ACCESSION: MSBNK-Antwerp_Univ-METOX_N105016_2347
RECORD_TITLE: Trimyristin; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1341
AC$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 745.6317
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21661
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$SPLASH: splash10-0002-9320410100-e07029cc70e5316544e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0833 C3H12Na+ 1 71.0831 2.9
  81.0697 C6H9+ 1 81.0699 -2.74
  83.0849 C6H11+ 2 83.0855 -7.92
  95.0847 C7H11+ 2 95.0855 -8.31
  97.0993 C5H14Na+ 2 97.0988 4.96
  109.1001 C8H13+ 2 109.1012 -10.27
  109.5355 C2H69O+ 1 109.5343 11.34
  123.1153 C7H16Na+ 2 123.1144 7.31
  137.1317 C10H17+ 2 137.1325 -5.88
  184.1708 C8H24O4+ 1 184.1669 21.34
  200.1335 C9H21NaO3+ 1 200.1383 -23.93
  211.207 C14H27O+ 4 211.2056 6.55
  285.2364 C15H34NaO3+ 2 285.24 -12.64
  327.9739 C20HNaO4+ 2 327.9767 -8.48
  495.4411 C31H59O4+ 2 495.4408 0.58
  496.4375 C29H61NaO4+ 3 496.4462 -17.44
  517.4202 C31H58NaO4+ 2 517.4227 -4.87
  745.6249 C45H86NaO6+ 1 745.6317 -9.06
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  71.0833 189.9 174
  81.0697 1087 999
  83.0849 178.3 163
  95.0847 557.8 512
  97.0993 304.9 280
  109.1001 438.4 402
  109.5355 28.5 26
  123.1153 261.5 240
  137.1317 84.1 77
  184.1708 139.4 128
  200.1335 172 158
  211.207 353.2 324
  285.2364 157.9 145
  327.9739 87 79
  495.4411 995.8 915
  496.4375 53.2 48
  517.4202 317.7 291
  745.6249 417.5 383
//