MassBank Record: UT000557



 Triacylglycerol 15:0-18:1-18:2; LC-ESI-QTOF; MS; mouse WAT 
Mass Spectrum
Chemical Structure

ACCESSION: UT000557
RECORD_TITLE: Triacylglycerol 15:0-18:1-18:2; 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$NAME: Triacylglycerol 15:0-18:1-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C54H98O6 CH$EXACT_MASS: 842.73634 CH$SMILES: C(CC=CCCC(OC(COC(CCC=CCC=CCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCC)=O)CCCCCCCCCCC CH$IUPAC: InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h29,32,38-39,41-42,51H,4-28,30-31,33-37,40,43-50H2,1-3H3/b32-29-,41-38-,42-39-
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$CHROMATOGRAPHY: RETENTION_TIME 60.427166 min AC$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 563.463379 MS$FOCUSED_ION: PRECURSOR_M/Z 860.7 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-03di-0000091000-9ab83048b90753dd6acd PK$ANNOTATION: m/z num { type mass error(ppm) }* 299.2457 1 [{15:0}-OH]+ 299.25862 -43.1733595510407 337.2719 1 [{18:2}-OH]+ 337.27427 -7.0269220358401 339.2769 1 [{18:1}-OH]+ 339.28992 -38.374261162793 561.4617 1 [{15:0-18:2}-OH]+ 561.48829 -47.3562859165872 561.7744 1 [{15:0-18:2}-OH]+ 561.48829 509.556486031094 563.4727 1 [{15:0-18:1}-OH]+ 563.50394 -55.4388315366731 563.7602 1 [{15:0-18:1}-OH]+ 563.50394 454.761682766781 601.4879 1 [{18:1-18:2}-OH]+ 601.51959 -52.6832384628171 601.7981 1 [{18:1-18:2}-OH]+ 601.51959 463.010689311021 860.6108 1 [M+NH4]+ 860.77072 -185.786988665161 PK$NUM_PEAK: 373 PK$PEAK: m/z int. rel.int. 203.1725 0.5 1 205.5834 0.5 1 207.1601 0.5 1 208.0627 0.5 1 209.1375 0.5 1 210.1297 0.5 1 211.1632 0.5 1 213.1595 0.5 1 217.1757 2.5 5 219.1931 1.0 2 220.1970 1.5 3 221.1733 2.0 4 223.1703 0.5 1 225.2055 8.0 14 226.2442 1.5 3 231.3176 1.0 2 233.2147 3.0 5 234.2051 0.5 1 234.8447 0.5 1 235.1976 2.5 5 235.7645 0.5 1 237.2054 3.0 5 238.2124 0.5 1 239.2300 5.5 10 240.2413 0.5 1 241.2299 1.0 2 242.2246 1.0 2 243.1713 0.5 1 244.3835 0.5 1 245.2131 15.0 27 246.2031 1.0 2 247.2257 2.5 5 248.2404 0.5 1 249.1903 2.0 4 250.1844 1.0 2 250.6249 0.5 1 251.2218 10.5 19 252.2465 1.0 2 253.2381 2.0 4 254.2232 0.5 1 255.1716 0.5 1 255.8563 1.0 2 256.3019 0.5 1 259.1986 0.5 1 261.2024 1.0 2 262.8490 0.5 1 263.2165 19.0 34 264.2293 5.0 9 265.2329 4.5 8 266.2410 2.0 4 267.2247 0.5 1 268.5480 0.5 1 269.2680 0.5 1 270.2155 2.0 4 271.2572 1.0 2 272.5108 0.5 1 273.3158 1.0 2 275.2932 0.5 1 276.2357 0.5 1 277.2110 1.0 2 278.3443 1.0 2 279.2159 1.0 2 280.2189 1.0 2 281.2864 0.5 1 282.2661 0.5 1 283.2565 1.5 3 285.2334 0.5 1 288.9347 0.5 1 289.4082 1.0 2 291.3333 2.0 4 293.2327 1.0 2 294.7245 0.5 1 296.7593 0.5 1 297.1192 0.5 1 299.2457 4.5 8 300.2608 2.0 4 301.2357 2.0 4 302.0866 1.0 2 305.2496 0.5 1 307.2453 1.0 2 308.2222 0.5 1 311.2517 2.0 4 312.5803 0.5 1 313.2459 7.5 14 314.2581 2.5 5 315.2251 2.5 5 315.8737 0.5 1 317.2150 2.5 5 318.2477 1.0 2 319.2466 6.0 11 320.2830 4.0 7 320.8607 0.5 1 321.2348 1.0 2 322.2816 1.0 2 323.2243 0.5 1 325.2721 5.0 9 326.3023 1.0 2 327.2993 1.5 3 328.2929 1.0 2 329.2589 0.5 1 329.8615 0.5 1 331.2926 0.5 1 333.3032 0.5 1 334.8592 0.5 1 335.2218 1.0 2 336.2422 0.5 1 337.2719 12.5 23 338.2578 3.0 5 339.2769 11.0 20 339.7465 0.5 1 340.7260 6.0 11 342.4659 0.5 1 343.9041 0.5 1 345.8530 0.5 1 346.7796 0.5 1 349.2501 1.5 3 353.3445 1.5 3 355.2560 0.5 1 357.2975 0.5 1 373.3120 0.5 1 375.3009 0.5 1 379.3153 1.0 2 380.2231 0.5 1 393.3112 1.0 2 395.2994 0.5 1 396.4393 0.5 1 402.4209 0.5 1 405.4016 0.5 1 406.5668 0.5 1 407.2148 0.5 1 410.9617 0.5 1 413.3531 0.5 1 415.4349 1.0 2 420.3274 0.5 1 421.4588 1.0 2 426.3975 0.5 1 428.2126 0.5 1 435.2770 0.5 1 437.3796 0.5 1 446.3722 0.5 1 447.3455 1.0 2 457.4008 0.5 1 458.3402 0.5 1 461.3023 1.0 2 462.3955 0.5 1 463.3631 0.5 1 465.3822 1.0 2 469.4104 1.0 2 470.9545 0.5 1 472.4196 0.5 1 477.3668 0.5 1 479.3985 1.0 2 480.5891 0.5 1 484.4704 0.5 1 485.3959 1.0 2 487.4447 1.0 2 488.4500 1.0 2 489.2944 1.5 3 491.4008 0.5 1 495.4445 0.5 1 496.4103 0.5 1 499.4210 0.5 1 500.4625 0.5 1 501.4691 1.0 2 503.4374 0.5 1 503.8459 0.5 1 505.4155 1.0 2 509.4982 2.0 4 510.4776 0.5 1 513.3971 2.0 4 513.7489 0.5 1 515.4858 0.5 1 517.4326 1.0 2 518.2246 0.5 1 519.4197 1.0 2 521.4351 0.5 1 522.4136 0.5 1 525.2075 1.0 2 525.6493 0.5 1 527.4799 1.0 2 528.3903 0.5 1 531.4716 1.0 2 532.4719 1.5 3 533.5628 4.0 7 534.4133 0.5 1 535.4535 2.0 4 537.4563 2.0 4 541.0806 0.5 1 542.1148 0.5 1 544.6484 0.5 1 545.4734 1.0 2 546.4658 1.5 3 547.0751 0.5 1 547.4412 11.0 20 548.4201 4.5 8 549.4738 3.0 5 550.1099 0.5 1 550.4742 1.5 3 551.0018 1.0 2 551.4418 0.5 1 551.7688 0.5 1 554.7625 3.5 6 556.0152 0.5 1 556.6972 1.0 2 557.4238 2.0 4 559.4646 5.0 9 560.4744 3.0 5 560.8484 1.5 3 561.4617 346.0 624 561.7744 1.5 3 562.4614 145.5 262 562.7104 5.5 10 563.4727 554.0 999 563.7602 8.5 15 563.9465 3.5 6 564.4795 208.0 375 564.7125 4.5 8 564.8708 6.0 11 565.1455 2.0 4 565.3459 2.0 4 565.4967 34.0 61 565.7151 1.5 3 565.9445 2.5 5 566.2630 1.5 3 566.4617 2.5 5 567.4707 2.0 4 573.4592 48.0 87 574.4777 27.0 49 574.5875 1.5 3 574.7704 2.0 4 574.9854 1.5 3 575.3321 1.5 3 575.4741 333.0 600 575.6040 6.0 11 575.8491 2.0 4 575.9808 2.0 4 576.4757 119.5 215 577.3759 1.5 3 577.4793 25.0 45 577.9291 1.5 3 578.4951 11.5 21 579.1526 1.5 3 587.4710 282.0 509 588.4718 127.5 230 589.3765 4.0 7 589.5040 90.0 162 589.6267 2.0 4 590.4992 38.5 69 591.4805 11.0 20 593.7258 1.5 3 595.0389 2.5 5 601.4879 287.0 518 601.7981 4.5 8 601.9207 2.0 4 602.4981 109.5 197 602.9851 3.0 5 603.1561 2.5 5 603.5024 27.0 49 606.3819 1.0 2 609.8720 3.0 5 610.7459 2.5 5 611.5480 0.5 1 612.4883 1.0 2 613.0671 1.5 3 613.9954 1.5 3 614.3714 1.0 2 614.7695 0.5 1 615.4985 9.0 16 616.5365 1.5 3 617.5073 1.0 2 619.3687 5.0 9 620.4644 0.5 1 621.4317 2.0 4 621.9857 0.5 1 622.3197 0.5 1 623.4421 0.5 1 623.9324 1.5 3 624.6548 1.5 3 625.2749 0.5 1 626.1589 1.5 3 626.6480 1.0 2 627.0568 0.5 1 628.2305 1.0 2 631.0787 1.0 2 631.8590 1.0 2 632.2427 0.5 1 633.0103 0.5 1 633.5222 0.5 1 634.6143 1.5 3 635.1539 0.5 1 635.6060 1.0 2 636.0718 0.5 1 637.5850 0.5 1 638.4506 0.5 1 638.9648 0.5 1 640.9287 0.5 1 641.5388 0.5 1 643.1672 1.0 2 645.0560 0.5 1 645.5116 1.0 2 646.7977 0.5 1 647.2267 1.0 2 648.7599 0.5 1 651.1487 0.5 1 651.8046 0.5 1 652.8986 0.5 1 654.5962 0.5 1 656.0627 0.5 1 657.9016 0.5 1 658.3824 0.5 1 659.0419 0.5 1 659.5644 0.5 1 661.6423 0.5 1 663.2960 0.5 1 666.3607 0.5 1 666.8031 0.5 1 668.0480 0.5 1 671.4843 0.5 1 675.2077 0.5 1 684.9115 0.5 1 688.5314 1.0 2 691.2948 1.0 2 700.5391 0.5 1 701.5455 0.5 1 702.8082 0.5 1 715.6982 0.5 1 721.7986 0.5 1 723.3098 0.5 1 726.3224 0.5 1 733.4319 1.0 2 736.2549 0.5 1 737.5338 0.5 1 743.8286 0.5 1 745.5967 0.5 1 746.6716 1.0 2 750.5022 0.5 1 759.7123 0.5 1 773.6179 1.0 2 775.4806 0.5 1 783.6728 0.5 1 792.6162 0.5 1 807.7463 0.5 1 818.6478 0.5 1 825.6791 1.5 3 826.6332 1.5 3 827.2182 0.5 1 827.7419 1.0 2 828.6202 0.5 1 829.6377 0.5 1 831.9218 0.5 1 834.0388 0.5 1 838.1569 0.5 1 839.8474 0.5 1 841.1823 0.5 1 843.0934 0.5 1 843.7070 15.0 27 843.8087 2.5 5 844.6984 15.5 28 845.6293 1.5 3 846.2833 0.5 1 846.9221 0.5 1 848.9802 0.5 1 857.9741 0.5 1 859.7471 0.5 1 860.6108 1.0 2 861.7736 2.0 4 862.7169 1.0 2 863.5034 0.5 1 864.5421 0.5 1 871.0562 0.5 1 887.8708 0.5 1 924.9600 0.5 1 931.8934 0.5 1 //