MassBank Record: UT000536



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

ACCESSION: UT000536
RECORD_TITLE: Triacylglycerol 16:1-18:1-18:1; 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$NAME: Triacylglycerol 16:1-18:1-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C55H100O6 CH$EXACT_MASS: 856.75199 CH$SMILES: O=C(OC(COC(CCC=CCCCCCCCCCCC)=O)COC(CCC=CCCCCCCCCCCCCC)=O)CCC=CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C55H100O6/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/h38-43,52H,4-37,44-51H2,1-3H3/b41-38-,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$CHROMATOGRAPHY: RETENTION_TIME 62.084999 min AC$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 577.465942 MS$FOCUSED_ION: PRECURSOR_M/Z 874.7 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0fb9-0000095000-8f9a7583ce6eebe5b52c PK$ANNOTATION: m/z num { type mass error(ppm) }* 311.2375 1 [{16:1}-OH]+ 311.25862 -67.8535424978632 339.2721 1 [{18:1}-OH]+ 339.28992 -52.5214542181859 575.2422 1 [{16:1-18:1}-OH]+ 575.50394 -454.80140413968 575.4624 1 [{16:1-18:1}-OH]+ 575.50394 -72.1802182621736 575.6790 1 [{16:1-18:1}-OH]+ 575.50394 304.185580380267 603.2863 1 [{18:1-18:1}-OH]+ 603.53524 -412.469701023691 603.5020 1 [{18:1-18:1}-OH]+ 603.53524 -55.0754915323447 874.6786 1 [M+NH4]+ 874.78637 -123.195792362509 PK$NUM_PEAK: 380 PK$PEAK: m/z int. rel.int. 203.1445 1.5 2 204.1734 0.5 1 207.1601 0.5 1 208.1631 0.5 1 209.1375 0.5 1 213.1752 0.5 1 215.1771 1.0 1 217.1489 0.5 1 221.1793 1.0 1 227.2923 1.0 1 235.2222 0.5 1 237.1889 0.5 1 237.7169 1.0 1 238.4356 0.5 1 239.2217 11.0 15 239.7520 0.5 1 240.2164 1.0 1 241.1828 1.5 2 243.1254 1.0 1 244.3081 0.5 1 244.7100 0.5 1 245.2094 10.0 13 246.2073 2.0 3 247.2249 2.0 3 247.6671 0.5 1 248.1982 1.0 1 249.2030 1.5 2 250.0912 1.5 2 252.1912 1.0 1 256.2333 0.5 1 257.2027 0.5 1 258.2169 1.0 1 260.7440 0.5 1 261.1980 1.0 1 262.5367 1.0 1 263.2150 32.0 42 264.2050 3.5 5 265.2285 13.0 17 266.2082 2.0 3 267.3123 0.5 1 267.7239 0.5 1 268.1095 0.5 1 268.8113 1.0 1 270.1912 0.5 1 270.9663 0.5 1 272.6906 1.5 2 273.2449 0.5 1 275.2488 0.5 1 279.2338 1.0 1 280.6223 0.5 1 282.2032 0.5 1 283.2565 1.0 1 284.2711 1.0 1 287.2534 0.5 1 287.9981 0.5 1 294.6877 0.5 1 297.2392 0.5 1 298.6625 0.5 1 301.2620 1.5 2 303.2323 1.0 1 307.2266 0.5 1 308.1282 0.5 1 311.2375 1.0 1 313.2472 13.5 18 314.2613 3.0 4 314.7566 1.0 1 315.2745 1.0 1 316.5355 2.0 3 317.6367 0.5 1 317.9517 0.5 1 318.3432 1.0 1 319.2445 16.0 21 320.2663 2.0 3 321.2252 1.0 1 322.0414 0.5 1 323.2628 1.0 1 324.2744 1.0 1 326.7473 0.5 1 327.0669 0.5 1 333.2885 1.0 1 334.0171 0.5 1 335.2414 1.0 1 337.2574 7.5 10 338.2513 3.0 4 339.2721 13.0 17 340.2796 2.0 3 341.2976 1.0 1 341.6340 0.5 1 342.2281 0.5 1 346.8793 0.5 1 347.5378 0.5 1 348.3168 0.5 1 354.2274 0.5 1 355.2863 0.5 1 359.2839 0.5 1 363.2223 0.5 1 365.2353 1.0 1 367.5515 0.5 1 368.2395 0.5 1 375.2127 1.0 1 376.3389 0.5 1 378.0234 0.5 1 379.2997 1.0 1 380.2336 0.5 1 381.1634 0.5 1 389.3499 0.5 1 390.6928 0.5 1 391.2116 1.0 1 393.2900 0.5 1 399.3549 0.5 1 401.3851 1.0 1 405.2831 0.5 1 407.2472 0.5 1 408.2744 0.5 1 409.4490 1.0 1 415.3476 0.5 1 419.2852 0.5 1 420.8544 0.5 1 421.2609 0.5 1 427.2714 1.0 1 429.3823 1.0 1 431.3316 0.5 1 433.3466 0.5 1 435.3887 0.5 1 437.4020 0.5 1 439.3414 0.5 1 443.4133 0.5 1 448.3766 0.5 1 451.3519 1.5 2 458.6268 0.5 1 463.2709 0.5 1 465.4245 1.5 2 466.6999 0.5 1 467.4404 0.5 1 472.1288 0.5 1 474.2368 0.5 1 474.8317 0.5 1 475.2985 1.0 1 477.3550 0.5 1 478.4202 0.5 1 479.4279 1.5 2 485.4431 1.0 1 485.9091 0.5 1 486.8184 0.5 1 489.3675 1.0 1 491.3415 0.5 1 492.3390 0.5 1 493.4087 0.5 1 494.3011 0.5 1 496.2552 0.5 1 501.4572 1.0 1 502.4228 2.0 3 503.4374 1.0 1 505.4215 0.5 1 517.3718 0.5 1 519.0538 0.5 1 520.4330 2.0 3 524.4899 1.0 1 526.7424 1.0 1 527.4184 2.0 3 528.4457 2.0 3 532.4101 0.5 1 533.4484 0.5 1 535.4474 1.0 1 539.7613 0.5 1 545.4191 3.0 4 546.4554 1.0 1 547.3882 1.0 1 548.8047 0.5 1 549.3755 1.0 1 550.5118 0.5 1 550.8134 0.5 1 552.1085 0.5 1 554.2870 0.5 1 558.5810 0.5 1 559.6191 0.5 1 562.4979 0.5 1 563.3998 1.0 1 563.8447 0.5 1 564.4425 1.0 1 565.2823 1.0 1 568.7884 0.5 1 569.4430 2.0 3 570.1107 1.0 1 573.4493 15.0 20 574.1641 1.5 2 574.3931 3.5 5 574.5072 2.0 3 574.6340 4.0 5 574.9662 2.0 3 575.2422 2.0 3 575.4624 593.0 785 575.6790 2.5 3 575.8588 7.0 9 576.1462 5.5 7 576.3085 2.0 3 576.4732 317.5 420 576.6232 9.5 13 576.7861 7.0 9 576.9544 6.5 9 577.0727 7.0 9 577.2601 2.0 3 577.4787 603.5 799 577.8147 9.5 13 577.9421 5.5 7 578.2639 2.0 3 578.4882 305.0 404 578.7694 6.0 8 579.3116 3.0 4 579.5047 49.5 65 579.7092 5.5 7 579.9116 4.5 6 580.1323 3.5 5 580.2999 2.0 3 580.5063 1.5 2 580.6740 1.5 2 582.0683 1.5 2 586.0646 6.5 9 587.7074 9.0 12 588.5448 1.0 1 589.9398 3.0 4 591.9269 1.0 1 592.8608 3.0 4 594.2608 1.0 1 594.7047 1.0 1 598.7722 1.5 2 600.0207 2.0 3 600.1486 2.0 3 600.4189 2.5 3 600.6078 3.5 5 600.7653 1.5 2 601.4762 755.0 999 601.6097 14.0 19 601.8156 2.0 3 601.9693 5.0 7 602.1440 2.0 3 602.4850 296.0 392 602.7130 5.0 7 602.8142 1.5 2 603.1035 2.0 3 603.2863 5.0 7 603.5020 82.0 109 603.8992 2.0 3 604.0966 2.0 3 604.5093 7.0 9 605.2124 2.0 3 605.3751 2.5 3 610.3040 3.0 4 612.7005 2.0 3 614.6501 0.5 1 615.2177 2.0 3 616.1333 1.5 2 618.5189 1.0 1 620.3312 1.5 2 620.7579 2.0 3 621.5652 1.0 1 622.4399 2.0 3 623.6961 1.0 1 624.2043 0.5 1 625.0152 2.5 3 626.0115 1.0 1 626.5876 0.5 1 627.3384 1.0 1 628.3849 0.5 1 628.7742 0.5 1 629.0964 0.5 1 629.5060 2.0 3 630.2921 0.5 1 630.7224 0.5 1 631.1527 0.5 1 631.5293 0.5 1 632.3773 2.5 3 633.5196 2.5 3 634.4794 0.5 1 634.8436 0.5 1 635.5656 2.0 3 636.0583 0.5 1 636.7201 0.5 1 637.0714 0.5 1 637.5715 1.5 2 638.4845 1.0 1 639.3641 1.0 1 640.6712 0.5 1 641.5252 1.0 1 643.0314 0.5 1 643.6017 0.5 1 644.9404 1.0 1 645.6272 2.0 3 646.6116 1.5 2 647.5196 1.0 1 647.8466 0.5 1 648.3510 0.5 1 649.0601 0.5 1 650.3429 0.5 1 651.3809 0.5 1 652.0097 0.5 1 652.7481 0.5 1 653.2818 0.5 1 654.3771 0.5 1 654.7468 0.5 1 656.3576 1.0 1 657.6132 0.5 1 658.2931 1.0 1 659.9494 0.5 1 660.5685 0.5 1 661.5252 1.0 1 662.5791 0.5 1 663.5718 0.5 1 664.0408 0.5 1 668.5601 1.0 1 669.4187 1.5 2 670.5689 0.5 1 672.2060 0.5 1 672.8724 0.5 1 673.5392 0.5 1 674.0673 0.5 1 674.4011 0.5 1 675.2772 0.5 1 676.1959 0.5 1 677.3658 0.5 1 678.5090 1.0 1 679.1925 0.5 1 680.5606 0.5 1 684.3371 0.5 1 686.9307 0.5 1 688.6298 0.5 1 689.8104 0.5 1 694.5010 0.5 1 695.0656 0.5 1 701.6732 0.5 1 706.8452 0.5 1 709.7948 0.5 1 716.7585 0.5 1 731.6349 1.0 1 733.4971 0.5 1 745.6990 1.5 2 746.5911 0.5 1 747.9815 0.5 1 751.6468 0.5 1 755.5711 0.5 1 759.6829 0.5 1 760.5685 0.5 1 768.7114 0.5 1 773.6875 1.5 2 786.8085 0.5 1 794.0037 0.5 1 798.8539 0.5 1 830.5015 0.5 1 838.3274 0.5 1 839.7076 5.0 7 840.6854 2.5 3 841.2754 0.5 1 841.7813 3.5 5 851.8531 0.5 1 852.1812 0.5 1 853.8389 0.5 1 855.7017 0.5 1 856.4535 0.5 1 856.7826 0.5 1 857.7269 8.5 11 858.7055 12.0 16 859.7420 3.0 4 860.7051 0.5 1 862.0251 1.5 2 866.0068 0.5 1 867.5674 0.5 1 868.8610 0.5 1 869.6503 0.5 1 872.5896 0.5 1 874.6786 1.5 2 875.7517 2.0 3 876.2944 0.5 1 876.8334 1.0 1 883.4412 0.5 1 917.5982 0.5 1 919.1234 0.5 1 930.8640 0.5 1 933.5613 0.5 1 999.6700 0.5 1 1012.5086 0.5 1 //