MassBank Record: UT000503



 Triacylglycerol 14:0-16:1-18:1; LC-ESI-QTOF; MS; mouse WAT 
Mass Spectrum
Chemical Structure

ACCESSION: UT000503
RECORD_TITLE: Triacylglycerol 14:0-16:1-18:1; 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$NAME: Triacylglycerol 14:0-16:1-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C51H94O6 CH$EXACT_MASS: 802.70504 CH$SMILES: C(C=CCCC(=O)OC(COC(CCC=CCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCC CH$IUPAC: InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h35-36,38-39,48H,4-34,37,40-47H2,1-3H3/b38-35-,39-36-
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$CHROMATOGRAPHY: RETENTION_TIME 58.241165 min AC$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 549.457031 MS$FOCUSED_ION: PRECURSOR_M/Z 820.7 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-006t-0000090000-b8db724c773f40162202 PK$ANNOTATION: m/z num { type mass error(ppm) }* 285.2334 1 [{14:0}-OH]+ 285.24297 -33.5503448165489 311.2644 1 [{16:1}-OH]+ 311.25862 18.5697668389575 339.2707 1 [{18:1}-OH]+ 339.28992 -56.6477188594888 521.4377 1 [{14:0-16:1}-OH]+ 521.45699 -36.9925044059129 521.7088 1 [{14:0-16:1}-OH]+ 521.45699 482.89696912487 549.2154 1 [{14:0-18:1}-OH]+ 549.48829 -496.625687874006 549.4623 1 [{14:0-18:1}-OH]+ 549.48829 -47.2985511665387 549.7392 1 [{14:0-18:1}-OH]+ 549.48829 456.624835444585 575.4822 1 [{16:1-18:1}-OH]+ 575.50394 -37.7755884693141 820.7172 1 [M+NH4]+ 820.73941 -27.0609644539584 PK$NUM_PEAK: 301 PK$PEAK: m/z int. rel.int. 200.1731 1.0 1 205.1921 0.5 1 209.1607 0.5 1 210.1763 0.5 1 211.1907 6.5 9 212.2460 1.0 1 213.2064 0.5 1 214.5610 0.5 1 215.1889 0.5 1 217.1726 1.0 1 217.6067 1.0 1 218.1915 0.5 1 219.2003 7.5 10 220.2486 2.0 3 221.1960 2.5 3 222.1158 1.5 2 223.2743 0.5 1 224.3156 0.5 1 225.0298 0.5 1 235.0827 0.5 1 236.3938 1.0 1 237.2120 25.0 33 238.2117 5.5 7 239.2193 7.0 9 239.9012 0.5 1 240.2330 1.5 2 240.9112 1.5 2 241.7624 1.0 1 243.6809 0.5 1 245.3092 1.0 1 246.8252 1.0 1 247.2291 1.0 1 248.2404 1.0 1 248.8988 1.0 1 252.9187 0.5 1 254.2488 1.5 2 255.2543 1.5 2 256.2590 1.0 1 257.1838 2.5 3 258.2341 0.5 1 259.2332 0.5 1 259.7247 0.5 1 263.2094 2.0 3 263.5353 0.5 1 264.2137 0.5 1 265.2457 17.0 22 266.2308 3.0 4 266.5774 0.5 1 267.4057 3.0 4 269.3910 0.5 1 270.0945 0.5 1 271.3366 0.5 1 271.8219 0.5 1 275.2755 0.5 1 278.5096 0.5 1 282.2841 1.0 1 284.3028 0.5 1 285.2334 3.0 4 286.2063 1.0 1 287.2308 1.0 1 292.2296 0.5 1 292.6050 0.5 1 293.2556 2.0 3 293.9253 0.5 1 303.2230 0.5 1 311.2644 6.5 9 312.2396 3.0 4 312.6466 0.5 1 313.2717 5.0 7 313.6224 0.5 1 314.2676 1.5 2 315.1462 1.0 1 319.3184 0.5 1 320.4388 0.5 1 321.2539 1.0 1 321.8877 0.5 1 322.2816 1.0 1 323.2050 0.5 1 323.5613 0.5 1 328.1037 0.5 1 336.0360 0.5 1 338.0018 0.5 1 339.2707 4.5 6 340.2845 1.0 1 341.1938 1.0 1 345.9426 0.5 1 356.6097 0.5 1 363.3039 0.5 1 368.2190 1.0 1 390.0475 0.5 1 417.3687 0.5 1 428.8998 0.5 1 445.3886 0.5 1 447.4021 0.5 1 455.3534 0.5 1 456.3593 0.5 1 457.4008 0.5 1 461.2104 0.5 1 473.4589 2.0 3 474.4934 0.5 1 475.4268 1.0 1 477.4136 1.0 1 478.7482 0.5 1 479.4279 0.5 1 485.7085 0.5 1 488.4145 0.5 1 489.3852 0.5 1 491.4187 1.0 1 492.5765 0.5 1 493.4087 2.5 3 494.3606 1.0 1 495.4683 0.5 1 496.5058 0.5 1 497.3770 0.5 1 505.0845 0.5 1 510.6106 0.5 1 512.9484 0.5 1 513.8340 0.5 1 514.2386 1.5 2 515.3886 1.0 1 515.8567 1.0 1 516.3736 1.0 1 517.1100 1.0 1 519.6760 1.5 2 520.4330 1.5 2 521.4377 519.5 686 521.7088 6.5 9 521.8468 3.0 4 522.1108 2.0 3 522.2790 1.5 2 522.4348 183.0 242 523.0624 2.0 3 523.4506 36.0 48 524.4609 8.0 11 528.7596 1.0 1 530.4353 1.5 2 531.3153 3.0 4 532.3483 2.0 3 533.2011 2.0 3 534.1435 2.5 3 535.3895 3.0 4 535.8129 1.0 1 536.7397 2.0 3 537.9653 3.0 4 539.6191 3.5 5 541.2581 2.0 3 542.3267 0.5 1 543.4188 5.5 7 544.3111 3.0 4 547.4526 331.0 437 547.7369 9.0 12 547.8519 2.0 3 548.0112 3.5 5 548.2529 2.0 3 548.4565 139.5 184 548.6146 9.5 13 548.7451 2.0 3 548.8925 2.5 3 549.2154 9.5 13 549.4623 756.0 999 549.7392 11.5 15 549.8898 9.5 13 550.0534 2.0 3 550.2032 7.0 9 550.4722 368.0 486 550.7561 4.5 6 550.8887 5.0 7 551.0898 2.5 3 551.4763 54.5 72 551.6910 5.5 7 551.8945 1.5 2 552.0738 2.0 3 552.3034 3.0 4 552.5236 1.5 2 553.0019 1.5 2 553.8537 4.0 5 556.3719 2.0 3 558.7962 1.5 2 561.1799 7.0 9 562.1932 1.0 1 563.3364 1.0 1 563.7430 1.0 1 566.2501 1.5 2 566.7641 1.5 2 567.3975 0.5 1 567.9843 1.0 1 568.8651 0.5 1 569.9574 3.0 4 571.1915 1.0 1 575.4822 295.5 390 575.8844 1.5 2 576.4880 127.0 168 577.2216 2.0 3 577.5022 24.5 32 577.6203 2.0 3 578.4732 8.0 11 581.3731 3.0 4 582.4860 3.0 4 584.7679 6.0 8 586.3064 1.0 1 586.7829 2.0 3 587.2856 1.0 1 587.8393 1.5 2 588.4474 1.0 1 590.1859 4.0 5 592.5131 0.5 1 593.4062 1.0 1 594.2869 0.5 1 595.6647 1.0 1 596.2202 0.5 1 596.7956 3.0 4 597.6198 0.5 1 598.7133 1.0 1 599.3095 1.0 1 599.7290 0.5 1 600.6494 3.0 4 601.3363 1.0 1 603.5114 130.5 172 604.5230 57.0 75 605.5236 8.0 11 608.3612 0.5 1 608.8367 1.5 2 609.5502 0.5 1 610.0571 1.5 2 610.9556 2.0 3 611.9254 2.0 3 612.4883 0.5 1 613.3433 1.0 1 614.1226 2.0 3 614.6700 1.0 1 615.7257 1.0 1 616.5630 0.5 1 617.5206 0.5 1 618.3058 0.5 1 619.9579 1.0 1 621.5452 0.5 1 622.1460 0.5 1 622.6268 0.5 1 623.7028 1.0 1 624.7930 0.5 1 625.5829 0.5 1 626.4135 1.0 1 627.5933 0.5 1 628.4520 0.5 1 630.0301 2.0 3 631.5659 3.5 5 632.9295 0.5 1 633.5492 0.5 1 634.3311 1.0 1 635.3968 0.5 1 636.3352 2.0 3 637.1390 1.0 1 641.7061 1.5 2 643.0178 0.5 1 645.4435 1.0 1 647.0088 1.0 1 648.2282 0.5 1 649.7559 0.5 1 652.5841 0.5 1 653.0629 0.5 1 656.3645 0.5 1 656.7349 0.5 1 660.1421 0.5 1 663.2546 0.5 1 663.9581 0.5 1 664.4962 0.5 1 665.2141 0.5 1 666.2639 0.5 1 667.9926 0.5 1 669.4741 1.0 1 671.7688 1.0 1 673.8867 0.5 1 674.6791 0.5 1 677.8258 0.5 1 689.6558 0.5 1 698.0754 0.5 1 700.6524 0.5 1 702.5102 0.5 1 735.4415 0.5 1 763.2140 0.5 1 785.6524 3.5 5 786.6433 1.0 1 787.6872 1.0 1 799.3534 0.5 1 802.7175 0.5 1 803.7114 2.0 3 804.6755 3.5 5 805.6478 1.0 1 808.7358 0.5 1 820.7172 0.5 1 821.7095 1.5 2 822.2365 0.5 1 822.6971 1.0 1 840.3595 0.5 1 870.8506 0.5 1 886.6110 0.5 1 914.5354 0.5 1 951.0320 0.5 1 959.2890 0.5 1 989.9094 0.5 1 993.0958 0.5 1 //