 495.4408 -0.72
  496.4429 C31H60O4+ 3 496.4486 -11.42
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  71.0858 1752.2 575
  79.0552 132.3 43
  81.0703 595.5 195
  83.0856 608.6 199
  84.0802 289 94
  85.1012 965.7 317
  95.0855 3041 999
  97.0994 283.3 93
  109.1004 705.4 231
  111.1175 773.2 253
  113.1329 35 11
  123.1169 605 198
  137.1321 382.3 125
  151.1495 88.2 28
  177.1288 60.2 19
  193.1829 182.3 59
  211.2054 110.7 36
  212.1033 53.1 17
  229.2133 147.7 48
  285.2424 141.2 46
  340.314 65 21
  392.2306 23.1 7
  495.4404 1778.6 584
  496.4429 114 37
//