MassBank Record: UT000549



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

ACCESSION: UT000549
RECORD_TITLE: Triacylglycerol 16:0-18:1-18:1; 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$NAME: Triacylglycerol 16:0-18:1-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C55H102O6 CH$EXACT_MASS: 858.76764 CH$SMILES: C(=CCCCCCCCCCCCCC)CCC(=O)OC(COC(CCC=CCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C55H102O6/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/h39-40,42-43,52H,4-38,41,44-51H2,1-3H3/b42-39-,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$SAMPLE: WAT
AC$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$CHROMATOGRAPHY: RETENTION_TIME 64.502831 min AC$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 577.453064 MS$FOCUSED_ION: PRECURSOR_M/Z 876.8 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0fb9-0000096000-0ba899a6eae7c6d2d0ea PK$ANNOTATION: m/z num { type mass error(ppm) }* 313.2580 1 [{16:0}-OH]+ 313.27427 -51.9353217231022 339.2699 1 [{18:1}-OH]+ 339.28992 -59.0055843686372 577.4592 1 [{16:0-18:1}-OH]+ 577.51959 -104.567881411579 577.8182 1 [{16:0-18:1}-OH]+ 577.51959 517.05605345795 603.2580 1 [{18:1-18:1}-OH]+ 603.53524 -459.360086413523 603.4868 1 [{18:1-18:1}-OH]+ 603.53524 -80.2604335084523 876.7407 1 [M+NH4]+ 876.80202 -69.9359702661535 PK$NUM_PEAK: 511 PK$PEAK: m/z int. rel.int. 205.2075 1.0 1 209.1375 1.0 1 214.7100 0.5 1 217.5041 0.5 1 219.1892 0.5 1 221.2071 2.0 1 222.7507 1.0 1 223.7386 0.5 1 230.0369 0.5 1 237.1971 2.5 1 237.9626 2.0 1 238.5597 1.5 1 239.2295 36.0 17 240.2496 3.5 2 241.2215 1.0 1 242.1788 1.0 1 242.9042 0.5 1 243.5472 0.5 1 243.9317 0.5 1 245.2044 1.0 1 246.3963 0.5 1 247.2285 27.0 12 248.2283 3.5 2 249.2198 0.5 1 251.1823 3.5 2 252.6804 1.0 1 254.4366 0.5 1 255.2144 0.5 1 256.2162 1.5 1 257.2456 2.0 1 259.0349 0.5 1 261.1937 0.5 1 261.7738 0.5 1 263.1964 3.5 2 265.2367 103.5 48 266.2417 19.5 9 267.2510 2.5 1 268.5443 3.5 2 270.3761 1.5 1 272.0249 0.5 1 272.8999 1.0 1 273.5460 0.5 1 274.1218 0.5 1 275.2814 1.5 1 277.0996 0.5 1 278.4917 1.0 1 279.2338 0.5 1 279.7798 0.5 1 280.2189 1.0 1 282.2785 4.0 2 283.2655 1.5 1 284.3298 0.5 1 284.8176 0.5 1 285.2605 0.5 1 287.2444 0.5 1 288.3616 0.5 1 290.0096 0.5 1 290.7487 0.5 1 293.2648 1.0 1 294.2650 0.5 1 295.2302 0.5 1 297.2946 2.0 1 298.9123 0.5 1 300.1077 0.5 1 300.8594 0.5 1 303.2044 1.0 1 305.6988 0.5 1 309.1912 0.5 1 311.2092 1.0 1 311.6439 0.5 1 312.2870 1.0 1 313.2580 29.0 13 314.2692 3.0 1 314.6284 0.5 1 314.9323 0.5 1 315.2555 1.5 1 316.3497 0.5 1 317.7893 0.5 1 319.1605 1.0 1 321.2703 10.0 5 322.2720 1.5 1 322.8875 0.5 1 323.2724 1.5 1 324.2647 0.5 1 326.4571 0.5 1 332.5314 0.5 1 334.6829 0.5 1 336.4876 0.5 1 336.9937 2.0 1 337.7329 1.5 1 339.2699 39.0 18 340.2866 7.0 3 341.2878 1.5 1 342.3172 0.5 1 343.7254 0.5 1 344.1226 1.0 1 345.1264 0.5 1 347.1387 0.5 1 349.3668 0.5 1 351.1956 1.0 1 354.2979 0.5 1 357.3076 0.5 1 365.3478 0.5 1 367.3000 1.0 1 369.2780 0.5 1 370.5962 0.5 1 371.0396 0.5 1 373.4361 0.5 1 374.2747 0.5 1 377.4095 1.0 1 380.2753 0.5 1 388.9063 0.5 1 392.2077 0.5 1 392.6266 1.0 1 393.2900 1.0 1 396.0555 0.5 1 401.3369 0.5 1 403.3560 0.5 1 405.3262 0.5 1 414.4642 0.5 1 417.4562 0.5 1 423.4506 0.5 1 426.0990 0.5 1 434.5289 0.5 1 439.5995 0.5 1 440.2509 0.5 1 441.8813 0.5 1 445.3886 0.5 1 450.2152 0.5 1 467.2205 0.5 1 472.9319 0.5 1 476.7820 0.5 1 477.6826 0.5 1 478.9239 0.5 1 484.4468 0.5 1 485.8265 0.5 1 486.4759 0.5 1 490.6890 0.5 1 493.3373 0.5 1 493.7180 0.5 1 494.4559 0.5 1 499.3253 0.5 1 501.4891 1.5 1 502.4888 0.5 1 503.4975 1.5 1 504.0623 0.5 1 504.4951 0.5 1 504.8680 0.5 1 505.4697 0.5 1 511.4821 0.5 1 512.5078 1.5 1 516.1182 0.5 1 517.3230 0.5 1 519.4686 0.5 1 520.4208 0.5 1 521.4595 2.0 1 521.8631 0.5 1 522.5361 0.5 1 523.8954 0.5 1 525.6493 0.5 1 526.7055 0.5 1 528.8828 0.5 1 529.4908 4.0 2 530.0531 1.5 1 530.4753 2.0 1 531.0644 0.5 1 534.1411 0.5 1 535.3544 0.5 1 539.8110 0.5 1 540.4954 0.5 1 542.4265 1.0 1 543.7429 1.0 1 544.6484 0.5 1 545.4608 0.5 1 547.4534 2.5 1 548.6197 2.0 1 549.4715 43.0 20 549.5952 1.5 1 550.4683 14.0 6 551.4544 3.0 1 552.0770 1.0 1 552.4733 1.0 1 553.1656 1.5 1 553.9088 0.5 1 554.5012 0.5 1 556.0152 1.0 1 557.4870 1.0 1 561.2986 1.0 1 562.3709 0.5 1 563.4422 1.5 1 564.0864 0.5 1 564.4424 0.5 1 565.1169 0.5 1 565.9572 1.0 1 566.4987 1.0 1 567.2571 1.5 1 568.2044 2.0 1 571.7162 1.5 1 573.3305 2.5 1 573.4751 3.5 2 573.6254 3.0 1 573.7280 2.0 1 573.8643 9.5 4 574.0213 4.0 2 574.2693 5.0 2 574.3998 4.0 2 574.6645 10.5 5 574.8202 4.0 2 574.9213 1.5 1 575.0727 5.0 2 575.2390 2.0 1 575.4864 75.5 35 575.7153 3.0 1 575.8861 8.0 4 576.0685 14.0 6 576.2390 14.5 7 576.5005 52.0 24 576.6542 9.0 4 576.8640 14.5 7 577.1452 15.0 7 577.4592 2174.0 999 577.8182 24.0 11 577.9582 20.0 9 578.1176 16.5 8 578.2221 2.0 1 578.4885 1510.0 694 578.8099 5.0 2 578.9713 19.5 9 579.1780 16.0 7 579.5056 355.5 163 579.7435 6.5 3 579.9470 20.5 9 580.1865 10.0 5 580.3825 5.0 2 580.5471 31.0 14 580.7411 5.0 2 580.8643 4.0 2 581.0049 11.0 5 581.1257 2.0 1 581.3908 6.5 3 581.5565 8.0 4 581.8372 9.5 4 581.9375 4.0 2 582.0683 1.5 1 582.2249 4.0 2 582.4785 4.0 2 582.6552 3.5 2 582.8177 3.5 2 582.9806 2.5 1 583.1124 2.5 1 583.3801 2.0 1 584.0722 2.5 1 584.4345 1.5 1 584.7857 4.0 2 585.5612 1.5 1 585.6933 2.5 1 585.8463 2.5 1 586.3777 1.5 1 586.8932 2.0 1 587.2597 1.5 1 587.5192 1.5 1 587.7139 2.0 1 587.9423 2.5 1 588.0676 2.0 1 590.0525 2.0 1 590.2217 2.0 1 591.0544 1.5 1 591.5068 2.0 1 592.9433 1.5 1 594.5643 2.0 1 596.1091 2.0 1 598.3007 1.5 1 598.6019 1.5 1 599.0081 1.5 1 599.6635 2.0 1 599.9191 2.0 1 600.1237 5.0 2 600.4241 2.5 1 600.6603 1.5 1 600.8572 2.0 1 601.0644 9.5 4 601.2331 5.5 3 601.4421 8.0 4 601.6448 2.5 1 601.8156 3.5 2 601.9703 4.5 2 602.0816 4.0 2 602.2820 6.0 3 602.4883 5.0 2 602.6433 14.0 6 602.8077 10.0 5 602.9194 4.0 2 603.1210 7.5 3 603.2580 12.0 6 603.4868 1658.5 762 603.8643 26.5 12 604.0197 13.0 6 604.1865 4.5 2 604.3138 7.0 3 604.5072 910.0 418 604.8704 17.5 8 605.1547 11.5 5 605.3339 11.5 5 605.5247 285.5 131 605.8799 12.0 6 606.0927 8.5 4 606.2204 4.0 2 606.3555 4.0 2 606.5358 32.0 15 606.7081 9.5 4 606.8995 6.0 3 607.0941 2.0 1 607.2293 2.0 1 607.5369 8.0 4 607.7142 1.5 1 608.2084 3.5 2 608.4536 2.0 1 608.5989 2.0 1 608.9864 4.5 2 609.4082 2.0 1 609.5150 3.0 1 610.0879 3.0 1 610.5685 1.5 1 611.2831 1.5 1 611.5612 1.5 1 612.9191 2.0 1 613.3765 1.5 1 614.5970 2.0 1 617.3876 1.5 1 622.1662 6.0 3 625.4057 4.0 2 628.4587 2.0 1 629.4321 3.0 1 631.5363 14.5 7 632.4985 4.0 2 634.0667 9.0 4 635.2889 2.0 1 636.9498 1.0 1 637.9276 3.0 1 639.4941 11.0 5 641.1591 1.0 1 642.3121 1.0 1 643.0043 0.5 1 643.4761 2.0 1 644.3581 1.5 1 645.0786 1.5 1 645.8245 2.0 1 646.7660 1.5 1 647.3698 1.0 1 647.8227 2.0 1 648.3510 0.5 1 648.9646 1.0 1 649.9163 2.0 1 650.7253 0.5 1 651.6384 3.0 1 652.7072 1.0 1 654.4208 2.5 1 655.4183 2.0 1 656.4194 0.5 1 656.7485 0.5 1 657.2929 1.5 1 658.2863 1.0 1 659.5507 1.0 1 660.6235 0.5 1 660.9401 0.5 1 661.4266 1.5 1 662.0280 1.0 1 662.7215 1.5 1 664.0638 1.5 1 665.2055 4.0 2 666.3746 1.5 1 667.1764 2.0 1 668.7954 1.0 1 669.3633 0.5 1 669.6819 0.5 1 670.3214 3.5 2 671.2207 1.0 1 672.1921 0.5 1 672.6966 1.5 1 673.1780 0.5 1 673.5809 0.5 1 674.3663 1.0 1 674.7626 0.5 1 675.6043 1.0 1 676.2446 1.0 1 676.6832 1.0 1 677.4494 0.5 1 677.7700 0.5 1 678.1464 1.0 1 679.4437 0.5 1 679.9462 0.5 1 680.5020 2.5 1 682.5175 0.5 1 683.6976 1.5 1 684.2740 1.0 1 685.1497 1.5 1 686.1871 0.5 1 686.5238 0.5 1 688.0397 0.5 1 689.2621 0.5 1 690.5137 0.5 1 692.4708 0.5 1 693.0485 0.5 1 693.4856 0.5 1 694.1343 0.5 1 694.9103 0.5 1 695.5880 0.5 1 696.8312 0.5 1 698.5283 0.5 1 703.4045 0.5 1 704.7826 1.0 1 706.3896 0.5 1 707.2010 0.5 1 707.7564 0.5 1 709.0390 0.5 1 709.6379 0.5 1 712.0360 0.5 1 712.3647 0.5 1 714.7389 0.5 1 715.7698 0.5 1 720.2891 0.5 1 720.9071 1.0 1 722.6332 0.5 1 724.8658 0.5 1 726.3080 0.5 1 727.3185 0.5 1 733.4101 0.5 1 733.8017 0.5 1 737.3448 0.5 1 742.3546 0.5 1 742.7922 0.5 1 744.0039 0.5 1 759.8600 0.5 1 764.0128 0.5 1 767.3315 0.5 1 769.7064 0.5 1 776.3008 0.5 1 776.6440 0.5 1 779.1976 1.0 1 787.2139 0.5 1 788.4012 0.5 1 788.8522 0.5 1 790.6127 0.5 1 793.8829 0.5 1 795.5885 0.5 1 811.9670 0.5 1 816.4434 0.5 1 826.6948 0.5 1 830.4090 0.5 1 839.5369 0.5 1 841.6850 4.0 2 842.7281 4.0 2 844.7576 0.5 1 845.3646 0.5 1 845.7072 0.5 1 854.7934 0.5 1 855.6389 0.5 1 857.8251 1.0 1 858.5388 1.0 1 859.7563 19.0 9 860.7582 10.5 5 861.6793 1.5 1 862.7955 1.0 1 864.4161 0.5 1 864.7467 0.5 1 867.1731 0.5 1 869.7924 0.5 1 873.9661 0.5 1 874.7577 0.5 1 875.7397 0.5 1 876.7407 6.5 3 877.7585 3.0 1 878.8004 1.0 1 879.6021 1.0 1 882.0414 0.5 1 883.0912 0.5 1 883.5049 0.5 1 888.8602 0.5 1 891.3842 0.5 1 893.4635 0.5 1 898.3995 1.5 1 904.4759 1.0 1 914.0012 1.0 1 915.0698 0.5 1 918.0848 0.5 1 920.6661 0.5 1 925.0576 0.5 1 925.8394 1.0 1 945.6898 0.5 1 950.8339 0.5 1 954.5191 0.5 1 957.6978 0.5 1 959.3886 0.5 1 970.8155 0.5 1 977.8347 0.5 1 979.9956 0.5 1 982.9477 0.5 1 988.9327 0.5 1 991.6621 0.5 1 994.3279 0.5 1 996.4731 0.5 1 1002.8381 0.5 1 1006.5377 0.5 1 1008.7130 0.5 1 1014.0596 0.5 1 1015.8676 0.5 1 1018.4460 0.5 1 1026.9900 0.5 1 1034.0023 0.5 1 1040.7448 0.5 1 1041.6086 0.5 1 //