MassBank Record: UT000541



 Triacylglycerol 16:1-18:2-18:2; LC-ESI-QTOF; MS; mouse liver 
Mass Spectrum
Chemical Structure

ACCESSION: UT000541
RECORD_TITLE: Triacylglycerol 16:1-18:2-18:2; 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$NAME: Triacylglycerol 16:1-18:2-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C55H96O6 CH$EXACT_MASS: 852.72069 CH$SMILES: C(CC(OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COC(CCC=CCC=CCCCCCCCCCC)=O)=O)C=CCCCCCCCCCCC CH$IUPAC: InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h30-31,33-34,38-43,52H,4-29,32,35-37,44-51H2,1-3H3/b33-30-,34-31-,41-38-,42-39-,43-40-
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$CHROMATOGRAPHY: RETENTION_TIME 58.890835 min AC$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 575.460510 MS$FOCUSED_ION: PRECURSOR_M/Z 870.7 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-004i-0000091000-826a8a4a94880a18cca5 PK$ANNOTATION: m/z num { type mass error(ppm) }* 311.2439 1 [{16:1}-OH]+ 311.25862 -47.2918629531004 337.2476 1 [{18:2}-OH]+ 337.27427 -79.0751099988273 573.4487 1 [{16:1-18:2}-OH]+ 573.48829 -69.0336676272424 599.3226 1 [{18:2-18:2}-OH]+ 599.50394 -302.48341653931 599.4725 1 [{18:2-18:2}-OH]+ 599.50394 -52.4433584205886 599.6241 1 [{18:2-18:2}-OH]+ 599.50394 200.432377475376 PK$NUM_PEAK: 293 PK$PEAK: m/z int. rel.int. 207.2063 0.5 1 215.1496 1.0 3 217.1726 1.0 3 219.2130 1.0 3 221.1474 1.0 3 223.1543 0.5 1 229.2012 0.5 1 233.1657 0.5 1 234.2543 0.5 1 235.1771 3.0 8 237.2136 1.5 4 239.2217 2.5 6 243.2005 2.0 5 244.1784 1.0 3 245.2072 3.0 8 246.1401 2.0 5 247.2333 1.0 3 249.2325 1.0 3 252.8762 0.5 1 254.2488 0.5 1 256.2547 1.0 3 261.1937 1.0 3 262.3285 0.5 1 262.7015 0.5 1 263.2278 9.0 23 264.1876 1.5 4 265.2068 1.0 3 266.2323 1.0 3 268.6620 1.0 3 271.2043 0.5 1 275.3110 1.0 3 277.2600 0.5 1 279.2428 0.5 1 280.2816 0.5 1 284.1944 0.5 1 286.2470 0.5 1 287.2625 0.5 1 289.1896 0.5 1 299.1716 0.5 1 301.2264 1.0 3 304.8381 0.5 1 311.2439 3.0 8 312.2301 0.5 1 312.8076 0.5 1 313.2717 6.5 17 313.7078 0.5 1 314.2438 1.0 3 314.6284 0.5 1 315.4456 0.5 1 316.1593 1.0 3 317.2296 3.0 8 317.9517 1.0 3 319.2609 3.5 9 319.7203 0.5 1 320.4867 0.5 1 322.0510 0.5 1 325.2103 0.5 1 329.2394 0.5 1 331.2926 1.5 4 332.5509 0.5 1 333.6943 0.5 1 335.2341 2.0 5 337.2476 6.0 15 338.3333 1.5 4 338.8982 0.5 1 339.2630 2.5 6 341.7726 0.5 1 342.8227 0.5 1 344.7884 1.0 3 345.3055 0.5 1 347.4779 0.5 1 348.8566 0.5 1 353.2506 0.5 1 359.2991 1.0 3 361.3573 1.0 3 363.2325 0.5 1 364.2332 0.5 1 365.2353 0.5 1 367.2949 0.5 1 369.3089 0.5 1 371.3181 0.5 1 373.2809 0.5 1 374.9379 0.5 1 381.8536 0.5 1 385.2826 0.5 1 387.3136 1.0 3 391.2857 0.5 1 393.2900 0.5 1 394.2675 0.5 1 399.3336 0.5 1 401.3369 0.5 1 403.2699 0.5 1 412.1131 0.5 1 413.0484 0.5 1 415.3149 0.5 1 417.3797 1.0 3 421.3378 0.5 1 423.3570 1.0 3 424.4428 0.5 1 427.3931 0.5 1 427.7253 0.5 1 428.3566 0.5 1 429.2769 0.5 1 431.2426 1.0 3 441.3975 0.5 1 443.3795 0.5 1 445.3208 1.0 3 447.3229 0.5 1 451.3519 0.5 1 455.3305 0.5 1 457.3893 0.5 1 461.3426 1.0 3 465.3706 1.0 3 473.3336 1.0 3 475.3568 1.0 3 489.3852 0.5 1 493.3492 0.5 1 499.4449 0.5 1 501.4012 3.0 8 502.4288 0.5 1 503.3653 0.5 1 507.4297 1.5 4 508.4594 0.5 1 517.3920 1.5 4 525.4223 2.0 5 526.4475 0.5 1 527.4431 0.5 1 528.4518 0.5 1 531.3729 0.5 1 533.4359 1.0 3 535.4536 0.5 1 536.4328 0.5 1 541.3920 0.5 1 543.4401 2.0 5 544.4484 0.5 1 545.4608 1.0 3 546.1237 0.5 1 547.4572 2.0 5 548.4410 0.5 1 549.4446 1.0 3 551.5046 0.5 1 552.5992 0.5 1 557.8600 0.5 1 559.4165 1.5 4 561.3969 2.0 5 563.4507 0.5 1 566.1929 1.0 3 568.8011 0.5 1 569.6442 0.5 1 570.0980 1.0 3 571.3962 0.5 1 571.8523 4.0 10 573.4487 90.5 232 573.8786 2.0 5 574.4479 8.0 21 574.9084 1.5 4 575.1138 1.5 4 575.4684 389.0 999 575.8386 3.5 9 575.9615 1.5 4 576.4787 41.0 105 576.6299 3.0 8 576.9385 1.5 4 577.4838 9.0 23 581.1205 2.5 6 582.0780 2.0 5 583.1280 0.5 1 583.7057 1.5 4 584.4831 2.0 5 585.1143 1.0 3 586.3582 1.0 3 587.5529 2.5 6 588.1942 0.5 1 588.5967 0.5 1 588.9995 0.5 1 589.5195 1.0 3 590.1435 1.0 3 590.8164 3.5 9 591.5035 1.0 3 593.0215 1.0 3 593.5953 0.5 1 594.1825 0.5 1 595.1519 2.0 5 595.9066 1.0 3 599.3226 2.0 5 599.4725 213.0 547 599.6241 1.5 4 600.1880 1.5 4 600.4677 19.0 49 601.4875 58.0 149 602.5054 8.0 21 603.4865 4.0 10 605.1075 3.5 9 606.1710 2.5 6 607.1468 1.0 3 609.2375 1.5 4 610.0394 0.5 1 610.6678 3.0 8 611.6009 0.5 1 612.3161 1.0 3 612.6473 0.5 1 613.3035 1.0 3 613.7611 0.5 1 614.5439 0.5 1 615.4601 1.0 3 616.1643 0.5 1 616.9486 1.0 3 617.4674 1.0 3 618.4301 1.5 4 619.5046 0.5 1 620.0911 0.5 1 620.4378 0.5 1 620.8914 0.5 1 621.2115 0.5 1 622.1950 1.5 4 624.5789 1.0 3 625.2348 1.0 3 626.5742 0.5 1 627.4457 0.5 1 627.9554 0.5 1 628.3379 1.0 3 629.0158 0.5 1 629.8083 0.5 1 630.3325 1.0 3 633.5358 0.5 1 635.5116 1.0 3 636.5580 0.5 1 637.3079 1.0 3 639.7636 1.0 3 641.1660 1.0 3 643.2487 0.5 1 645.0560 0.5 1 645.6545 0.5 1 646.5391 0.5 1 646.8658 0.5 1 647.5287 1.5 4 648.5623 1.0 3 649.9470 0.5 1 650.5887 1.0 3 652.0371 0.5 1 653.9388 0.5 1 654.4455 0.5 1 657.4486 0.5 1 659.5782 0.5 1 660.4998 0.5 1 661.6010 0.5 1 669.6612 1.0 3 671.6023 1.0 3 672.2753 0.5 1 675.3747 0.5 1 678.0767 0.5 1 686.3414 0.5 1 690.8514 0.5 1 692.5411 0.5 1 697.8632 0.5 1 699.5615 0.5 1 701.5029 0.5 1 705.5504 0.5 1 741.4358 0.5 1 744.5736 0.5 1 745.5528 0.5 1 757.6035 1.5 4 759.6681 0.5 1 781.6656 0.5 1 785.6375 1.0 3 786.5532 0.5 1 799.6107 0.5 1 808.7358 0.5 1 827.7111 0.5 1 837.7003 6.5 17 838.1104 0.5 1 838.6646 2.0 5 839.9094 0.5 1 841.6171 0.5 1 842.7358 0.5 1 849.6042 0.5 1 850.6503 0.5 1 853.9639 0.5 1 854.5430 0.5 1 855.6592 25.5 65 855.8270 2.5 6 856.6102 1.5 4 856.7396 2.0 5 857.3469 0.5 1 858.0839 1.5 4 858.7271 0.5 1 859.0723 0.5 1 859.5117 0.5 1 872.7319 1.0 3 873.6495 0.5 1 874.6310 0.5 1 877.6422 0.5 1 898.6082 0.5 1 //