ACCESSION: MSBNK-Antwerp_Univ-METOX_N105016_9EE2
RECORD_TITLE: Trimyristin; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-774
AC$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 745.6317
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 65035
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$SPLASH: splash10-0002-0000000900-379354b55c3de414e0a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0838 C3H12Na+ 2 71.0831 10.19
  495.4379 C29H60NaO4+ 2 495.4384 -0.95
  517.4179 C31H58NaO4+ 2 517.4227 -9.26
  518.4182 C36H54O2+ 3 518.4118 12.22
  707.5747 C44H76NaO5+ 1 707.5585 22.88
  745.6318 C45H86NaO6+ 1 745.6317 0.18
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  71.0838 265.9 19
  495.4379 184.7 13
  517.4179 199.4 14
  518.4182 36.6 2
  707.5747 40 2
  745.6318 13745.7 999
//