ACCESSION: MSBNK-Chubu_Univ-UT000561
RECORD_TITLE: Triacylglycerol 16:0-16:0-16:0; LC-ESI-QTOF; MS; mouse liver
DATE: 2016.01.19 (Created 2010.05.07, modified 2011.05.06)
AUTHORS: Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA
PUBLICATION: Ikeda, K.; Oike, Y.; Shimizu, T.; Taguchi, R. Global Analysis of Triacylglycerols Including Oxidized Molecular Species by Reverse-Phase High Resolution LC/ESI-QTOF MS/MS. Journal of Chromatography B 2009, 877 (25), 2639–47. DOI:10.1016/j.jchromb.2009.03.047

CH$NAME: Triacylglycerol 16:0-16:0-16:0
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₁H₉₈O₆
CH$EXACT_MASS: 806.73634
CH$SMILES: C(CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CC
CH$IUPAC: InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3
CH$LINK: COMPTOX DTXSID8046169
CH$LINK: INCHIKEY PVNIQBQSYATKKL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:11147
SP$SCIENTIFIC_NAME: Mus musculus
SP$LINEAGE: cellular organisms; Eukaryota; Fungi/Metazoa group; Metazoa; Eumetazoa; Bilateria; Coelomata; Deuterostomia; Chordata; Craniata; Vertebrata; Gnathostomata; Teleostomi; Euteleostomi; Sarcopterygii; Tetrapoda; Amniota; Mammalia; Theria; Eutheria; Euarchontoglires; Glires; Rodentia; Sciurognathi; Muroidea; Muridae; Murinae; Mus
SP$LINK: NCBI-TAXONOMY 10090
SP$SAMPLE: liver

AC$INSTRUMENT: ACQUITY UPLC System, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.5 kV
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 column, Waters
AC$CHROMATOGRAPHY: COLUMN_PRESSURE < 5000 psi
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 7.5 min, 70/30 at 40 min, 60/40 at 41 min, 40/60 at 65 min, 40/60 at 90 min
AC$CHROMATOGRAPHY: FLOW_RATE 50 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 61.868832 min
AC$CHROMATOGRAPHY: SOLVENT A acetonitrile/methanol/water 19/19/2 (0.1% formic acid + 0.028% ammonia)
AC$CHROMATOGRAPHY: SOLVENT B isopropanol (0.1% formic acid + 0.028% ammonia)

MS$FOCUSED_ION: BASE_PEAK 550.436401
MS$FOCUSED_ION: PRECURSOR_M/Z 824.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-0udi-0000090000-ba2f475d5deb56cbcb0f
PK$ANNOTATION: m/z num type mass error(ppm)
  551.4472 1 [{16:0-16:0}-OH]+ 551.50394 -102.882311230615
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  237.2384 0.5 28
  239.0768 1.0 56
  240.2330 0.5 28
  339.2532 0.5 28
  489.4444 0.5 28
  523.4299 1.5 83
  524.4321 4.5 250
  525.0235 0.5 28
  525.3916 0.5 28
  526.4230 1.0 56
  528.4642 0.5 28
  547.5136 0.5 28
  548.1276 0.5 28
  548.5602 1.0 56
  549.4738 6.0 333
  550.4570 18.0 999
  550.8762 0.5 28
  551.4472 7.0 389
  552.4733 6.5 361
  553.4805 1.0 56
  554.4592 1.5 83
  557.1267 0.5 28
  560.6329 0.5 28
  575.4220 1.5 83
  576.5078 1.0 56
  577.4531 1.5 83
  577.9163 1.0 56
  578.4746 5.5 305
  579.4419 4.5 250
  580.1967 0.5 28
  580.7902 0.5 28
  584.5122 0.5 28
  601.4742 1.5 83
  603.4849 1.0 56
  606.4610 0.5 28
  614.9688 0.5 28
//