MassBank Record: UT000502



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

ACCESSION: UT000502
RECORD_TITLE: Triacylglycerol 18:2-18:2-18:2; LC-ESI-QTOF; MS; mouse liver
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$NAME: Triacylglycerol 18:2-18:2-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C57H98O6 CH$EXACT_MASS: 878.73634 CH$SMILES: C(CCCC)CCCCCC=CCC=CCCC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COC(CCC=CCC=CCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C57H98O6/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/h31-36,40-45,54H,4-30,37-39,46-53H2,1-3H3/b34-31-,35-32-,36-33-,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$SAMPLE: liver
AC$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$CHROMATOGRAPHY: RETENTION_TIME 59.065498 min AC$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 601.487305 MS$FOCUSED_ION: PRECURSOR_M/Z 896.7 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0udj-0010049000-5cd16265694872ce9a57 PK$ANNOTATION: m/z num { type mass error(ppm) }* 337.2443 1 [{18:2}-OH]+ 337.27427 -88.859431820849 599.4781 1 [{18:2-18:2}-OH]+ 599.50394 -43.1023022132312 PK$NUM_PEAK: 265 PK$PEAK: m/z int. rel.int. 203.1420 0.5 2 207.1524 0.5 2 211.1437 1.0 4 217.1805 0.5 2 221.2071 0.5 2 223.1344 1.0 4 225.1985 0.5 2 226.0429 0.5 2 227.1470 1.0 4 227.8173 0.5 2 229.1769 0.5 2 230.1912 0.5 2 231.1426 0.5 2 237.1971 1.0 4 239.2424 1.0 4 241.0719 0.5 2 243.1880 1.0 4 245.2184 6.0 23 246.2199 0.5 2 247.2291 0.5 2 249.1861 0.5 2 251.1507 0.5 2 254.6246 0.5 2 261.2024 2.5 10 263.2249 9.0 35 263.6656 0.5 2 264.1672 3.0 12 265.2264 4.0 15 265.9572 0.5 2 267.1897 0.5 2 269.2152 0.5 2 269.5580 0.5 2 275.1689 0.5 2 276.2892 0.5 2 277.2244 0.5 2 278.4560 0.5 2 279.2696 0.5 2 281.2595 0.5 2 281.9334 0.5 2 283.2355 1.5 6 285.2244 0.5 2 286.2380 0.5 2 287.1809 0.5 2 287.7255 0.5 2 291.1779 0.5 2 293.1777 2.0 8 294.8256 0.5 2 299.2086 0.5 2 301.2218 0.5 2 303.2323 0.5 2 307.3017 0.5 2 309.1347 0.5 2 309.5867 0.5 2 311.2092 1.0 4 311.9843 0.5 2 313.2717 1.0 4 314.2581 0.5 2 316.0165 0.5 2 317.2360 1.0 4 319.2486 3.5 13 319.7778 0.5 2 321.2828 0.5 2 322.3297 0.5 2 323.8214 0.5 2 325.4421 0.5 2 331.2633 0.5 2 334.8886 0.5 2 335.2709 1.0 4 337.2443 3.0 12 338.5336 1.0 4 338.9278 0.5 2 339.2630 2.5 10 340.0656 1.5 6 344.4106 0.5 2 345.2757 1.0 4 346.0223 0.5 2 347.8473 0.5 2 355.2460 0.5 2 359.3043 0.5 2 365.2455 0.5 2 371.3387 0.5 2 379.3049 1.0 4 381.3411 0.5 2 385.3141 0.5 2 385.9765 0.5 2 387.3452 0.5 2 389.2866 0.5 2 391.3281 1.5 6 394.3100 0.5 2 395.2994 0.5 2 397.3673 0.5 2 399.0340 0.5 2 412.3305 0.5 2 413.2660 0.5 2 417.3469 0.5 2 419.2742 1.0 4 421.3818 0.5 2 431.3705 1.0 4 433.3689 0.5 2 434.3392 0.5 2 439.3638 0.5 2 441.4050 1.5 6 443.3006 0.5 2 449.3408 0.5 2 451.2609 0.5 2 459.3380 0.5 2 463.3861 1.0 4 468.5987 0.5 2 469.4336 0.5 2 470.5827 0.5 2 473.3511 1.0 4 474.1785 0.5 2 475.3977 1.0 4 475.8472 0.5 2 483.4103 0.5 2 489.3497 1.5 6 497.3651 0.5 2 501.4272 1.0 4 503.4134 1.0 4 507.4216 1.0 4 509.4136 0.5 2 515.4493 1.0 4 517.3595 0.5 2 519.3709 0.5 2 525.4345 2.0 8 527.4882 1.5 6 531.4099 0.5 2 538.5677 0.5 2 540.6821 0.5 2 541.4044 0.5 2 542.2520 0.5 2 543.4727 3.5 13 545.4817 1.5 6 547.5010 0.5 2 551.1276 0.5 2 551.5047 7.5 29 552.4607 2.0 8 552.8970 1.5 6 553.5372 1.0 4 555.7880 0.5 2 556.4319 0.5 2 559.4545 1.0 4 563.4507 0.5 2 570.4496 0.5 2 571.4346 1.0 4 572.4334 1.0 4 573.4716 2.0 8 575.4862 2.0 8 576.5271 0.5 2 577.1057 0.5 2 577.4659 0.5 2 578.6888 0.5 2 580.4548 0.5 2 587.5256 1.0 4 588.1163 0.5 2 588.5189 0.5 2 589.5195 0.5 2 591.8226 0.5 2 592.3959 0.5 2 593.1519 0.5 2 593.5302 0.5 2 594.3326 1.0 4 594.7699 0.5 2 595.6530 2.5 10 599.4781 143.0 548 600.4689 12.0 46 600.6026 2.5 10 601.4949 260.5 999 601.6580 1.5 6 601.8287 1.5 6 602.3936 3.0 12 602.5091 21.0 81 603.5214 9.0 35 604.5244 1.5 6 605.6746 4.5 17 606.5948 3.5 13 607.2524 2.0 8 607.8368 3.5 13 609.1822 3.5 13 610.5620 3.0 12 611.4288 0.5 2 612.7137 0.5 2 613.2484 1.5 6 614.0795 0.5 2 615.0152 1.0 4 615.6909 4.0 15 616.8024 1.0 4 617.4700 2.5 10 618.8385 0.5 2 619.4780 0.5 2 620.7112 1.0 4 621.4385 0.5 2 622.0258 0.5 2 622.9476 0.5 2 623.5000 3.0 12 624.4897 3.0 12 625.5092 1.0 4 626.5742 0.5 2 627.5128 1.5 6 628.5056 2.5 10 628.9218 0.5 2 629.5262 1.5 6 629.9897 1.0 4 630.5610 1.0 4 641.4778 1.0 4 642.3120 1.0 4 643.3709 0.5 2 644.1588 0.5 2 645.4435 1.0 4 647.9829 0.5 2 650.5204 0.5 2 655.5280 0.5 2 657.1741 0.5 2 657.9841 0.5 2 658.5060 0.5 2 663.5994 0.5 2 669.5433 0.5 2 670.6383 0.5 2 671.4288 1.0 4 673.4976 1.0 4 673.9562 0.5 2 675.5277 0.5 2 683.2031 0.5 2 685.5002 0.5 2 687.5764 0.5 2 689.1496 0.5 2 690.4575 0.5 2 698.9882 1.0 4 705.2232 0.5 2 713.5513 0.5 2 717.6475 0.5 2 722.7483 0.5 2 727.6360 0.5 2 728.9799 0.5 2 734.0772 0.5 2 737.5483 0.5 2 743.5950 0.5 2 751.3680 0.5 2 769.6023 1.5 6 782.8936 0.5 2 783.5828 1.0 4 789.8451 0.5 2 797.7646 0.5 2 799.6561 0.5 2 845.7539 0.5 2 854.2612 0.5 2 862.4338 0.5 2 863.7393 2.5 10 864.7783 0.5 2 869.0347 0.5 2 878.4512 0.5 2 880.0283 1.5 6 881.1829 0.5 2 881.7289 23.0 88 882.7518 3.0 12 883.2979 0.5 2 884.1097 0.5 2 885.0333 0.5 2 889.1476 0.5 2 894.1358 0.5 2 895.2888 0.5 2 898.7626 4.0 15 899.8123 1.0 4 911.5748 0.5 2 966.9324 0.5 2 //