MassBank Record: UT000539



 Triacylglycerol 16:0-18:1-22:5; LC-ESI-QTOF; MS; mouse liver 
Mass Spectrum
Chemical Structure

ACCESSION: UT000539
RECORD_TITLE: Triacylglycerol 16:0-18:1-22:5; 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$NAME: Triacylglycerol 16:0-18:1-22:5 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C59H102O6 CH$EXACT_MASS: 906.76764 CH$SMILES: C(CCCCCCCCCCCCC)=CCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h16,19,25,27,29-30,34,37,43-44,46-47,56H,4-15,17-18,20-24,26,28,31-33,35-36,38-42,45,48-55H2,1-3H3/b19-16-,27-25-,30-29-,37-34-,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$SAMPLE: liver
AC$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$CHROMATOGRAPHY: RETENTION_TIME 59.521500 min AC$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 578.482849 MS$FOCUSED_ION: PRECURSOR_M/Z 924.8 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-004i-0021095000-a6440396d94da9823cfa PK$ANNOTATION: m/z num { type mass error(ppm) }* 313.2516 1 [{16:0}-OH]+ 313.27427 -72.3647045766161 339.2499 1 [{18:1}-OH]+ 339.28992 -117.952222099525 577.4770 1 [{16:0-18:1}-OH]+ 577.51959 -73.7464161172755 625.4726 1 [{16:0-22:5}-OH]+ 625.51959 -75.1215481515727 651.4904 1 [{18:1-22:5}-OH]+ 651.53524 -68.8220640222346 924.7754 1 [M+NH4]+ 924.80202 -28.7845392032988 PK$NUM_PEAK: 243 PK$PEAK: m/z int. rel.int. 201.2110 1.5 14 202.1436 1.0 9 203.0962 0.5 5 205.1730 1.0 9 209.1375 0.5 5 211.1243 1.5 14 213.1185 2.0 18 214.1456 0.5 5 214.6943 0.5 5 215.1260 1.0 9 216.1717 0.5 5 218.1599 0.5 5 218.6822 0.5 5 220.1573 0.5 5 223.1543 0.5 5 224.1311 0.5 5 225.1583 1.0 9 227.0717 1.5 14 228.1649 0.5 5 229.1364 1.5 14 230.1587 0.5 5 232.1612 0.5 5 234.2051 0.5 5 236.1264 0.5 5 238.1629 0.5 5 239.1692 1.5 14 240.2828 1.5 14 241.1633 1.5 14 242.1371 1.0 9 243.1797 0.5 5 244.1798 1.5 14 244.7351 0.5 5 245.1834 1.0 9 246.3291 0.5 5 247.2291 1.0 9 247.7766 0.5 5 248.2108 1.0 9 249.1100 0.5 5 250.1674 0.5 5 251.1592 1.0 9 252.1445 0.5 5 253.1572 0.5 5 254.1634 0.5 5 255.1289 0.5 5 256.1733 0.5 5 261.2369 0.5 5 264.1614 0.5 5 265.2024 2.0 18 266.2191 1.0 9 267.2466 1.0 9 268.1664 1.0 9 269.2350 2.0 18 270.1877 2.5 23 271.2484 3.0 28 275.2266 1.0 9 282.2571 0.5 5 283.2114 1.5 14 287.2716 0.5 5 289.2283 2.0 18 290.2148 1.0 9 292.7607 0.5 5 293.1960 4.0 37 294.2145 3.0 28 295.1474 1.0 9 296.1970 0.5 5 297.6824 0.5 5 301.2357 1.0 9 303.1205 0.5 5 309.1912 0.5 5 311.2207 7.0 64 312.2018 5.0 46 312.5992 0.5 5 313.2516 4.0 37 314.2359 3.0 28 315.2080 0.5 5 322.2528 0.5 5 325.2875 0.5 5 335.2709 0.5 5 337.2443 1.0 9 339.2499 6.0 55 340.2895 3.0 28 341.3075 1.0 9 343.2392 0.5 5 345.2558 1.5 14 351.2207 0.5 5 363.2631 0.5 5 365.2762 0.5 5 366.2592 0.5 5 367.2744 1.0 9 368.2053 1.5 14 372.3092 0.5 5 375.3424 0.5 5 375.7159 0.5 5 381.3098 0.5 5 384.2358 1.5 14 393.3006 0.5 5 396.3220 1.0 9 396.6632 0.5 5 397.1645 0.5 5 412.3087 0.5 5 422.2615 0.5 5 424.2663 0.5 5 443.1992 0.5 5 451.3633 0.5 5 460.3025 0.5 5 466.3645 0.5 5 475.3685 0.5 5 489.3556 1.0 9 491.3296 0.5 5 502.3088 1.0 9 505.4335 0.5 5 513.4335 0.5 5 529.2891 0.5 5 530.3736 0.5 5 532.4101 1.0 9 533.4607 0.5 5 539.4006 0.5 5 540.5203 0.5 5 541.3858 1.0 9 549.4948 0.5 5 550.3925 1.0 9 551.4418 1.0 9 552.3474 0.5 5 555.4094 0.5 5 557.4554 0.5 5 558.5747 1.0 9 559.5178 0.5 5 570.3857 0.5 5 571.4731 1.0 9 574.0357 0.5 5 574.5875 1.0 9 576.2872 3.0 28 577.4770 43.0 396 578.4813 108.5 999 578.5988 2.5 23 579.4823 17.0 157 580.4904 6.5 60 582.0295 0.5 5 582.6368 2.0 18 584.0333 0.5 5 584.7452 1.5 14 586.1443 0.5 5 586.5009 1.0 9 587.1039 0.5 5 587.5970 1.5 14 588.4409 2.0 18 589.1208 1.5 14 590.4948 0.5 5 590.9111 0.5 5 591.4384 1.0 9 592.0049 0.5 5 592.4262 1.5 14 593.3867 0.5 5 594.4043 1.5 14 594.9659 0.5 5 596.0503 0.5 5 596.7432 1.0 9 597.4694 2.0 18 598.0126 0.5 5 598.4513 1.0 9 599.4275 2.0 18 599.8470 0.5 5 600.4570 1.0 9 601.4873 6.0 55 602.4976 5.5 51 603.5046 2.0 18 604.3159 3.0 28 605.7756 0.5 5 606.5534 0.5 5 608.4360 1.5 14 609.0745 0.5 5 615.1812 0.5 5 615.9383 0.5 5 621.2650 0.5 5 621.6252 0.5 5 623.4554 2.5 23 624.4652 8.0 74 625.4726 17.0 157 626.4715 6.0 55 627.4882 9.0 83 628.4553 2.0 18 628.5694 2.0 18 629.5732 2.0 18 630.5408 1.0 9 630.9240 0.5 5 632.0879 1.0 9 632.4850 0.5 5 635.5587 0.5 5 636.5446 0.5 5 637.5174 0.5 5 638.5994 0.5 5 639.0865 0.5 5 641.8101 0.5 5 643.4388 1.0 9 645.4980 1.0 9 646.5254 0.5 5 647.4583 1.0 9 649.4506 8.0 74 650.4665 19.0 175 651.4904 3.0 28 652.4951 4.0 37 653.5301 3.5 32 654.4455 1.0 9 655.4046 2.5 23 658.4235 0.5 5 663.4270 1.0 9 668.4771 0.5 5 671.4566 0.5 5 678.9972 0.5 5 690.2746 0.5 5 699.2501 0.5 5 701.4746 0.5 5 705.2232 0.5 5 708.4973 0.5 5 714.5241 0.5 5 748.3770 0.5 5 769.5875 0.5 5 770.5533 0.5 5 810.7011 0.5 5 824.9715 0.5 5 836.6308 1.0 9 865.7074 0.5 5 888.6448 1.0 9 889.6266 1.0 9 890.6729 1.0 9 891.7199 0.5 5 897.2924 0.5 5 901.0333 0.5 5 906.7155 3.0 28 907.7798 2.0 18 908.7158 1.5 14 909.3615 0.5 5 909.7652 0.5 5 912.4156 0.5 5 921.9662 0.5 5 923.7717 1.5 14 924.2599 1.0 9 924.7754 1.5 14 925.7743 0.5 5 926.8662 0.5 5 927.6765 8.5 78 929.5413 0.5 5 932.3676 0.5 5 //