ACCESSION: MSBNK-Chubu_Univ-UT000558
RECORD_TITLE: Triacylglycerol 16:0-16:0-18:1; 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$NAME: Triacylglycerol 16:0-16:0-18:1
CH$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: 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 65.047501 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$FOCUSED_ION: BASE_PEAK 577.465942
MS$FOCUSED_ION: PRECURSOR_M/Z 850.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-0fb9-0000090000-d45057779dc28610d8fa
PK$ANNOTATION: m/z num type mass error(ppm)
  313.2627 1 [{16:0}-OH]+ 313.27427 -36.9324936899736
  339.2708 1 [{18:1}-OH]+ 339.28992 -56.3529856707405
  551.2553 1 [{16:0-16:0}-OH]+ 551.50394 -450.839934162409
  551.4637 1 [{16:0-16:0}-OH]+ 551.50394 -72.9641206188411
  551.7673 1 [{16:0-16:0}-OH]+ 551.50394 477.530586635581
  577.2334 1 [{16:0-18:1}-OH]+ 577.51959 -495.550289471623
  577.4613 1 [{16:0-18:1}-OH]+ 577.51959 -100.931641123971
  577.8030 1 [{16:0-18:1}-OH]+ 577.51959 490.73659994807
  850.7829 1 [M+NH4]+ 850.78637 -4.0785796791655
PK$NUM_PEAK: 374
PK$PEAK: m/z int. rel.int.
  205.1845 0.5 1
  206.1903 0.5 1
  209.1478 1.5 1
  211.1865 1.0 1
  219.2050 0.5 1
  220.1414 0.5 1
  220.4751 0.5 1
  221.2248 7.0 3
  222.2276 0.5 1
  223.1983 1.0 1
  223.8347 0.5 1
  237.2054 1.5 1
  237.7664 0.5 1
  239.2207 66.0 31
  239.4412 2.0 1
  240.2229 9.0 4
  241.3891 3.5 2
  242.4511 1.5 1
  243.1713 0.5 1
  244.0990 0.5 1
  244.8608 0.5 1
  245.1709 0.5 1
  246.2115 0.5 1
  247.2307 13.5 6
  249.1184 0.5 1
  250.2436 0.5 1
  254.3512 0.5 1
  255.1545 0.5 1
  256.2333 2.0 1
  257.2285 1.0 1
  258.2255 0.5 1
  258.5268 0.5 1
  263.2051 0.5 1
  265.2378 49.0 23
  266.2377 8.0 4
  267.2335 3.5 2
  268.8376 1.0 1
  269.6811 0.5 1
  270.0240 0.5 1
  278.7732 1.0 1
  279.6724 0.5 1
  280.2278 0.5 1
  282.2391 1.0 1
  283.2700 1.0 1
  284.2667 0.5 1
  284.5917 0.5 1
  285.2786 1.0 1
  286.7274 0.5 1
  295.2348 1.0 1
  296.9531 0.5 1
  297.2853 1.5 1
  297.6363 0.5 1
  298.6902 0.5 1
  301.1381 0.5 1
  303.2790 0.5 1
  304.2868 0.5 1
  309.1064 0.5 1
  311.2754 0.5 1
  311.8235 0.5 1
  312.7728 1.5 1
  313.2627 30.0 14
  314.2486 2.0 1
  314.7234 0.5 1
  315.0986 1.0 1
  315.8357 1.0 1
  316.8260 1.5 1
  318.4483 1.0 1
  319.0219 0.5 1
  319.4906 0.5 1
  321.2581 3.5 2
  321.7340 0.5 1
  322.2336 0.5 1
  323.2435 0.5 1
  324.2358 0.5 1
  325.5483 0.5 1
  326.3313 0.5 1
  327.6868 0.5 1
  334.8592 0.5 1
  335.6926 0.5 1
  338.0314 0.5 1
  339.2708 7.0 3
  340.2697 1.5 1
  341.2927 2.0 1
  344.2915 0.5 1
  344.7884 0.5 1
  349.2868 0.5 1
  349.9475 0.5 1
  355.3671 0.5 1
  362.8346 0.5 1
  366.2798 0.5 1
  367.2744 1.0 1
  367.6234 0.5 1
  381.1529 0.5 1
  393.4068 0.5 1
  394.4057 0.5 1
  395.3207 0.5 1
  395.9597 0.5 1
  403.0549 0.5 1
  408.1553 0.5 1
  413.8758 0.5 1
  420.8544 0.5 1
  433.4915 0.5 1
  434.8973 0.5 1
  436.4507 0.5 1
  449.9312 0.5 1
  454.0062 0.5 1
  462.9944 0.5 1
  467.3478 0.5 1
  471.6519 0.5 1
  479.9790 0.5 1
  483.1513 0.5 1
  486.4522 0.5 1
  487.9531 0.5 1
  495.3968 0.5 1
  496.0883 0.5 1
  498.8110 0.5 1
  501.7569 0.5 1
  503.4854 1.0 1
  504.4807 2.5 1
  507.5181 0.5 1
  508.0611 0.5 1
  509.2927 0.5 1
  509.7883 0.5 1
  513.7611 0.5 1
  516.6534 0.5 1
  518.1393 0.5 1
  521.4473 2.0 1
  522.4198 1.0 1
  523.4566 5.5 3
  524.4348 1.0 1
  526.0914 0.5 1
  530.8669 0.5 1
  532.0395 0.5 1
  537.3383 0.5 1
  538.3068 0.5 1
  539.0276 0.5 1
  541.3671 0.5 1
  542.8474 2.0 1
  544.3135 2.5 1
  545.4348 6.0 3
  547.5887 1.5 1
  547.7390 2.0 1
  548.3344 2.0 1
  549.0287 3.5 2
  549.1434 1.5 1
  549.4592 102.5 49
  549.6920 3.5 2
  549.8821 7.0 3
  550.1207 3.5 2
  550.3126 7.0 3
  550.4616 29.5 14
  550.6863 9.0 4
  550.8463 4.0 2
  550.9516 3.0 1
  551.1024 5.5 3
  551.2553 3.0 1
  551.4637 1249.0 595
  551.7673 9.0 4
  551.8875 9.0 4
  552.0521 9.5 5
  552.2523 8.0 4
  552.4774 613.0 292
  552.7047 6.5 3
  553.0563 9.5 5
  553.2721 10.0 5
  553.4810 97.0 46
  553.7673 6.5 3
  553.9551 3.0 1
  554.0601 2.0 1
  554.1610 3.5 2
  554.3878 6.0 3
  554.5416 2.5 1
  554.6792 4.5 2
  554.9216 4.5 2
  555.1108 3.0 1
  555.2832 1.5 1
  555.7501 1.5 1
  555.8668 2.0 1
  557.2784 2.0 1
  557.9900 3.5 2
  558.6317 1.5 1
  560.7216 1.5 1
  568.2267 1.5 1
  573.4673 3.0 1
  574.1609 4.0 2
  574.4163 3.0 1
  574.6480 3.5 2
  574.8296 7.0 3
  575.0268 4.5 2
  575.3088 5.5 3
  575.4584 9.0 4
  575.5655 6.0 3
  575.7008 10.0 5
  575.9116 9.0 4
  576.0764 15.0 7
  576.2278 7.0 3
  576.3531 6.5 3
  576.5800 13.5 6
  576.7679 13.0 6
  577.0488 10.5 5
  577.2334 20.5 10
  577.4613 2095.5 999
  577.8030 17.5 8
  578.1539 18.5 9
  578.2980 8.5 4
  578.4880 1279.0 610
  578.8633 13.0 6
  578.9886 11.0 5
  579.1688 13.5 6
  579.2815 2.5 1
  579.5025 276.5 132
  579.6916 8.5 4
  579.7955 8.5 4
  579.9525 9.0 4
  580.0775 8.0 4
  580.2714 7.0 3
  580.3958 3.5 2
  580.5095 32.0 15
  580.6386 6.0 3
  580.7747 5.0 2
  580.9930 12.5 6
  581.1514 1.5 1
  581.4252 2.5 1
  581.6128 7.5 4
  581.7938 8.0 4
  581.9822 3.0 1
  582.1328 2.0 1
  582.2362 1.5 1
  582.4372 4.5 2
  582.6755 2.5 1
  582.9340 4.5 2
  583.7197 2.0 1
  584.0948 4.0 2
  584.5769 3.0 1
  585.8074 1.5 1
  586.7277 1.5 1
  587.0261 2.5 1
  587.2985 2.0 1
  587.9865 1.5 1
  588.2072 2.0 1
  588.4929 1.5 1
  588.9995 1.5 1
  592.5001 1.5 1
  598.5539 6.0 3
  599.6503 1.0 1
  601.6580 1.0 1
  603.4980 1.0 1
  605.5195 34.5 16
  606.4813 13.0 6
  607.5493 3.0 1
  609.0547 1.0 1
  609.4843 1.0 1
  610.8556 11.0 5
  612.2963 1.0 1
  612.8661 1.0 1
  613.7611 0.5 1
  614.5913 3.5 2
  616.0381 5.0 2
  618.0938 9.0 4
  619.7112 3.0 1
  620.5779 1.0 1
  620.9981 0.5 1
  621.9591 4.0 2
  623.2309 2.5 1
  624.1107 2.0 1
  625.0340 0.5 1
  625.4892 1.0 1
  626.1053 1.0 1
  626.9872 5.0 2
  628.3849 4.0 2
  629.8506 3.5 2
  631.1796 0.5 1
  631.8478 1.5 1
  632.6399 1.0 1
  633.6496 4.5 2
  634.9886 2.0 1
  635.6803 2.5 1
  637.0399 1.5 1
  637.5580 1.0 1
  638.4120 3.5 2
  639.5063 1.0 1
  640.2444 1.0 1
  640.6983 0.5 1
  641.2473 1.0 1
  641.6474 1.0 1
  642.0000 0.5 1
  642.9092 0.5 1
  643.6561 1.0 1
  644.7025 1.0 1
  645.6816 1.0 1
  646.1851 1.0 1
  647.5059 0.5 1
  648.0374 0.5 1
  649.1420 0.5 1
  649.6125 1.0 1
  650.2610 1.0 1
  650.8209 0.5 1
  651.5313 1.0 1
  653.7677 1.0 1
  654.6373 0.5 1
  658.4922 0.5 1
  659.2276 1.0 1
  660.2865 1.0 1
  661.4633 1.0 1
  663.2409 0.5 1
  664.2616 0.5 1
  666.0014 1.0 1
  666.5543 0.5 1
  668.4286 1.0 1
  668.9686 1.0 1
  669.9868 2.5 1
  670.7839 1.0 1
  671.3109 1.0 1
  672.2268 1.0 1
  672.8308 0.5 1
  673.6365 0.5 1
  676.4325 0.5 1
  677.7213 1.0 1
  681.3151 0.5 1
  682.1539 0.5 1
  682.7693 0.5 1
  686.3696 0.5 1
  687.8011 0.5 1
  689.1918 0.5 1
  690.8091 0.5 1
  691.9777 1.0 1
  692.6539 0.5 1
  695.2491 0.5 1
  697.5663 0.5 1
  698.9952 0.5 1
  701.7158 0.5 1
  703.5466 0.5 1
  706.8025 0.5 1
  713.0222 0.5 1
  724.6207 0.5 1
  726.3080 0.5 1
  730.0646 0.5 1
  733.3376 0.5 1
  751.4413 0.5 1
  753.6885 0.5 1
  758.3995 0.5 1
  762.8146 0.5 1
  793.6265 0.5 1
  794.3431 1.0 1
  801.4286 0.5 1
  815.2198 0.5 1
  815.7397 2.0 1
  816.7799 0.5 1
  817.7098 2.0 1
  818.9543 0.5 1
  820.0884 0.5 1
  821.1315 0.5 1
  823.7109 0.5 1
  828.0038 0.5 1
  831.1807 0.5 1
  833.6715 2.0 1
  834.7038 2.0 1
  848.0911 0.5 1
  850.7829 2.0 1
  851.7489 3.0 1
  852.7128 0.5 1
  855.8112 0.5 1
  856.1873 0.5 1
  858.2407 0.5 1
  893.2234 0.5 1
  906.6349 0.5 1
  926.2631 0.5 1
  927.2574 0.5 1
  933.9622 1.0 1
  945.6075 0.5 1
  946.9581 0.5 1
  969.7147 0.5 1
  983.1323 0.5 1
  999.4330 0.5 1
//