MassBank Record: UT000544



 Triacylglycerol 16:1-18:2-18:2; LC-ESI-QTOF; MS; mouse WAT 
Mass Spectrum
Chemical Structure

ACCESSION: UT000544
RECORD_TITLE: Triacylglycerol 16:1-18:2-18:2; 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: J Chromatogr B Analyt Technol Biomed Life Sci. 2009 Sep 1;877(25):2639-47. [PMID: 19481987]

CH$NAME: Triacylglycerol 16:1-18:2-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C55H96O6 CH$EXACT_MASS: 852.72069 CH$SMILES: C(CC(OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COC(CCC=CCC=CCCCCCCCCCC)=O)=O)C=CCCCCCCCCCCC CH$IUPAC: InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h30-31,33-34,38-43,52H,4-29,32,35-37,44-51H2,1-3H3/b33-30-,34-31-,41-38-,42-39-,43-40-
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$CHROMATOGRAPHY: RETENTION_TIME 56.054501 min AC$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 573.445862 MS$FOCUSED_ION: PRECURSOR_M/Z 870.7 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-00di-0000091000-6716bead92275de6314f PK$ANNOTATION: m/z num { type mass error(ppm) }* 311.2391 1 [{16:1}-OH]+ 311.25862 -62.7131226116725 337.2565 1 [{18:2}-OH]+ 337.27427 -52.6870905390575 573.2557 1 [{16:1-18:2}-OH]+ 573.48829 -405.570617666769 573.4496 1 [{16:1-18:2}-OH]+ 573.48829 -67.4643243368999 573.7246 1 [{16:1-18:2}-OH]+ 573.48829 412.057236600251 599.4682 1 [{18:2-18:2}-OH]+ 599.50394 -59.6159551510518 599.7028 1 [{18:2-18:2}-OH]+ 599.50394 331.707578102125 870.7446 1 [M+NH4]+ 870.75506 -12.0125629817947 PK$NUM_PEAK: 648 PK$PEAK: m/z int. rel.int. 201.1629 1.5 1 201.8088 0.5 1 202.1512 0.5 1 203.1725 1.0 1 203.9669 0.5 1 205.1691 2.0 2 206.1826 0.5 1 207.1832 2.0 2 209.1375 0.5 1 211.1671 1.0 1 212.1368 0.5 1 213.1478 2.0 2 215.1653 1.0 1 216.1638 1.0 1 217.1584 2.5 2 218.1915 1.0 1 219.1892 3.0 2 220.1950 2.0 2 220.6183 0.5 1 221.1753 2.0 2 223.1517 1.5 1 227.1793 1.0 1 228.1770 1.0 1 229.1634 1.5 1 230.1993 1.0 1 231.1833 1.0 1 232.2020 0.5 1 233.1820 3.5 3 233.7015 1.0 1 234.3280 1.0 1 235.2052 7.0 5 236.1840 1.0 1 237.2045 20.0 15 238.2235 3.0 2 238.6341 0.5 1 239.1968 1.0 1 239.7851 0.5 1 240.2538 1.0 1 241.1351 2.5 2 242.1663 1.0 1 242.8124 0.5 1 243.1936 9.0 7 245.2085 28.5 22 246.2105 4.0 3 247.2207 1.5 1 249.1734 2.0 2 250.0348 1.5 1 250.5995 0.5 1 251.1931 1.0 1 251.5921 0.5 1 252.1615 0.5 1 253.1231 0.5 1 253.5791 1.0 1 254.2317 1.0 1 254.6587 0.5 1 255.1930 1.0 1 255.6508 0.5 1 257.1889 2.5 2 259.2159 1.5 1 259.5522 0.5 1 260.3464 0.5 1 261.2028 20.0 15 262.2140 5.0 4 263.2215 64.0 49 264.2398 6.0 5 265.2317 7.5 6 267.2072 1.0 1 269.2240 1.0 1 269.5755 0.5 1 270.1737 1.0 1 271.0947 3.5 3 272.1442 1.0 1 273.3346 4.0 3 274.1697 2.5 2 274.7694 0.5 1 275.2355 4.0 3 276.2090 1.0 1 277.1887 1.0 1 278.2729 3.0 2 279.2607 1.0 1 280.2398 1.5 1 281.1877 1.0 1 282.3201 0.5 1 283.3571 3.0 2 283.9237 0.5 1 284.2667 0.5 1 285.1882 1.0 1 286.2561 0.5 1 287.1657 1.5 1 289.2465 4.0 3 290.1738 2.0 2 291.2144 1.0 1 291.7081 0.5 1 293.2006 2.0 2 293.7050 0.5 1 294.2008 1.0 1 295.2141 2.0 2 296.2025 2.5 2 297.2069 2.0 2 298.2093 0.5 1 299.2272 1.0 1 300.2190 0.5 1 301.2403 1.0 1 301.7656 1.0 1 302.2355 1.0 1 302.6545 0.5 1 303.2417 1.0 1 304.2495 1.5 1 305.4180 2.5 2 306.2326 1.0 1 307.2313 1.0 1 308.2175 1.0 1 309.2147 2.0 2 310.1868 1.5 1 311.2391 31.0 24 312.2443 6.0 5 313.2243 1.0 1 314.2723 1.0 1 315.2422 2.5 2 315.8214 1.0 1 316.3735 2.0 2 317.2308 11.0 8 318.2286 1.5 1 319.2455 19.5 15 320.2567 5.5 4 321.2539 1.5 1 322.6880 6.0 5 324.5589 1.0 1 325.2296 1.0 1 327.2638 1.5 1 327.9535 2.0 2 328.6422 1.0 1 329.2637 2.0 2 330.3674 1.5 1 331.2536 2.5 2 331.6825 0.5 1 332.4240 1.5 1 333.2282 3.0 2 335.2524 4.5 3 336.2250 2.0 2 337.2565 40.5 31 338.2574 10.5 8 339.2655 12.0 9 340.2688 5.5 4 341.2713 3.0 2 342.3107 3.0 2 343.2441 1.0 1 345.2682 2.0 2 345.7883 1.0 1 346.4308 1.5 1 347.0822 1.5 1 347.8107 1.5 1 348.2269 0.5 1 348.5667 0.5 1 349.2568 2.5 2 349.7573 0.5 1 350.1179 1.0 1 351.2073 1.5 1 353.2124 2.5 2 354.2576 1.0 1 354.6810 0.5 1 355.3425 3.5 3 356.2861 0.5 1 357.2672 0.5 1 358.3305 0.5 1 359.3119 2.0 2 361.2657 2.0 2 361.6525 0.5 1 362.8244 0.5 1 363.2427 2.5 2 364.2587 1.0 1 365.2558 1.0 1 367.2744 0.5 1 368.0341 0.5 1 369.2857 2.0 2 369.9626 1.0 1 370.3283 1.0 1 371.2974 1.5 1 372.3092 0.5 1 373.3292 3.0 2 375.2853 1.0 1 375.8612 0.5 1 377.2534 1.0 1 378.2317 1.0 1 379.2465 2.5 2 381.3098 1.0 1 382.3351 0.5 1 383.3093 1.0 1 384.3058 0.5 1 385.3246 1.0 1 386.2746 1.5 1 386.9238 0.5 1 387.3705 2.5 2 388.3997 1.0 1 389.2760 2.5 2 391.2836 2.5 2 392.2077 1.5 1 393.2608 2.0 2 395.3686 1.0 1 396.4073 0.5 1 397.3566 0.5 1 399.3336 2.0 2 400.3399 0.5 1 401.2993 2.0 2 402.3243 1.0 1 403.3345 1.0 1 404.3315 1.5 1 405.3046 1.0 1 406.2537 1.0 1 407.3012 1.0 1 409.3298 1.0 1 410.2999 1.0 1 411.4069 0.5 1 413.3640 0.5 1 413.9303 0.5 1 414.3552 0.5 1 415.3230 2.0 2 416.3485 1.5 1 417.3359 1.0 1 418.6605 0.5 1 419.2925 1.5 1 420.2834 1.5 1 421.3214 1.0 1 422.2065 0.5 1 423.3184 1.5 1 424.3877 0.5 1 425.3533 1.0 1 426.3091 0.5 1 427.4042 1.0 1 428.3677 1.5 1 429.4544 2.5 2 430.2870 0.5 1 431.3612 1.5 1 432.3218 0.5 1 433.3132 1.5 1 434.3169 1.0 1 435.3142 1.5 1 435.8245 0.5 1 436.3333 1.0 1 437.3852 1.0 1 438.5225 0.5 1 439.3750 1.0 1 440.4531 0.5 1 441.3862 0.5 1 442.3429 0.5 1 443.3006 1.0 1 444.4625 0.5 1 445.3705 2.5 2 447.3455 1.5 1 448.3199 1.0 1 449.3386 2.5 2 450.3629 2.0 2 451.4202 0.5 1 453.3220 1.0 1 455.3305 2.5 2 456.2392 1.0 1 457.4428 1.5 1 458.3746 0.5 1 459.3724 1.0 1 461.3598 2.0 2 462.3782 1.0 1 463.3439 3.0 2 464.3817 1.5 1 465.3568 2.5 2 469.3640 0.5 1 471.4659 1.0 1 472.0706 0.5 1 473.4326 1.0 1 474.3767 0.5 1 474.7850 0.5 1 475.3662 5.0 4 476.6593 1.0 1 477.3668 1.0 1 478.3382 1.0 1 480.3544 1.0 1 481.4229 1.0 1 481.8224 0.5 1 483.3632 1.0 1 484.4114 0.5 1 484.9301 0.5 1 485.3428 1.0 1 487.3678 3.0 2 488.3869 1.5 1 489.3941 2.0 2 490.4320 1.5 1 491.4246 2.0 2 497.4180 3.5 3 498.4164 1.0 1 498.8229 0.5 1 499.4261 7.0 5 500.4146 1.0 1 501.4092 1.0 1 502.3880 2.5 2 502.8649 1.5 1 503.3713 1.0 1 504.3989 1.0 1 505.3974 1.0 1 506.4331 0.5 1 507.4608 2.0 2 507.9765 0.5 1 508.4654 2.0 2 509.3894 0.5 1 510.9374 0.5 1 513.0696 0.5 1 513.4698 0.5 1 514.5260 0.5 1 515.4129 1.0 1 516.3736 1.5 1 517.4418 6.0 5 518.4272 4.0 3 519.4279 3.0 2 520.7873 0.5 1 521.3658 1.5 1 522.4748 0.5 1 523.4564 3.0 2 524.4451 6.5 5 525.4640 10.0 8 526.4619 3.0 2 527.4830 2.0 2 527.9473 1.0 1 528.4765 0.5 1 529.4164 1.5 1 530.0284 0.5 1 530.4106 0.5 1 531.4001 2.5 2 532.4266 3.0 2 533.4484 1.0 1 534.4504 2.0 2 535.1438 0.5 1 535.6828 1.0 1 539.3757 1.0 1 540.4207 1.0 1 540.9312 0.5 1 542.3641 1.5 1 543.4435 12.5 10 544.0737 0.5 1 544.4818 3.0 2 545.4067 3.0 2 546.4178 1.0 1 547.4384 3.0 2 548.5037 1.0 1 549.4759 2.0 2 550.4866 0.5 1 551.4796 1.0 1 553.4396 2.0 2 554.3752 0.5 1 555.3968 1.0 1 556.3877 1.0 1 557.3846 2.5 2 558.3533 0.5 1 558.6823 0.5 1 559.4671 1.5 1 560.5187 1.0 1 561.4952 1.5 1 562.8091 2.0 2 563.4825 1.0 1 564.6757 1.5 1 565.4903 1.5 1 569.4366 2.0 2 570.5551 2.0 2 570.7693 1.5 1 571.2556 1.5 1 571.4441 158.5 122 571.7547 3.0 2 571.9666 9.0 7 572.1170 5.0 4 572.2317 4.0 3 572.4482 53.5 41 572.6528 4.0 3 572.8579 7.5 6 572.9620 2.0 2 573.1125 4.0 3 573.2557 3.0 2 573.4496 1301.0 999 573.7246 15.5 12 573.9602 9.5 7 574.4624 609.0 468 574.7158 2.5 2 574.8424 7.0 5 575.0248 7.5 6 575.1266 3.0 2 575.2634 8.5 7 575.4747 236.0 181 575.6822 4.0 3 575.8593 11.5 9 576.0933 6.0 5 576.3707 3.0 2 576.4865 50.0 38 576.5914 2.5 2 576.7677 3.5 3 576.9111 7.5 6 577.1057 1.5 1 577.5004 11.0 8 577.7490 1.5 1 577.9335 3.0 2 578.2542 2.0 2 578.4957 1.5 1 579.4812 3.0 2 579.6681 3.0 2 581.0095 2.0 2 581.4613 3.0 2 585.4187 1.5 1 585.5223 1.5 1 587.4732 6.5 5 587.8566 1.5 1 589.4934 1.5 1 595.7986 2.0 2 596.2986 2.0 2 596.7974 3.5 3 597.2403 1.5 1 597.4542 17.5 13 598.0362 7.5 6 598.2721 5.5 4 598.4626 5.5 4 598.7493 2.0 2 598.9688 1.5 1 599.1883 2.0 2 599.4682 864.0 663 599.7028 2.5 2 599.8448 6.0 5 599.9651 6.0 5 600.1880 3.5 3 600.4784 434.0 333 600.8834 7.0 5 601.0370 5.0 4 601.2837 2.0 2 601.4884 116.5 89 601.6055 6.5 5 601.8360 4.5 3 601.9731 1.5 1 602.0915 2.0 2 602.2360 2.0 2 602.3630 3.0 2 602.4988 19.0 15 602.6301 1.5 1 603.2612 1.5 1 603.4997 8.0 6 609.1317 1.5 1 610.1254 2.0 2 613.7081 2.0 2 615.4787 2.5 2 617.4667 10.5 8 618.4736 2.5 2 620.3111 1.0 1 620.8846 1.0 1 622.2929 2.0 2 623.5356 1.0 1 624.4853 2.0 2 624.9269 1.0 1 625.5025 2.0 2 627.1687 3.0 2 628.5458 1.0 1 629.5441 3.0 2 630.5550 4.5 3 631.1393 0.5 1 631.4621 1.0 1 632.0206 1.0 1 632.4648 1.0 1 632.8756 1.0 1 633.6480 1.5 1 634.3851 0.5 1 635.0157 2.0 2 635.7208 0.5 1 636.3914 1.5 1 636.8958 0.5 1 637.6730 2.0 2 638.4145 1.5 1 638.7753 0.5 1 639.4837 1.5 1 640.6712 1.5 1 641.4981 1.0 1 641.9728 0.5 1 642.5054 2.0 2 643.6576 4.5 3 644.4578 0.5 1 644.7704 0.5 1 645.4776 1.5 1 646.4029 1.0 1 648.2147 0.5 1 649.3943 1.0 1 652.3037 1.0 1 652.6524 0.5 1 654.6441 1.0 1 655.0483 1.0 1 655.5280 1.0 1 657.4623 1.0 1 658.3584 2.0 2 659.4682 1.5 1 660.5135 1.0 1 661.6561 1.0 1 662.4275 1.0 1 662.8549 0.5 1 664.5237 0.5 1 665.1036 0.5 1 667.1072 0.5 1 668.3247 0.5 1 669.3633 0.5 1 670.5966 1.0 1 671.4774 1.0 1 672.4976 0.5 1 673.4976 1.0 1 674.7347 1.0 1 675.2216 0.5 1 675.5834 0.5 1 676.5440 0.5 1 677.8118 0.5 1 678.7601 0.5 1 679.1647 0.5 1 680.8959 0.5 1 681.3850 0.5 1 682.5594 0.5 1 683.5040 2.0 2 684.5403 1.0 1 685.4721 2.0 2 686.2012 0.5 1 687.6185 0.5 1 688.6297 1.5 1 689.5432 0.5 1 690.3238 1.0 1 690.8514 0.5 1 693.9368 0.5 1 695.1785 0.5 1 696.0964 0.5 1 697.5757 1.5 1 698.9528 0.5 1 699.5899 0.5 1 702.4535 0.5 1 703.7311 0.5 1 705.1237 0.5 1 709.5808 1.0 1 711.5076 0.5 1 713.5513 2.5 2 714.5098 1.0 1 715.5645 1.5 1 716.5220 1.0 1 717.5471 0.5 1 717.9344 0.5 1 719.4846 0.5 1 720.1310 0.5 1 723.5978 0.5 1 724.1309 0.5 1 725.1542 0.5 1 725.6011 0.5 1 726.7337 1.0 1 727.6216 1.0 1 728.6475 1.0 1 729.5872 1.0 1 730.6433 0.5 1 731.2078 0.5 1 733.0477 0.5 1 737.6938 0.5 1 738.5375 0.5 1 739.4350 1.5 1 740.6050 0.5 1 741.6107 1.0 1 742.6027 1.0 1 743.5914 2.0 2 744.1353 0.5 1 744.6394 1.0 1 745.6551 1.5 1 748.9337 0.5 1 750.7809 0.5 1 751.5735 0.5 1 753.1595 0.5 1 755.5859 2.0 2 756.6656 3.0 2 757.6404 1.0 1 758.6503 0.5 1 760.1995 0.5 1 761.6321 1.0 1 762.4893 0.5 1 766.5753 0.5 1 767.6727 1.0 1 768.9786 0.5 1 769.5677 3.0 2 770.6098 2.5 2 771.5790 0.5 1 772.5461 1.0 1 777.0917 0.5 1 778.0621 0.5 1 783.6577 2.5 2 784.6922 0.5 1 786.1178 1.0 1 795.4224 0.5 1 797.6437 0.5 1 798.6042 1.0 1 800.9891 0.5 1 802.3079 0.5 1 807.9747 0.5 1 811.6619 0.5 1 815.7244 0.5 1 817.7672 1.0 1 818.7090 0.5 1 820.7325 0.5 1 822.0368 0.5 1 824.6332 0.5 1 825.7099 0.5 1 828.7281 0.5 1 829.9000 1.0 1 832.9721 0.5 1 833.3121 0.5 1 834.1316 1.5 1 834.8739 0.5 1 835.6924 18.5 14 836.6695 4.0 3 837.6841 4.0 3 839.1957 1.0 1 840.3905 0.5 1 842.5183 1.0 1 843.8553 0.5 1 845.4580 0.5 1 847.0935 0.5 1 848.8241 1.5 1 849.7759 2.0 2 850.7283 2.0 2 851.8977 3.5 3 853.6949 88.0 68 854.6946 64.0 49 855.6859 13.0 10 855.8151 2.0 2 857.3255 5.5 4 858.7271 1.0 1 859.0880 0.5 1 860.1240 0.5 1 863.4090 0.5 1 864.2430 0.5 1 865.0932 0.5 1 867.4412 0.5 1 868.6874 1.0 1 870.7446 3.5 3 871.7239 2.0 2 872.1942 1.5 1 872.7478 1.0 1 875.0269 0.5 1 879.8245 1.0 1 881.9380 1.0 1 885.8777 0.5 1 889.0678 0.5 1 901.4512 0.5 1 906.1997 0.5 1 916.6415 0.5 1 920.2113 0.5 1 922.9094 0.5 1 927.0943 0.5 1 967.1155 0.5 1 1004.8737 0.5 1 1034.0366 0.5 1 1039.0874 0.5 1 //