MassBank Record: UT000520



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

ACCESSION: UT000520
RECORD_TITLE: Triacylglycerol 18:1-18:1-18:2; 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$NAME: Triacylglycerol 18:1-18:1-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C57H102O6 CH$EXACT_MASS: 882.76764 CH$SMILES: C(CCCC)CCCCCC=CCC=CCCC(=O)OCC(OC(=O)CCC=CCCCCCCCCCCCCC)COC(CCC=CCCCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h31,34,40-45,54H,4-30,32-33,35-39,46-53H2,1-3H3/b34-31-,43-40-,44-41-,45-42-
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$CHROMATOGRAPHY: RETENTION_TIME 61.543167 min AC$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 601.460999 MS$FOCUSED_ION: PRECURSOR_M/Z 900.8 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0udi-0000009000-98f00d8959a30e1977f9 PK$ANNOTATION: m/z num { type mass error(ppm) }* 337.2633 1 [{18:2}-OH]+ 337.27427 -32.5254576934854 339.2761 1 [{18:1}-OH]+ 339.28992 -40.732126672109 601.2353 1 [{18:1-18:2}-OH]+ 601.51959 -472.619686417764 601.4635 1 [{18:1-18:2}-OH]+ 601.51959 -93.2471708860557 601.6974 1 [{18:1-18:2}-OH]+ 601.51959 295.601345252982 601.8010 1 [{18:1-18:2}-OH]+ 601.51959 467.831812427008 603.3129 1 [{18:1-18:1}-OH]+ 603.53524 -368.396052565267 603.4993 1 [{18:1-18:1}-OH]+ 603.53524 -59.5491325412846 603.7289 1 [{18:1-18:1}-OH]+ 603.53524 320.876043625736 603.8332 1 [{18:1-18:1}-OH]+ 603.53524 493.691138896859 900.7257 1 [M+NH4]+ 900.80202 -84.7244991746463 900.8485 1 [M+NH4]+ 900.80202 51.5984633337901 PK$NUM_PEAK: 658 PK$PEAK: m/z int. rel.int. 201.9153 0.5 1 203.1706 2.0 1 204.1581 0.5 1 205.1742 3.0 1 206.1980 0.5 1 207.1832 1.0 1 208.0897 1.0 1 209.1220 0.5 1 209.6488 0.5 1 210.1452 0.5 1 211.8873 0.5 1 213.1752 0.5 1 214.2200 1.0 1 215.1535 1.0 1 217.1726 1.0 1 218.1441 1.0 1 219.1548 3.0 1 221.2211 2.0 1 222.2356 0.5 1 223.1677 1.5 1 224.1632 0.5 1 225.2387 0.5 1 227.1793 0.5 1 230.1993 0.5 1 231.1996 0.5 1 232.2101 0.5 1 235.1401 2.0 1 236.1510 0.5 1 237.2260 1.0 1 237.8985 0.5 1 238.7333 0.5 1 241.1634 1.0 1 242.4538 0.5 1 243.1690 3.5 2 244.7184 0.5 1 245.2094 40.0 19 246.2164 6.0 3 247.2291 8.5 4 248.2150 2.0 1 249.1522 1.0 1 250.2098 2.0 1 251.1274 4.0 2 252.5953 0.5 1 254.2573 0.5 1 256.2333 0.5 1 257.2070 1.0 1 259.1728 1.0 1 260.2427 0.5 1 260.6661 0.5 1 263.2210 76.0 37 263.5614 1.5 1 264.2224 8.0 4 265.2421 91.0 44 266.2423 13.0 6 268.4632 1.5 1 269.1889 0.5 1 270.0504 0.5 1 271.1867 1.0 1 272.2016 0.5 1 273.0362 2.5 1 273.5548 0.5 1 274.2460 0.5 1 274.6806 0.5 1 275.2222 1.0 1 276.8145 0.5 1 277.1976 1.0 1 278.2326 1.0 1 279.2482 2.5 1 280.2547 1.5 1 281.1158 0.5 1 282.2751 3.5 2 282.6891 0.5 1 283.2385 1.5 1 284.2667 1.5 1 285.2515 0.5 1 285.8758 0.5 1 286.5117 2.5 1 287.2308 1.0 1 288.1253 1.0 1 289.2224 2.5 1 289.9458 0.5 1 291.2675 2.5 1 292.2570 0.5 1 293.3290 2.0 1 294.2069 1.5 1 294.6969 0.5 1 295.1153 1.0 1 295.8515 1.0 1 296.6118 0.5 1 296.9623 0.5 1 299.4310 0.5 1 299.8666 0.5 1 301.2438 4.0 2 302.2123 1.0 1 303.2883 1.0 1 304.2215 0.5 1 305.1779 1.5 1 307.1093 3.0 1 308.6360 0.5 1 309.1284 1.5 1 310.6993 0.5 1 311.2470 1.0 1 312.2585 1.0 1 313.3381 1.5 1 314.3340 0.5 1 317.2551 1.5 1 318.0166 2.5 1 319.2459 26.0 12 320.2533 10.0 5 321.2603 9.0 4 322.2768 4.0 2 323.2724 1.0 1 324.2416 2.5 1 325.2393 0.5 1 327.2024 0.5 1 329.3463 1.0 1 330.7178 0.5 1 331.2536 0.5 1 331.9751 0.5 1 332.5509 0.5 1 333.2641 1.5 1 334.5915 1.5 1 335.2120 1.5 1 335.7024 0.5 1 336.2839 2.0 1 337.2633 28.0 13 338.2677 3.5 2 339.2761 105.0 50 340.2785 35.0 17 343.5071 1.0 1 344.2142 4.5 2 345.1133 3.0 1 347.4547 3.0 1 348.2636 1.5 1 349.3108 2.5 1 350.1846 1.5 1 351.2508 1.5 1 352.2450 0.5 1 352.7074 1.0 1 353.2908 1.0 1 353.9554 0.5 1 354.2879 0.5 1 355.4604 2.0 1 356.2963 0.5 1 356.6197 0.5 1 357.2570 0.5 1 360.5028 0.5 1 361.3318 1.0 1 362.4064 1.0 1 363.2325 1.0 1 365.2762 1.0 1 367.3411 2.0 1 368.3064 1.0 1 369.2832 1.0 1 370.8694 1.0 1 372.4435 1.0 1 373.3534 0.5 1 373.8501 1.5 1 374.3679 0.5 1 377.3028 2.0 1 379.2632 1.0 1 380.2962 1.0 1 381.4300 1.0 1 381.9268 0.5 1 382.2931 1.0 1 383.3302 0.5 1 385.3491 1.5 1 386.8606 0.5 1 387.3768 1.0 1 388.1992 1.0 1 389.3394 1.0 1 390.2273 0.5 1 390.8410 0.5 1 391.3387 1.0 1 392.2925 1.0 1 393.1891 2.0 1 394.3100 0.5 1 395.4130 1.5 1 397.4100 0.5 1 397.8477 0.5 1 398.4460 0.5 1 399.3442 0.5 1 400.4042 0.5 1 400.9723 0.5 1 401.3959 2.0 1 403.3667 1.0 1 405.3046 1.5 1 406.3077 0.5 1 407.9390 0.5 1 408.3122 1.0 1 409.3244 0.5 1 411.3634 1.0 1 412.3740 0.5 1 413.3749 1.0 1 415.3040 1.0 1 416.3521 1.0 1 417.3770 2.0 1 417.9268 0.5 1 418.3538 0.5 1 419.3509 1.0 1 420.3658 3.0 1 421.3232 1.5 1 423.6489 1.0 1 426.4085 0.5 1 429.3878 1.0 1 430.3980 0.5 1 431.3761 0.5 1 432.6002 0.5 1 433.3118 4.0 2 434.3783 1.0 1 435.3441 0.5 1 437.5924 0.5 1 439.3526 1.0 1 440.5037 1.0 1 441.3862 0.5 1 443.3231 0.5 1 445.3659 0.5 1 445.8972 0.5 1 446.4626 0.5 1 447.2663 3.0 1 449.3465 1.0 1 451.2382 0.5 1 457.3435 1.0 1 458.3517 0.5 1 459.3839 1.0 1 460.4059 0.5 1 461.4001 1.0 1 462.4147 1.5 1 463.3515 1.5 1 463.9049 0.5 1 464.6779 0.5 1 466.4223 0.5 1 466.8734 0.5 1 467.4173 0.5 1 471.3845 0.5 1 473.3453 1.0 1 474.1319 0.5 1 475.3802 1.0 1 476.2912 0.5 1 477.3405 2.0 1 478.3382 1.5 1 481.1645 0.5 1 485.1128 1.0 1 486.4128 1.5 1 489.3852 1.0 1 490.4162 0.5 1 491.4127 2.5 1 492.3745 1.0 1 493.3790 1.0 1 503.4414 3.0 1 504.3248 3.0 1 505.4335 1.0 1 506.4030 1.0 1 507.4457 0.5 1 509.4281 2.5 1 510.4675 3.0 1 511.5023 1.5 1 512.4513 0.5 1 512.8998 0.5 1 513.4578 0.5 1 517.4570 1.5 1 518.4237 1.5 1 519.4258 2.0 1 520.3170 1.0 1 521.1906 0.5 1 521.7041 0.5 1 522.5605 0.5 1 523.4543 0.5 1 524.7413 0.5 1 525.5020 0.5 1 526.2721 3.5 2 527.4699 13.5 6 528.4426 4.0 2 529.4861 1.0 1 530.4045 1.0 1 531.4305 3.0 1 533.4484 1.0 1 534.4628 1.0 1 535.4039 0.5 1 536.0360 0.5 1 536.4637 1.0 1 537.5059 1.0 1 538.4062 0.5 1 539.1146 0.5 1 539.4752 0.5 1 540.3959 0.5 1 542.7466 1.5 1 543.4495 1.0 1 543.9676 1.0 1 544.6984 0.5 1 545.4603 11.0 5 546.4950 3.0 1 546.8998 0.5 1 547.4446 3.0 1 548.5350 1.0 1 549.5868 1.5 1 553.7576 0.5 1 554.8795 0.5 1 555.4977 0.5 1 556.5330 0.5 1 557.3480 1.0 1 558.1003 0.5 1 559.4608 2.0 1 561.4851 2.5 1 562.5488 1.0 1 562.9297 0.5 1 563.4252 0.5 1 565.4606 1.0 1 566.4987 1.0 1 567.2635 1.0 1 569.4781 1.0 1 570.0787 0.5 1 572.7152 1.0 1 573.4705 38.5 19 574.4809 11.5 6 575.4907 11.5 6 576.4789 6.0 3 577.5302 1.0 1 578.3746 2.5 1 578.9207 0.5 1 579.8615 0.5 1 580.2741 1.5 1 581.4097 1.0 1 582.1845 0.5 1 583.5008 3.0 1 584.6481 1.0 1 585.6389 1.0 1 587.4750 5.0 2 588.5059 2.0 1 589.4642 2.0 1 591.8095 1.0 1 593.4388 1.0 1 595.8281 1.5 1 597.2142 1.5 1 597.3450 2.5 1 597.5152 3.0 1 597.7802 4.0 2 597.9515 3.0 1 598.2826 6.5 3 598.4586 9.0 4 598.7185 5.0 2 598.8940 8.5 4 599.0591 9.5 5 599.2166 11.5 6 599.4726 9.0 4 599.6552 9.5 5 599.7552 3.0 1 599.8742 13.0 6 600.0044 4.5 2 600.1324 10.5 5 600.2484 15.0 7 600.4764 30.5 15 600.6621 15.0 7 600.8419 15.5 7 601.0103 24.5 12 601.2353 26.5 13 601.4635 2079.0 999 601.6974 1.5 1 601.8010 18.0 9 601.9011 31.5 15 602.1578 20.5 10 602.2623 4.0 2 602.4898 1416.0 680 602.8643 26.5 13 602.9720 5.5 3 603.1714 21.0 10 603.3129 7.0 3 603.4993 1616.0 777 603.7289 13.5 6 603.8332 11.5 6 603.9963 16.0 8 604.1756 11.0 5 604.2850 8.0 4 604.5165 651.0 313 604.7181 7.0 3 604.9212 14.0 7 605.0473 14.0 7 605.2012 12.5 6 605.3276 4.0 2 605.5276 147.0 71 605.8709 6.5 3 606.0699 12.0 6 606.2257 6.5 3 606.3832 5.5 3 606.5401 13.5 6 606.7342 7.0 3 606.9819 4.0 2 607.1122 4.0 2 607.3513 4.0 2 607.4569 2.0 1 607.5735 3.0 1 607.6878 2.0 1 607.7921 5.0 2 608.0046 8.0 4 608.1675 4.5 2 608.9764 3.5 2 609.1736 6.0 3 609.3058 2.0 1 609.4313 4.0 2 609.6511 4.0 2 609.8609 2.0 1 609.9998 1.5 1 610.2511 1.5 1 610.6612 1.5 1 611.7730 2.0 1 611.8823 2.0 1 612.2101 1.5 1 612.9058 3.0 1 613.4295 1.5 1 613.6152 2.0 1 614.2255 1.5 1 614.3449 2.0 1 614.8757 2.0 1 615.5212 5.0 2 616.4866 4.0 2 616.7592 2.0 1 617.1814 3.0 1 617.4916 5.5 3 618.5289 4.0 2 619.0484 2.0 1 619.5122 8.0 4 620.1791 2.5 1 620.4979 3.0 1 621.5452 1.5 1 627.0166 1.5 1 629.5375 35.5 17 630.5529 17.5 8 631.5419 7.5 4 634.0142 1.0 1 634.6413 3.5 2 635.5478 5.5 3 636.9431 2.0 1 639.2060 5.5 3 640.1563 1.0 1 641.1591 2.0 1 642.0950 3.0 1 642.8583 2.0 1 643.5338 2.5 1 644.5892 1.5 1 645.5592 3.0 1 647.0497 2.0 1 649.1965 0.5 1 649.7068 2.5 1 650.6797 3.0 1 651.4015 1.0 1 651.9243 2.0 1 653.0218 2.0 1 654.3085 0.5 1 655.4173 6.0 3 656.6506 3.5 2 659.9322 3.0 1 663.2179 6.0 3 664.4548 0.5 1 664.9518 1.0 1 665.3936 1.0 1 666.1811 4.5 2 667.0934 0.5 1 667.9304 2.0 1 668.6708 1.5 1 669.3882 2.5 1 670.0930 1.5 1 670.8948 1.0 1 671.4011 1.0 1 671.8867 0.5 1 672.7086 2.5 1 673.5253 1.0 1 674.7320 2.5 1 675.4582 1.0 1 676.5106 2.5 1 677.0733 1.0 1 677.8954 1.0 1 678.7926 1.5 1 679.9602 0.5 1 680.5942 2.5 1 681.3082 2.0 1 681.9302 1.0 1 682.5035 0.5 1 683.3011 1.0 1 684.6313 0.5 1 685.3459 1.0 1 685.8365 0.5 1 686.5192 1.5 1 687.1131 0.5 1 687.4922 0.5 1 688.5454 1.5 1 689.5995 1.0 1 691.1329 0.5 1 693.2529 1.0 1 693.8662 1.0 1 695.6797 1.0 1 697.0714 0.5 1 697.4107 0.5 1 698.0471 0.5 1 698.8538 0.5 1 699.6324 0.5 1 700.6571 1.5 1 701.5455 3.0 1 702.8508 0.5 1 703.3477 0.5 1 704.6760 1.0 1 706.7028 0.5 1 707.5333 1.5 1 708.6755 3.0 1 709.7377 0.5 1 711.5790 1.5 1 713.1508 0.5 1 713.5870 2.0 1 714.6243 0.5 1 715.6445 2.0 1 716.5579 1.0 1 717.5973 1.0 1 719.5421 2.0 1 720.2603 0.5 1 723.4682 0.5 1 725.4714 0.5 1 726.1566 1.0 1 727.2318 0.5 1 727.7324 1.5 1 729.5438 1.0 1 730.2670 0.5 1 730.6578 1.5 1 732.0477 0.5 1 739.5126 1.0 1 742.6464 0.5 1 743.6097 1.0 1 744.5809 2.0 1 746.6789 0.5 1 747.5569 0.5 1 749.7545 0.5 1 750.1503 0.5 1 750.5903 0.5 1 750.9717 0.5 1 753.6151 1.0 1 754.6517 1.0 1 755.5565 0.5 1 756.3661 0.5 1 756.6754 0.5 1 757.6035 1.0 1 758.5146 2.5 1 759.6386 1.0 1 760.6720 1.0 1 761.1592 0.5 1 761.5581 0.5 1 767.6949 1.0 1 768.3701 0.5 1 769.6766 0.5 1 770.7465 0.5 1 771.5790 1.0 1 772.6652 1.0 1 774.6558 1.5 1 781.8153 1.0 1 785.6750 2.0 1 786.6132 1.5 1 787.6797 0.5 1 788.3561 0.5 1 791.1246 0.5 1 791.6367 0.5 1 792.3148 0.5 1 793.8980 0.5 1 795.4828 0.5 1 796.5554 0.5 1 799.6826 2.0 1 800.7163 1.0 1 801.5953 0.5 1 806.6208 0.5 1 810.7011 0.5 1 813.6460 0.5 1 819.8125 0.5 1 827.8036 0.5 1 828.2658 0.5 1 835.1060 0.5 1 835.8179 0.5 1 840.4525 0.5 1 841.8268 1.0 1 844.8821 0.5 1 848.5433 1.0 1 853.0255 0.5 1 860.6265 0.5 1 861.4121 0.5 1 863.6371 1.0 1 864.4948 1.0 1 865.2191 0.5 1 865.7292 23.5 11 865.8361 3.0 1 866.2747 0.5 1 866.7295 14.0 7 866.8302 2.0 1 867.7251 2.0 1 868.8137 1.0 1 869.3503 0.5 1 869.6976 0.5 1 871.5460 0.5 1 872.4314 0.5 1 877.3646 1.0 1 878.2291 3.0 1 879.6042 4.0 2 880.6425 0.5 1 881.1829 1.0 1 883.7367 104.0 50 883.9505 1.5 1 884.7503 73.0 35 884.9073 5.5 3 885.7309 25.5 12 885.8705 5.5 3 888.3628 3.0 1 889.4111 2.0 1 889.8502 0.5 1 890.2816 0.5 1 891.1284 0.5 1 891.7252 1.5 1 894.2798 0.5 1 895.2728 0.5 1 895.6734 0.5 1 896.4908 0.5 1 898.6884 0.5 1 899.2181 1.0 1 900.7257 7.0 3 900.8485 3.0 1 901.7647 8.0 4 901.9129 3.5 2 902.7699 2.5 1 903.9028 2.5 1 905.5229 0.5 1 908.4575 0.5 1 910.4759 0.5 1 910.9767 0.5 1 915.5234 0.5 1 915.9608 0.5 1 916.3984 0.5 1 916.9171 0.5 1 921.7224 0.5 1 923.3324 1.0 1 925.6766 0.5 1 929.7372 0.5 1 934.4614 0.5 1 936.0823 0.5 1 946.9251 0.5 1 947.7326 0.5 1 954.7011 0.5 1 956.7701 0.5 1 959.0569 0.5 1 959.7037 0.5 1 960.4503 0.5 1 963.4891 0.5 1 964.5364 0.5 1 969.6314 0.5 1 970.1816 0.5 1 971.2659 0.5 1 980.2469 0.5 1 983.7536 0.5 1 991.3418 0.5 1 992.0499 0.5 1 1008.5261 0.5 1 1012.4064 0.5 1 1025.5321 0.5 1 1042.8185 0.5 1 1046.5911 0.5 1 1046.9375 0.5 1 //