MassBank Record: UT000510



 Triacylglycerol 16:0-17:1-18:1; LC-ESI-QTOF; MS; mouse WAT 
Mass Spectrum
Chemical Structure

ACCESSION: UT000510
RECORD_TITLE: Triacylglycerol 16:0-17:1-18:1; 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$NAME: Triacylglycerol 16:0-17:1-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C54H100O6 CH$EXACT_MASS: 844.75199 CH$SMILES: O=C(OCC(OC(CCC=CCCCCCCCCCCCC)=O)COC(CCC=CCCCCCCCCCCCCC)=O)CCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h38-39,41-42,51H,4-37,40,43-50H2,1-3H3/b41-38-,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$CHROMATOGRAPHY: RETENTION_TIME 63.021500 min AC$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$FOCUSED_ION: PRECURSOR_M/Z 862.8 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-03fr-0000091000-b7989d508e72273a9667 PK$ANNOTATION: m/z num { type mass error(ppm) }* 313.2544 1 [{16:0}-OH]+ 313.27427 -63.4268495782492 325.2434 1 [{17:1}-OH]+ 325.27427 -94.9045247261429 339.2820 1 [{18:1}-OH]+ 339.28992 -23.3428685414904 563.4698 1 [{16:0-17:1}-OH]+ 563.50394 -60.585201941941 563.7231 1 [{16:0-17:1}-OH]+ 563.50394 388.923633790567 577.4909 1 [{16:0-18:1}-OH]+ 577.51959 -49.6779684997062 589.2256 1 [{17:1-18:1}-OH]+ 589.51959 -498.694199458254 589.4910 1 [{17:1-18:1}-OH]+ 589.51959 -48.4971161009396 862.7798 1 [M+NH4]+ 862.78637 -7.61486299326984 PK$NUM_PEAK: 286 PK$PEAK: m/z int. rel.int. 204.2423 0.5 1 208.2171 0.5 1 209.1414 1.0 2 211.2021 0.5 1 212.1914 0.5 1 213.1595 1.0 2 219.1892 0.5 1 221.2151 0.5 1 223.8267 0.5 1 224.1472 0.5 1 225.2169 3.5 6 226.2120 1.0 2 233.2147 2.0 3 235.1703 1.5 3 237.2219 1.0 2 237.6509 0.5 1 238.2207 0.5 1 239.2300 6.0 10 240.2280 2.5 4 241.2798 0.5 1 245.2109 4.5 8 246.2199 1.0 2 247.2123 1.0 2 248.2150 1.0 2 251.2144 6.0 10 251.6516 0.5 1 252.2635 1.5 3 253.1813 3.0 5 254.4537 0.5 1 255.5182 1.0 2 256.2461 1.0 2 257.2285 0.5 1 261.2326 1.0 2 263.2190 5.0 9 264.2093 1.0 2 265.2356 13.0 23 266.2366 1.5 3 267.0322 1.5 3 268.2585 0.5 1 269.4788 0.5 1 270.2661 1.0 2 273.8294 0.5 1 277.2244 0.5 1 279.2607 2.5 4 281.9334 0.5 1 282.2571 1.0 2 282.7791 0.5 1 283.3466 1.0 2 283.9327 0.5 1 284.5194 0.5 1 285.1611 0.5 1 286.3830 0.5 1 295.8285 0.5 1 297.2761 0.5 1 299.2287 3.0 5 300.2329 1.0 2 301.3426 0.5 1 306.4575 0.5 1 311.2281 0.5 1 312.2585 1.5 3 313.2544 6.0 10 313.9481 3.0 5 315.2745 0.5 1 318.5629 0.5 1 319.2322 1.0 2 320.2439 1.5 3 321.2624 4.0 7 321.6956 0.5 1 322.2672 1.0 2 325.2434 3.5 6 326.2249 0.5 1 327.2508 2.0 3 328.3592 1.5 3 328.9189 0.5 1 336.3403 0.5 1 336.7431 0.5 1 337.2148 0.5 1 339.2820 6.5 11 340.3764 2.5 4 341.3590 2.5 4 342.5154 0.5 1 344.3411 0.5 1 348.1570 0.5 1 351.3813 0.5 1 353.2908 1.0 2 354.1770 0.5 1 371.3283 1.0 2 373.3741 0.5 1 378.3774 0.5 1 383.5714 0.5 1 394.2356 0.5 1 403.0657 0.5 1 427.5480 0.5 1 431.9768 0.5 1 459.3380 1.0 2 469.4568 0.5 1 475.4268 0.5 1 489.4089 0.5 1 490.4399 0.5 1 493.4325 0.5 1 494.4320 0.5 1 498.4761 0.5 1 501.4451 1.0 2 502.4528 0.5 1 508.6042 1.0 2 513.1909 0.5 1 513.5548 0.5 1 515.4189 1.0 2 516.4467 0.5 1 518.0540 0.5 1 519.4197 0.5 1 521.4167 1.0 2 527.6890 0.5 1 530.4846 0.5 1 533.8318 0.5 1 534.1411 0.5 1 534.6610 0.5 1 535.4535 3.0 5 535.8500 0.5 1 536.4328 1.0 2 541.0183 0.5 1 543.4246 0.5 1 545.1733 0.5 1 546.6901 2.0 3 547.4287 6.5 11 548.4911 1.0 2 549.4523 29.0 50 550.4514 18.0 31 551.4991 4.5 8 552.9641 0.5 1 553.4302 0.5 1 554.4761 0.5 1 555.6555 1.0 2 556.2298 1.0 2 557.2974 3.0 5 558.2806 2.0 3 559.2266 1.5 3 561.0608 2.0 3 561.4552 9.5 17 561.5587 1.5 3 562.8409 1.5 3 563.1457 2.5 4 563.4698 574.5 999 563.7231 3.5 6 563.8974 3.5 6 564.1245 1.5 3 564.2358 2.0 3 564.4791 261.0 454 564.6588 3.0 5 564.7733 1.5 3 565.2314 2.0 3 565.4844 89.5 156 565.6108 5.0 9 565.7461 3.5 6 565.8935 2.0 3 565.9954 1.5 3 566.1304 2.5 4 566.4923 35.0 61 566.6070 3.5 6 566.7854 1.5 3 567.4972 11.5 20 569.8947 2.5 4 574.8635 2.0 3 575.4762 133.5 232 575.8203 1.5 3 576.4748 59.0 103 576.9180 2.5 4 577.0801 1.5 3 577.1862 2.0 3 577.4909 289.0 503 578.1416 3.0 5 578.4953 113.0 196 579.5096 20.0 35 584.8100 1.5 3 588.3240 2.0 3 589.2256 2.5 4 589.4910 392.0 682 590.0509 4.0 7 590.4928 183.0 318 590.8998 4.0 7 591.2366 1.5 3 591.5124 100.0 174 591.9724 3.0 5 592.2656 2.0 3 592.5176 38.0 66 592.6435 2.5 4 593.2953 1.5 3 593.5371 6.5 11 596.5601 1.5 3 598.5626 1.0 2 600.8908 2.0 3 603.5119 152.0 264 604.5117 88.0 153 604.7580 2.0 3 605.5360 13.5 23 608.4934 2.0 3 610.9908 5.5 10 612.3347 2.5 4 613.4726 2.0 3 614.2520 0.5 1 616.1775 1.0 2 617.5011 15.0 26 618.5109 5.0 9 619.9493 8.5 15 621.9190 1.0 2 622.2863 1.0 2 623.3217 0.5 1 624.1375 2.5 4 625.4623 1.0 2 625.9445 1.0 2 626.7954 1.0 2 628.3043 0.5 1 628.9285 1.0 2 630.5072 0.5 1 632.0273 0.5 1 632.8351 0.5 1 633.3741 0.5 1 634.4322 1.0 2 634.9515 0.5 1 636.3217 1.0 2 637.3418 0.5 1 637.6526 0.5 1 638.2369 2.5 4 639.2491 1.0 2 639.9396 0.5 1 640.5356 0.5 1 641.6202 0.5 1 643.2350 1.0 2 643.8938 1.0 2 644.4215 1.5 3 645.5932 1.0 2 646.3349 1.0 2 646.9203 0.5 1 647.4379 0.5 1 648.8009 0.5 1 649.6263 1.0 2 650.3839 0.5 1 652.6387 0.5 1 653.7472 0.5 1 654.7194 0.5 1 655.0894 0.5 1 655.4595 0.5 1 656.1176 0.5 1 657.2838 0.5 1 657.9978 0.5 1 658.4922 0.5 1 659.4063 2.0 3 660.3965 1.0 2 660.9263 0.5 1 661.4770 0.5 1 662.3311 0.5 1 666.5957 0.5 1 670.9711 1.0 2 676.0287 0.5 1 677.3798 0.5 1 680.3093 0.5 1 681.2662 1.0 2 682.8113 0.5 1 684.7994 1.0 2 687.2816 0.5 1 688.1942 0.5 1 714.5527 0.5 1 715.4691 0.5 1 732.3376 0.5 1 732.9897 0.5 1 739.4836 0.5 1 747.3813 0.5 1 771.1628 0.5 1 783.6877 0.5 1 827.6957 2.0 3 828.7127 2.0 3 829.8536 0.5 1 833.4049 0.5 1 841.8035 0.5 1 845.7033 2.0 3 846.7546 2.0 3 847.6935 1.0 2 862.7798 1.0 2 863.7866 1.5 3 864.7257 1.5 3 865.5027 1.0 2 893.3035 0.5 1 894.5040 0.5 1 908.4414 0.5 1 965.0686 0.5 1 974.5725 0.5 1 //