ACCESSION: MSBNK-Chubu_Univ-UT000556
RECORD_TITLE: Triacylglycerol 4:0-16:0-18:2; LC-ESI-QTOF; MS; mouse WAT
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$NAME: Triacylglycerol 4:0-16:0-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₄₁H₇₄O₆
CH$EXACT_MASS: 662.54854
CH$SMILES: C(CCC=CCC=CCCCCCCCCCC)(OCC(COC(CCC)=O)OC(=O)CCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C41H74O6/c1-4-7-9-11-13-15-17-19-20-22-23-25-27-29-31-34-40(43)46-37-38(36-45-39(42)33-6-3)47-41(44)35-32-30-28-26-24-21-18-16-14-12-10-8-5-2/h22-23,27,29,38H,4-21,24-26,28,30-37H2,1-3H3/b23-22-,29-27-
CH$LINK: INCHIKEY GUKFMTQRQBETIA-RECCIDHHSA-N
SP$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: WAT

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 43.593166 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$FOCUSED_ION: BASE_PEAK 407.268799
MS$FOCUSED_ION: PRECURSOR_M/Z 680.5
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-0a59-0016940000-d2e5f1036af16291f226
PK$ANNOTATION: m/z num type mass error(ppm)
  313.2481 1 [{16:0}-OH]+ 313.27427 -83.5370233245748
  337.2542 1 [{18:2}-OH]+ 337.27427 -59.5064663544468
  383.2823 1 [{4:0-16:0}-OH]+ 383.31613 -88.2561346947917
  407.2793 1 [{4:0-18:2}-OH]+ 407.31613 -90.4211674602944
  575.3481 1 [{16:0-18:2}-OH]+ 575.50394 -270.788762975104
  575.4631 1 [{16:0-18:2}-OH]+ 575.50394 -70.9638929663786
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  215.1731 0.5 8
  217.1489 0.5 8
  221.1315 1.0 16
  235.1812 0.5 8
  238.2455 0.5 8
  239.2051 2.0 32
  240.2330 0.5 8
  245.1960 2.0 32
  245.8504 0.5 8
  256.2247 0.5 8
  261.2456 0.5 8
  261.7218 0.5 8
  263.2051 6.0 96
  264.2398 0.5 8
  265.1893 0.5 8
  266.5338 0.5 8
  273.3158 1.0 16
  285.7129 0.5 8
  311.2092 0.5 8
  313.2481 1.0 16
  314.2771 0.5 8
  319.2514 0.5 8
  322.1086 0.5 8
  337.2542 1.0 16
  339.2334 0.5 8
  379.1694 0.5 8
  381.1112 3.5 56
  382.2199 1.0 16
  382.5654 1.0 16
  383.2823 45.0 719
  384.2764 5.0 80
  385.5523 1.5 24
  386.0291 1.0 16
  386.3553 0.5 8
  388.9803 0.5 8
  395.9384 0.5 8
  398.3071 0.5 8
  407.2793 62.5 999
  408.2805 14.0 224
  409.8445 0.5 8
  410.2674 0.5 8
  410.7230 1.0 16
  411.2657 0.5 8
  411.6567 0.5 8
  412.0153 0.5 8
  412.4610 0.5 8
  413.6362 0.5 8
  414.9985 1.0 16
  416.8658 0.5 8
  418.6166 0.5 8
  419.0769 0.5 8
  419.8774 0.5 8
  420.1847 0.5 8
  423.4726 0.5 8
  423.7812 0.5 8
  432.8229 0.5 8
  438.9823 1.0 16
  453.9492 0.5 8
  572.0492 0.5 8
  572.8177 0.5 8
  573.2471 1.0 16
  574.1598 1.5 24
  575.3481 2.0 32
  575.4631 25.5 408
  576.4386 9.0 144
  577.4273 2.0 32
  578.9207 0.5 8
  580.1323 0.5 8
  580.8159 0.5 8
  583.7746 0.5 8
  584.6805 0.5 8
  586.3388 0.5 8
  589.1035 0.5 8
  603.5900 0.5 8
  603.9584 0.5 8
  605.0510 0.5 8
  616.7757 0.5 8
  955.6443 0.5 8
//