MassBank Record: UT000505



 Triacylglycerol 18:1-18:1-20:4; LC-ESI-QTOF; MS; mouse WAT 
Mass Spectrum
Chemical Structure

ACCESSION: UT000505
RECORD_TITLE: Triacylglycerol 18:1-18:1-20:4; 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$NAME: Triacylglycerol 18:1-18:1-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C59H102O6 CH$EXACT_MASS: 906.76764 CH$SMILES: C(CC=CCCC(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COC(CCC=CCC=CCC=CCC=CCCCCCC)=O)=O)CCCCCCCCCCC CH$IUPAC: InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h19,22,28-29,34,37,42-47,56H,4-18,20-21,23-27,30-33,35-36,38-41,48-55H2,1-3H3/b22-19-,29-28-,37-34-,45-42-,46-43-,47-44-
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$CHROMATOGRAPHY: RETENTION_TIME 59.452835 min AC$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 578.495667 MS$FOCUSED_ION: PRECURSOR_M/Z 924.8 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-004i-0021059001-d0c2ce98adbb963a5795 PK$ANNOTATION: m/z num { type mass error(ppm) }* 339.2495 1 [{18:1}-OH]+ 339.28992 -119.131154854183 361.2962 1 [{20:4}-OH]+ 361.27427 60.7018041998883 603.5317 1 [{18:1-18:1}-OH]+ 603.53524 -5.86544043400617 625.4941 1 [{18:1-20:4}-OH]+ 625.51959 -40.7501226300374 924.6995 1 [M+NH4]+ 924.80202 -110.856159245875 PK$NUM_PEAK: 454 PK$PEAK: m/z int. rel.int. 200.3929 1.0 8 200.7758 0.5 4 201.1553 2.0 16 202.1626 1.0 8 203.1343 1.0 8 204.2308 1.0 8 205.1845 0.5 4 206.5287 0.5 4 207.3336 1.0 8 207.8697 0.5 4 209.7806 0.5 4 211.1496 2.0 16 212.0120 0.5 4 213.1595 0.5 4 214.1612 1.0 8 215.1849 1.0 8 216.1717 1.0 8 217.1805 0.5 4 219.1812 0.5 4 220.2208 0.5 4 220.5706 0.5 4 222.1637 0.5 4 223.1823 2.0 16 224.1552 0.5 4 225.1503 1.5 12 226.1315 1.0 8 227.1605 4.5 36 228.1891 1.0 8 229.1850 2.0 16 230.2129 1.5 12 237.1559 0.5 4 238.1670 1.0 8 239.2134 2.5 20 239.7229 1.0 8 240.2330 1.0 8 241.1966 1.0 8 242.1455 1.0 8 243.1880 1.0 8 244.0070 0.5 4 245.2044 1.5 12 245.6070 0.5 4 246.2283 1.0 8 247.2312 2.0 16 247.8609 0.5 4 248.2403 1.0 8 250.2225 1.0 8 251.1691 3.0 24 252.1955 1.0 8 253.1827 0.5 4 254.1890 0.5 4 255.1716 1.0 8 256.1790 1.5 12 257.1655 1.5 12 259.2072 0.5 4 261.1980 4.0 32 262.1984 1.5 12 263.2225 3.5 28 264.2021 1.5 12 265.2358 6.0 48 266.2715 2.0 16 267.2422 1.0 8 268.2059 1.0 8 268.8727 0.5 4 269.1977 1.0 8 270.2265 1.0 8 270.6315 0.5 4 271.2428 5.5 44 272.2016 0.5 4 272.8468 0.5 4 273.2449 1.0 8 274.2726 0.5 4 274.8759 0.5 4 275.2399 1.0 8 276.2892 0.5 4 277.2006 1.5 12 278.2773 0.5 4 279.1801 0.5 4 280.2099 0.5 4 281.1039 1.5 12 282.2481 0.5 4 283.2294 1.0 8 284.2034 1.0 8 285.2515 0.5 4 286.3376 0.5 4 287.2081 2.0 16 288.0526 0.5 4 288.5616 0.5 4 289.2382 7.5 60 289.6177 0.5 4 290.2833 1.0 8 290.6026 0.5 4 291.2327 1.0 8 292.2308 4.0 32 293.2116 5.0 40 294.2191 2.0 16 295.2210 1.0 8 296.2062 1.0 8 297.2392 1.0 8 297.6455 0.5 4 298.2832 0.5 4 298.8013 0.5 4 299.1531 0.5 4 309.2900 1.0 8 310.2088 0.5 4 311.2194 6.0 48 311.6313 1.5 12 312.2313 8.0 64 312.8360 0.5 4 313.2542 6.5 52 313.7552 0.5 4 314.2486 3.0 24 315.4243 2.0 16 316.2640 0.5 4 316.7975 0.5 4 317.2264 1.5 12 317.6367 0.5 4 318.2413 1.5 12 318.8306 0.5 4 319.2419 2.5 20 319.8352 0.5 4 320.5059 0.5 4 321.2156 1.0 8 322.2208 1.5 12 323.2484 1.0 8 324.4769 0.5 4 325.1717 1.0 8 325.9543 0.5 4 327.2654 1.0 8 328.2298 0.5 4 329.2589 0.5 4 335.2120 1.0 8 336.5172 0.5 4 337.2640 6.0 48 338.2677 0.5 4 339.2495 9.5 77 340.2697 4.0 32 340.8231 0.5 4 341.4303 2.5 20 342.2876 0.5 4 343.2442 1.0 8 345.2757 3.0 24 345.6290 1.0 8 346.3566 4.5 36 347.2684 1.0 8 347.6975 0.5 4 348.1969 1.0 8 349.2493 2.0 16 353.8244 0.5 4 356.5490 0.5 4 359.0201 0.5 4 360.2690 0.5 4 361.2962 0.5 4 362.9060 0.5 4 363.2937 1.5 12 364.2843 0.5 4 365.2558 1.0 8 366.7103 0.5 4 367.2744 1.5 12 368.2575 4.0 32 369.2884 0.5 4 371.2459 0.5 4 372.2988 0.5 4 373.3120 0.5 4 374.2903 1.0 8 374.6166 0.5 4 381.3306 0.5 4 382.3036 0.5 4 383.2988 0.5 4 383.8126 0.5 4 386.3658 1.0 8 387.2925 0.5 4 389.1598 0.5 4 394.2179 3.0 24 395.2941 1.0 8 397.3352 0.5 4 398.7347 0.5 4 399.3389 1.0 8 407.3120 0.5 4 409.2919 0.5 4 411.3580 1.0 8 412.3414 0.5 4 413.3096 0.5 4 417.2922 0.5 4 419.2961 0.5 4 427.3267 0.5 4 433.3021 0.5 4 435.4669 0.5 4 439.3525 0.5 4 440.3182 0.5 4 449.3522 0.5 4 451.9209 0.5 4 453.3904 0.5 4 454.4284 0.5 4 464.2971 0.5 4 467.3709 0.5 4 468.3901 0.5 4 469.3524 0.5 4 471.4077 0.5 4 473.3627 0.5 4 473.7239 0.5 4 476.3846 1.0 8 480.4131 1.0 8 485.3664 0.5 4 486.4522 0.5 4 487.3146 0.5 4 489.3260 0.5 4 490.6060 0.5 4 491.3652 0.5 4 493.4682 0.5 4 499.3851 1.5 12 501.3853 0.5 4 501.7569 0.5 4 502.3868 1.0 8 504.5432 0.5 4 506.3849 0.5 4 507.4457 0.5 4 509.4377 1.0 8 513.3607 0.5 4 515.3845 1.5 12 516.4222 0.5 4 517.4448 0.5 4 518.4075 0.5 4 521.4473 0.5 4 523.3808 1.0 8 524.3979 0.5 4 525.4254 2.0 16 526.3984 0.5 4 527.4246 1.0 8 530.4846 0.5 4 531.4470 0.5 4 532.4966 0.5 4 533.4484 1.5 12 534.4753 1.0 8 535.4474 1.0 8 537.4129 0.5 4 541.4169 1.0 8 543.0126 0.5 4 543.3372 0.5 4 546.5368 1.0 8 549.4948 0.5 4 550.4929 1.0 8 551.0522 0.5 4 551.4460 3.0 24 552.5135 2.5 20 553.4553 2.0 16 554.4340 1.5 12 555.4851 1.0 8 558.0118 0.5 4 559.3659 0.5 4 561.0005 0.5 4 567.1169 0.5 4 568.7246 0.5 4 569.4185 1.5 12 569.8998 0.5 4 570.4666 1.5 12 571.5051 1.0 8 573.5228 1.5 12 574.0871 0.5 4 574.7736 2.0 16 575.5119 1.5 12 577.5094 66.0 532 578.5014 124.0 999 579.3975 1.5 12 579.4992 37.0 298 580.5095 6.0 48 582.3123 4.5 36 583.2508 2.0 16 584.0851 1.0 8 584.6417 1.5 12 585.1725 1.0 8 585.7167 0.5 4 587.2207 1.0 8 587.5970 0.5 4 588.1942 0.5 4 589.4544 0.5 4 590.3907 1.5 12 592.1093 0.5 4 592.6087 1.5 12 594.7830 0.5 4 595.5536 0.5 4 595.8673 0.5 4 596.4424 2.0 16 597.4505 15.5 125 598.4758 9.5 77 599.4527 13.0 105 600.5049 6.5 52 601.4974 70.5 568 601.6448 1.5 12 602.5022 23.0 185 603.5317 11.5 93 604.6121 3.0 24 605.2354 1.0 8 606.0656 0.5 4 606.6808 1.5 12 607.4899 1.5 12 608.4998 1.0 8 609.4049 0.5 4 610.0989 1.0 8 611.2435 0.5 4 611.8393 0.5 4 612.1572 0.5 4 613.4825 1.5 12 614.1458 0.5 4 614.5439 0.5 4 615.0882 0.5 4 616.4434 1.0 8 616.8954 1.0 8 617.4641 2.0 16 618.0396 0.5 4 618.3724 0.5 4 618.7319 1.0 8 619.2247 0.5 4 620.0022 1.5 12 620.5045 0.5 4 621.1449 0.5 4 622.0359 2.0 16 623.5103 10.0 81 624.3649 2.0 16 624.4903 35.0 282 624.6057 1.5 12 625.4941 75.0 604 626.4805 13.0 105 626.6547 1.5 12 627.3921 2.5 20 627.5047 78.0 628 628.0493 1.5 12 628.5224 24.0 193 629.4321 3.0 24 629.5379 23.5 189 630.5120 7.0 56 633.4414 0.5 4 633.7648 1.0 8 635.5408 1.5 12 636.6977 3.0 24 638.6806 0.5 4 639.4927 0.5 4 639.9486 1.5 12 640.6171 0.5 4 641.5714 2.5 20 642.5518 1.5 12 643.4795 2.5 20 644.5019 2.0 16 645.1919 0.5 4 645.5048 1.0 8 645.8721 0.5 4 646.5209 3.0 24 647.6286 1.0 8 648.1873 1.0 8 648.6645 0.5 4 649.0601 0.5 4 649.5133 13.5 109 650.4845 21.5 173 651.4934 11.0 89 652.4285 4.0 32 653.5555 1.0 8 654.5756 2.0 16 655.5692 1.0 8 656.2410 0.5 4 656.7624 0.5 4 657.7872 1.5 12 658.5198 0.5 4 659.7982 0.5 4 660.1283 1.0 8 660.7475 0.5 4 664.7585 0.5 4 665.5594 0.5 4 666.3331 0.5 4 666.8929 1.0 8 668.4771 0.5 4 669.5433 0.5 4 670.5413 0.5 4 672.5183 1.0 8 674.7764 0.5 4 676.7947 0.5 4 677.8118 0.5 4 678.4183 1.0 8 679.8974 1.0 8 685.1357 0.5 4 685.5983 1.0 8 686.6501 1.5 12 687.5342 1.0 8 689.9440 1.0 8 690.4082 1.0 8 695.1080 0.5 4 698.4857 0.5 4 702.3683 0.5 4 703.0070 0.5 4 703.9159 0.5 4 707.3434 0.5 4 709.4667 0.5 4 709.8376 0.5 4 713.1508 0.5 4 718.0635 0.5 4 721.1659 0.5 4 723.7275 0.5 4 726.7120 0.5 4 730.5709 0.5 4 737.5920 0.5 4 743.4856 1.0 8 749.6224 0.5 4 750.7369 0.5 4 753.7032 0.5 4 754.5855 1.0 8 755.6154 0.5 4 765.5676 0.5 4 768.6817 0.5 4 775.0185 0.5 4 783.6877 0.5 4 786.6732 0.5 4 791.6216 0.5 4 795.6866 1.0 8 797.6324 2.0 16 800.6406 0.5 4 809.6116 1.0 8 810.5183 0.5 4 811.6009 0.5 4 816.4586 0.5 4 824.6486 0.5 4 825.6945 0.5 4 827.6495 0.5 4 832.7095 0.5 4 833.6368 0.5 4 837.6609 1.0 8 858.9781 0.5 4 865.7705 0.5 4 871.7198 0.5 4 872.3997 0.5 4 888.6634 1.5 12 889.7224 2.5 20 890.7209 4.0 32 891.7199 1.0 8 892.8181 1.5 12 906.6873 2.0 16 906.7962 1.5 12 907.7205 20.5 165 907.8565 2.0 16 908.5705 1.5 12 908.7275 11.0 89 909.7598 3.0 24 910.3184 2.0 16 911.0253 3.0 24 913.4186 0.5 4 914.0659 0.5 4 923.3323 0.5 4 923.8611 2.0 16 924.6995 2.0 16 925.8232 3.5 28 926.8281 1.5 12 927.8934 1.0 8 929.8352 0.5 4 930.5537 0.5 4 963.7550 0.5 4 989.6231 0.5 4 1016.1920 0.5 4 //