MassBank Record: UT000532



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

ACCESSION: UT000532
RECORD_TITLE: Triacylglycerol 16:0-18:1-22:5; 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$NAME: Triacylglycerol 16:0-18:1-22:5 CH$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$SAMPLE: WAT
AC$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$CHROMATOGRAPHY: RETENTION_TIME 62.752167 min AC$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 579.500549 MS$FOCUSED_ION: PRECURSOR_M/Z 924.8 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-004i-0022069001-4e9a0a1a4ed7d0462d9c PK$ANNOTATION: m/z num { type mass error(ppm) }* 313.2717 1 [{16:0}-OH]+ 313.27427 -8.20367405210624 339.3025 1 [{18:1}-OH]+ 339.28992 37.0774351328033 577.4963 1 [{16:0-18:1}-OH]+ 577.51959 -40.3276363317381 625.4900 1 [{16:0-22:5}-OH]+ 625.51959 -47.3046735434532 651.5212 1 [{18:1-22:5}-OH]+ 651.53524 -21.5491030078783 924.7483 1 [M+NH4]+ 924.80202 -58.0881084148134 PK$NUM_PEAK: 287 PK$PEAK: m/z int. rel.int. 200.1163 0.5 6 200.6393 0.5 6 201.1553 1.0 12 201.9761 0.5 6 203.1687 1.0 12 205.1921 1.0 12 211.1787 1.0 12 213.1517 1.5 18 215.1810 1.0 12 217.1884 1.0 12 219.2050 0.5 6 223.1383 0.5 6 224.1071 1.0 12 224.8130 0.5 6 225.1610 1.5 18 227.1591 2.0 24 228.3240 1.5 18 230.1641 1.5 18 230.7846 0.5 6 231.1996 0.5 6 237.1538 2.0 24 238.1463 0.5 6 238.5514 0.5 6 239.2258 2.0 24 240.2040 1.0 12 241.1966 0.5 6 245.2044 1.0 12 247.1786 0.5 6 248.2572 0.5 6 251.1804 1.0 12 251.8810 0.5 6 253.1785 1.0 12 255.1674 1.0 12 257.1426 0.5 6 260.3032 0.5 6 261.2067 1.0 12 262.1724 0.5 6 263.2485 1.0 12 263.6309 0.5 6 264.2376 2.0 24 266.1580 1.5 18 267.2685 1.0 12 268.1737 1.5 18 269.2021 2.0 24 270.1824 0.5 6 271.2440 2.0 24 273.2449 0.5 6 282.2841 0.5 6 283.2009 3.0 37 283.8065 0.5 6 284.2847 1.5 18 284.7995 0.5 6 287.2172 0.5 6 289.1669 4.0 49 291.2474 2.5 30 292.2021 0.5 6 293.2189 6.0 73 294.2145 2.0 24 294.5866 0.5 6 295.2486 1.0 12 297.2484 1.0 12 297.6640 0.5 6 298.2647 1.0 12 299.2503 1.0 12 300.9988 0.5 6 302.5986 0.5 6 303.0179 0.5 6 305.3525 0.5 6 306.1014 0.5 6 311.2234 13.0 158 312.2151 2.5 30 313.2717 4.5 55 314.2960 1.0 12 315.2460 2.0 24 316.4402 1.0 12 317.2312 2.0 24 318.0328 1.0 12 319.2801 1.0 12 320.7359 1.0 12 321.1292 0.5 6 325.2972 0.5 6 330.3285 0.5 6 331.2244 0.5 6 335.2120 1.0 12 336.8904 0.5 6 337.2509 3.0 37 339.3025 1.5 18 339.7464 1.0 12 341.2801 4.5 55 342.3346 2.0 24 344.5299 0.5 6 345.2583 2.0 24 349.2468 0.5 6 349.9576 0.5 6 350.9799 0.5 6 351.3060 1.0 12 353.3009 1.0 12 355.3468 0.5 6 357.3177 0.5 6 359.3549 0.5 6 359.7002 0.5 6 360.2589 0.5 6 362.2229 0.5 6 365.3478 0.5 6 367.2718 2.0 24 367.9211 0.5 6 368.2601 0.5 6 371.2664 1.0 12 372.2988 1.0 12 375.3839 0.5 6 383.2883 0.5 6 384.2428 0.5 6 386.6079 0.5 6 389.2338 0.5 6 395.3419 0.5 6 396.4126 1.0 12 403.3882 0.5 6 411.4069 0.5 6 439.3862 0.5 6 443.3344 0.5 6 446.4061 0.5 6 457.3550 1.0 12 462.5106 0.5 6 466.3414 0.5 6 467.5793 0.5 6 477.3434 1.0 12 481.3916 1.5 18 489.3497 1.0 12 491.3474 1.0 12 492.4221 0.5 6 495.4326 0.5 6 507.3854 0.5 6 508.3507 0.5 6 515.3764 0.5 6 516.9821 0.5 6 517.3778 1.0 12 527.3693 0.5 6 529.4616 0.5 6 531.3976 0.5 6 543.4182 1.0 12 544.8859 0.5 6 545.3983 1.0 12 548.7169 0.5 6 549.4258 1.0 12 551.4293 0.5 6 552.4103 0.5 6 555.4430 1.5 18 557.4933 0.5 6 559.4228 1.0 12 569.4398 1.0 12 571.8443 0.5 6 573.5998 1.0 12 574.6902 1.0 12 575.5022 2.0 24 577.4963 21.0 256 578.4763 3.0 37 579.3975 2.0 24 579.5106 82.0 999 580.5033 17.0 207 581.5162 4.0 49 584.5295 1.5 18 585.4381 2.0 24 586.3323 1.0 12 586.9742 1.0 12 588.3240 0.5 6 589.4154 0.5 6 590.0265 1.0 12 591.0023 0.5 6 592.2134 0.5 6 593.4714 1.0 12 596.0764 0.5 6 597.0964 0.5 6 597.4366 1.5 18 598.4448 1.0 12 599.4729 6.5 79 600.4766 1.0 12 600.8703 0.5 6 601.5096 10.0 122 602.4725 1.0 12 603.4936 13.5 164 604.5112 5.0 61 604.9259 1.0 12 605.5516 1.5 18 606.5507 2.5 30 607.4107 0.5 6 608.2556 0.5 6 615.4667 1.0 12 617.0285 0.5 6 618.5588 0.5 6 619.1849 0.5 6 619.7645 1.0 12 620.4979 1.0 12 621.5853 0.5 6 622.0125 0.5 6 622.8406 0.5 6 623.4733 15.0 183 624.4768 15.0 183 624.5789 1.5 18 625.4900 16.0 195 626.4983 4.5 55 627.4993 9.0 110 628.5012 4.5 55 629.5130 22.5 274 630.5360 3.5 43 631.5650 11.5 140 632.0004 0.5 6 632.5287 2.0 24 633.5492 0.5 6 634.5783 1.5 18 635.0865 1.0 12 636.0313 0.5 6 637.5040 0.5 6 638.0448 1.0 12 640.6576 0.5 6 640.9965 0.5 6 641.6835 1.5 18 642.2714 1.0 12 643.5882 0.5 6 643.9550 0.5 6 645.4640 1.0 12 646.4981 0.5 6 647.4924 0.5 6 649.1078 1.0 12 649.9060 0.5 6 650.3793 1.5 18 650.8209 0.5 6 651.5212 21.0 256 652.4473 2.5 30 652.5943 2.0 24 653.3775 1.5 18 653.5475 14.5 177 654.3873 2.0 24 654.5277 4.0 49 655.5005 1.5 18 656.4604 0.5 6 656.9178 1.5 18 659.2070 0.5 6 660.5136 0.5 6 664.0961 0.5 6 666.2501 0.5 6 669.5918 1.0 12 671.5676 0.5 6 672.0671 0.5 6 673.4976 0.5 6 678.8856 0.5 6 681.6926 0.5 6 684.1410 0.5 6 684.8134 0.5 6 685.6403 1.0 12 699.4766 0.5 6 715.5550 0.5 6 716.6152 0.5 6 723.2955 0.5 6 755.6447 0.5 6 758.6355 0.5 6 759.4615 0.5 6 769.5875 0.5 6 786.5831 0.5 6 797.7193 0.5 6 825.5253 0.5 6 837.6919 0.5 6 851.9156 0.5 6 853.7293 0.5 6 889.7225 0.5 6 890.6331 0.5 6 891.6400 1.0 12 892.7755 1.0 12 893.7035 0.5 6 898.1909 0.5 6 906.2400 1.0 12 906.7962 0.5 6 907.7411 2.5 30 908.6714 2.0 24 909.7096 4.5 55 909.8681 4.0 49 910.8151 1.5 18 911.8173 0.5 6 913.4833 0.5 6 916.1067 0.5 6 918.0361 0.5 6 923.0720 0.5 6 924.7483 1.0 12 925.7988 1.0 12 926.7548 3.0 37 927.7303 1.0 12 931.8771 0.5 6 942.8929 0.5 6 //