MassBank Record: UT000508



 Triacylglycerol 18:0-18:1-18:1; LC-ESI-QTOF; MS; mouse WAT 
Mass Spectrum
Chemical Structure

ACCESSION: UT000508
RECORD_TITLE: Triacylglycerol 18:0-18:1-18:1; 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$NAME: Triacylglycerol 18:0-18:1-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C57H106O6 CH$EXACT_MASS: 886.79894 CH$SMILES: C(CCCCCCCCC)CCCC=CCCC(=O)OC(COC(CCC=CCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C57H106O6/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/h40,42-43,45,54H,4-39,41,44,46-53H2,1-3H3/b43-40-,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$CHROMATOGRAPHY: RETENTION_TIME 67.698502 min AC$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 605.512085 MS$FOCUSED_ION: PRECURSOR_M/Z 904.8 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0pb9-0000019000-b23440b62b5aaa85e525 PK$ANNOTATION: m/z num { type mass error(ppm) }* 339.2778 1 [{18:1}-OH]+ 339.28992 -35.7216624648964 341.2922 1 [{18:0}-OH]+ 341.30557 -39.1731081330111 603.2691 1 [{18:1-18:1}-OH]+ 603.53524 -440.968451154673 603.5016 1 [{18:1-18:1}-OH]+ 603.53524 -55.7382531631313 603.8302 1 [{18:1-18:1}-OH]+ 603.53524 488.720426664641 605.3145 1 [{18:0-18:1}-OH]+ 605.55089 -390.371814993169 605.5103 1 [{18:0-18:1}-OH]+ 605.55089 -67.0298742355939 605.8341 1 [{18:0-18:1}-OH]+ 605.55089 467.689841889348 904.7754 1 [M+NH4]+ 904.83332 -64.0117894862308 904.8785 1 [M+NH4]+ 904.83332 49.9318482215852 PK$NUM_PEAK: 377 PK$PEAK: m/z int. rel.int. 208.3871 0.5 1 209.1684 1.0 1 211.0232 0.5 1 212.1992 0.5 1 219.1892 0.5 1 223.1383 0.5 1 223.8667 0.5 1 224.2193 0.5 1 225.1664 0.5 1 227.1147 0.5 1 237.1875 3.0 2 238.3654 1.0 1 239.2134 2.5 2 239.8597 0.5 1 240.2123 2.0 1 244.5090 0.5 1 245.2170 1.0 1 246.6107 1.0 1 247.2221 12.0 9 248.2446 2.0 1 248.7890 0.5 1 249.2410 2.0 1 249.9304 0.5 1 250.9556 0.5 1 252.7314 0.5 1 257.2628 0.5 1 262.7362 0.5 1 263.1964 1.0 1 263.6830 0.5 1 264.3486 2.0 1 265.2385 34.0 24 266.2453 3.5 3 267.2550 11.0 8 267.8728 0.5 1 268.2936 1.0 1 269.6107 1.0 1 270.6491 1.0 1 271.0632 0.5 1 275.2066 2.0 1 275.7554 1.0 1 276.3692 0.5 1 277.1263 0.5 1 278.4113 0.5 1 279.2428 0.5 1 282.2781 3.0 2 282.9142 0.5 1 283.2385 1.0 1 284.2982 1.0 1 285.2153 1.5 1 286.5824 1.0 1 290.4566 0.5 1 293.2857 9.0 6 294.3018 1.0 1 295.2425 1.5 1 295.9436 1.0 1 299.0790 0.5 1 301.2125 0.5 1 303.1298 0.5 1 306.3357 0.5 1 309.2289 0.5 1 312.2585 0.5 1 313.2623 2.0 1 314.2391 1.0 1 319.2610 1.0 1 319.9885 1.0 1 320.4771 0.5 1 321.2731 3.5 3 321.9261 0.5 1 322.2576 2.0 1 323.2596 1.5 1 332.8342 0.5 1 334.3891 0.5 1 336.0458 0.5 1 338.0807 1.0 1 339.2778 23.0 16 339.7119 1.0 1 340.2895 3.0 2 341.2922 11.0 8 342.3133 2.5 2 343.3284 0.5 1 344.5498 0.5 1 344.9176 0.5 1 345.8131 0.5 1 348.6566 0.5 1 349.2768 1.0 1 350.3282 0.5 1 351.3178 1.5 1 352.3153 0.5 1 355.4579 1.0 1 359.3042 1.5 1 367.3086 3.0 2 368.2499 0.5 1 368.7740 0.5 1 369.2986 0.5 1 374.2022 0.5 1 375.8093 0.5 1 391.3704 0.5 1 410.2783 0.5 1 419.4277 0.5 1 421.2829 0.5 1 453.1738 0.5 1 463.6052 1.0 1 467.3594 0.5 1 490.1199 0.5 1 497.0965 1.0 1 505.4396 1.0 1 506.3970 0.5 1 510.0422 0.5 1 519.3770 1.0 1 521.4717 1.0 1 522.4749 1.5 1 523.4666 1.0 1 525.5266 0.5 1 526.3616 0.5 1 529.4369 1.0 1 530.4517 1.5 1 531.4963 2.0 1 533.6214 0.5 1 535.3915 0.5 1 537.5246 0.5 1 538.4808 0.5 1 541.3795 0.5 1 547.4551 1.5 1 548.4326 1.5 1 549.0807 0.5 1 549.4579 8.0 6 550.4866 2.0 1 550.8510 0.5 1 551.4418 1.5 1 552.4858 1.0 1 558.5304 0.5 1 559.4671 0.5 1 561.4952 1.0 1 565.9062 0.5 1 567.0786 1.0 1 569.0822 1.0 1 569.6698 0.5 1 571.3835 0.5 1 571.7291 0.5 1 572.1644 0.5 1 573.1613 5.0 4 575.4825 31.0 22 575.6147 2.5 2 576.4757 6.0 4 577.4978 394.0 282 577.8134 2.0 1 578.3669 1.5 1 578.4977 143.0 102 578.6602 4.5 3 579.5041 40.0 29 579.9904 1.5 1 580.5322 3.0 2 585.2715 5.5 4 586.6564 1.0 1 587.0974 1.0 1 587.5451 2.0 1 588.0255 0.5 1 588.5968 1.0 1 589.4415 1.0 1 590.0544 3.5 3 590.9177 1.0 1 591.5263 2.0 1 592.6174 1.0 1 595.0028 3.0 2 595.8717 1.5 1 596.3706 2.0 1 600.7732 2.5 2 601.0015 4.5 3 601.1049 4.0 3 601.2825 7.5 5 601.7368 5.0 4 601.9010 3.0 2 602.1965 6.5 5 602.3309 4.5 3 602.4962 5.0 4 602.6336 9.5 7 602.7397 3.0 2 602.8916 8.5 6 603.0503 10.5 8 603.1594 2.0 1 603.2691 5.0 4 603.5016 933.0 667 603.8302 14.0 10 603.9711 14.0 10 604.2332 8.5 6 604.3400 1.5 1 604.5135 467.0 334 604.8353 14.5 10 605.0363 8.5 6 605.1819 8.0 6 605.3145 4.0 3 605.5103 1396.5 999 605.8341 26.0 19 606.0216 15.0 11 606.2016 15.5 11 606.5311 815.0 583 606.8035 16.0 11 606.9595 15.0 11 607.0875 6.0 4 607.2511 10.0 7 607.5386 145.0 104 607.7615 6.0 4 607.8929 13.0 9 608.0631 7.0 5 608.1631 3.0 2 608.2985 6.0 4 608.4624 3.0 2 608.5729 17.0 12 608.8411 10.5 8 608.9721 6.0 4 609.1311 3.5 3 609.2661 4.0 3 609.4049 3.0 2 609.7005 5.5 4 609.8015 1.5 1 610.0923 2.5 2 610.2577 2.0 1 610.4892 1.5 1 610.7405 3.0 2 611.1078 2.0 1 611.3228 1.5 1 611.4552 1.5 1 611.5744 1.5 1 612.0578 2.0 1 612.2101 2.0 1 612.5811 1.5 1 614.1591 1.5 1 614.7895 3.0 2 617.1215 1.5 1 617.6404 1.5 1 620.9147 2.0 1 629.9964 1.5 1 631.5384 330.0 236 631.6908 2.5 2 632.1013 2.0 1 632.4009 4.0 3 632.5528 128.0 92 632.8082 4.5 3 633.0148 3.0 2 633.4498 4.0 3 633.5616 39.0 28 633.6840 3.0 2 634.5291 9.5 7 636.9227 1.5 1 638.2983 9.5 7 639.6416 1.0 1 640.2495 4.0 3 641.7422 2.0 1 642.4885 1.0 1 643.0246 1.0 1 643.5067 1.5 1 643.9142 0.5 1 644.4034 1.0 1 646.0642 4.5 3 647.2097 2.0 1 648.3262 5.5 4 649.9443 5.0 4 650.8891 1.0 1 651.2170 0.5 1 651.9304 2.5 2 652.8530 1.5 1 653.4323 1.0 1 654.3144 3.5 3 655.1808 1.5 1 655.7391 2.5 2 656.7932 2.0 1 657.8358 2.5 2 658.5610 1.0 1 659.6332 1.5 1 660.3519 2.0 1 661.2361 2.0 1 662.4758 1.0 1 663.2041 1.5 1 663.7374 1.0 1 664.4962 0.5 1 665.0346 0.5 1 665.4765 0.5 1 666.3987 2.0 1 667.2871 1.0 1 667.9234 0.5 1 668.4355 0.5 1 669.3989 3.5 3 671.1884 1.5 1 671.9885 1.5 1 673.2961 1.0 1 673.9562 0.5 1 675.1381 0.5 1 675.5834 0.5 1 676.1610 1.0 1 676.8991 1.0 1 677.8781 2.0 1 678.8089 1.0 1 679.3088 1.5 1 680.0510 1.0 1 680.7701 0.5 1 681.4242 2.5 2 682.6435 1.5 1 683.1750 0.5 1 684.0430 0.5 1 685.1638 0.5 1 685.9067 0.5 1 686.9448 0.5 1 687.6114 1.0 1 687.9766 1.0 1 689.2902 1.0 1 689.7402 0.5 1 690.5701 0.5 1 691.4426 0.5 1 692.1326 0.5 1 692.6117 0.5 1 693.7817 0.5 1 695.7292 0.5 1 698.1250 2.0 1 702.2405 0.5 1 703.8732 0.5 1 704.2568 0.5 1 704.8964 0.5 1 707.2579 0.5 1 708.2979 0.5 1 709.1387 0.5 1 710.5653 0.5 1 713.0936 0.5 1 713.7372 0.5 1 714.5527 0.5 1 715.7698 0.5 1 719.1400 0.5 1 719.4415 0.5 1 720.1022 0.5 1 722.8923 0.5 1 726.9719 0.5 1 728.6475 0.5 1 729.5582 0.5 1 731.7146 0.5 1 732.5983 0.5 1 732.9172 0.5 1 735.1946 0.5 1 740.4885 0.5 1 744.8658 0.5 1 746.1962 0.5 1 750.7809 0.5 1 759.0190 0.5 1 759.4320 0.5 1 761.6617 0.5 1 766.9014 0.5 1 774.9141 0.5 1 812.5163 0.5 1 818.7397 0.5 1 845.4270 0.5 1 863.9754 0.5 1 868.9557 0.5 1 869.7475 6.5 5 870.7769 3.0 2 871.7555 2.0 1 872.6687 2.0 1 874.5360 0.5 1 875.2487 0.5 1 882.7093 0.5 1 887.7671 12.0 9 888.8031 9.5 7 889.7903 4.0 3 890.3774 0.5 1 890.7449 0.5 1 895.7535 0.5 1 896.2664 0.5 1 903.6871 0.5 1 904.7754 5.0 4 904.8785 1.5 1 905.7775 2.5 2 906.8042 2.0 1 908.4360 1.5 1 914.0336 0.5 1 928.6274 0.5 1 931.0029 1.0 1 934.8214 0.5 1 951.2137 0.5 1 963.0571 0.5 1 1023.2016 0.5 1 //