ACCESSION: MSBNK-Chubu_Univ-UT000538
RECORD_TITLE: Triacylglycerol 16:0-16:0-18:1; 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$NAME: Triacylglycerol 16:0-16:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₃H₁₀₀O₆
CH$EXACT_MASS: 832.75199
CH$SMILES: C(CC(OCC(COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCC)=O)=O)C=CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h37,40,50H,4-36,38-39,41-49H2,1-3H3/b40-37-
CH$LINK: INCHIKEY CXTGMKVLPBAFQU-CUXNAULPSA-N
SP$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: 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 64.943001 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$FOCUSED_ION: BASE_PEAK 577.491699
MS$FOCUSED_ION: PRECURSOR_M/Z 850.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-004i-0000090000-5286296c9c80dee124b8
PK$ANNOTATION: m/z num type mass error(ppm)
  313.2480 1 [{16:0}-OH]+ 313.27427 -83.8562324317631
  339.2778 1 [{18:1}-OH]+ 339.28992 -35.7216624648964
  551.4743 1 [{16:0-16:0}-OH]+ 551.50394 -53.7439496805266
  551.6115 1 [{16:0-16:0}-OH]+ 551.50394 195.0303383146
  577.4889 1 [{16:0-18:1}-OH]+ 577.51959 -53.1410544879519
  577.7876 1 [{16:0-18:1}-OH]+ 577.51959 464.070837839464
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
  205.1614 0.5 1
  211.1787 0.5 1
  221.2151 0.5 1
  237.2136 0.5 1
  238.0555 0.5 1
  239.2169 10.5 22
  240.1805 1.5 3
  240.8641 0.5 1
  244.1324 0.5 1
  247.2375 0.5 1
  248.2488 1.0 2
  254.3085 0.5 1
  256.2505 0.5 1
  258.5956 0.5 1
  262.5280 0.5 1
  265.2300 6.0 13
  266.2737 2.0 4
  266.7260 0.5 1
  267.2072 0.5 1
  273.5725 0.5 1
  282.2691 1.5 3
  295.2762 0.5 1
  298.2740 0.5 1
  305.7081 0.5 1
  313.2480 3.0 6
  314.2518 1.5 3
  315.1699 0.5 1
  321.2636 0.5 1
  339.2778 2.0 4
  340.3092 0.5 1
  341.3174 0.5 1
  362.3350 0.5 1
  418.9783 0.5 1
  439.7342 0.5 1
  452.0461 0.5 1
  478.9707 0.5 1
  505.4817 1.0 2
  543.0626 0.5 1
  548.1401 3.5 7
  549.4570 2.5 5
  550.4616 1.5 3
  551.4743 194.0 406
  551.6115 4.0 8
  552.4856 43.0 90
  553.4714 9.0 19
  555.9984 1.5 3
  556.6087 1.0 2
  557.1014 1.0 2
  557.7538 2.5 5
  558.3913 1.0 2
  558.8658 1.0 2
  559.2519 1.0 2
  559.6445 0.5 1
  561.1697 1.5 3
  561.8886 0.5 1
  562.6758 0.5 1
  563.0060 0.5 1
  563.4380 0.5 1
  564.2645 1.0 2
  564.7033 1.0 2
  565.0914 1.0 2
  566.9511 0.5 1
  569.2802 1.0 2
  570.8781 1.0 2
  571.3962 0.5 1
  571.7419 0.5 1
  572.5231 0.5 1
  575.9744 2.0 4
  577.4889 477.0 999
  577.7876 2.0 4
  577.9936 1.5 3
  578.1158 3.0 6
  578.4879 166.0 348
  579.0463 2.0 4
  579.4061 4.5 9
  579.5150 17.0 36
  580.5321 2.0 4
  583.9816 1.0 2
  585.5223 2.5 5
  586.3259 1.0 2
  587.3591 1.5 3
  588.4474 1.0 2
  589.7275 0.5 1
  590.7030 0.5 1
  591.4059 0.5 1
  592.0375 3.0 6
  593.1127 0.5 1
  593.6606 1.0 2
  594.2804 1.0 2
  594.7438 0.5 1
  595.3664 1.5 3
  596.0503 0.5 1
  597.8817 1.0 2
  599.8602 1.0 2
  600.5553 0.5 1
  600.8965 0.5 1
  601.4217 0.5 1
  601.8813 1.0 2
  602.7354 0.5 1
  603.5770 1.5 3
  604.2216 0.5 1
  604.7087 0.5 1
  605.5384 1.5 3
  606.5533 1.5 3
  607.7010 0.5 1
  608.5064 0.5 1
  610.1453 0.5 1
  610.5817 0.5 1
  611.0449 0.5 1
  612.0644 0.5 1
  614.6302 1.0 2
  615.9251 0.5 1
  617.6271 0.5 1
  619.1982 0.5 1
  624.8934 1.0 2
  625.4222 0.5 1
  627.3652 0.5 1
  628.3312 0.5 1
  630.1039 0.5 1
  630.9375 1.5 3
  631.8927 0.5 1
  634.1154 0.5 1
  634.5333 0.5 1
  635.8692 0.5 1
  637.9095 0.5 1
  639.8042 0.5 1
  642.4342 0.5 1
  654.1990 0.5 1
  655.4321 0.5 1
  656.8515 1.0 2
  667.0382 0.5 1
  670.1946 0.5 1
  672.4142 0.5 1
  677.8258 0.5 1
  680.8401 0.5 1
  703.6459 0.5 1
  712.0789 0.5 1
  744.2961 0.5 1
  778.0771 0.5 1
  781.6805 0.5 1
  815.7244 0.5 1
  817.6830 0.5 1
  833.7295 1.0 2
  851.6967 0.5 1
  852.6189 0.5 1
  1026.9042 0.5 1
//