MassBank Record: UT000558



 Triacylglycerol 16:0-16:0-18:1; LC-ESI-QTOF; MS; mouse WAT 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: J Chromatogr B Analyt Technol Biomed Life Sci. 2009 Sep 1;877(25):2639-47. [PMID: 19481987]

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- SP$SCIENTIFIC_NAME: Mus musculus SP$NAME: mouse 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 //