MassBank Record: UT000523



 Triacylglycerol 16:1-18:1-18:1; LC-ESI-QTOF; MS; mouse WAT 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT000523
RECORD_TITLE: Triacylglycerol 16:1-18:1-18:1; 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$NAME: Triacylglycerol 16:1-18:1-18:1 CH$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$SAMPLE: WAT
AC$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$CHROMATOGRAPHY: RETENTION_TIME 61.193333 min AC$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 575.447693 MS$FOCUSED_ION: PRECURSOR_M/Z 874.7 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0fb9-0000096000-970dc36cd22eac4ede40 PK$ANNOTATION: m/z num { type mass error(ppm) }* 311.2457 1 [{16:1}-OH]+ 311.25862 -41.5088905811131 339.2745 1 [{18:1}-OH]+ 339.28992 -45.4478576905733 575.2223 1 [{16:1-18:1}-OH]+ 575.50394 -489.379794689025 575.4531 1 [{16:1-18:1}-OH]+ 575.50394 -88.3399686194916 575.7911 1 [{16:1-18:1}-OH]+ 575.50394 498.971388449722 603.2875 1 [{18:1-18:1}-OH]+ 603.53524 -410.481416130766 603.4944 1 [{18:1-18:1}-OH]+ 603.53524 -67.6679625203043 874.7149 1 [M+NH4]+ 874.78637 -81.6999469254308 PK$NUM_PEAK: 504 PK$PEAK: m/z int. rel.int. 203.1623 3.0 2 204.1505 0.5 1 205.1845 1.0 1 207.3991 0.5 1 209.1994 0.5 1 211.2098 0.5 1 211.9497 0.5 1 217.1410 0.5 1 219.2159 4.0 2 220.2049 1.0 1 221.1713 1.0 1 223.1503 2.0 1 226.5342 0.5 1 231.1914 1.0 1 233.1902 0.5 1 234.2051 0.5 1 235.1976 1.0 1 236.4618 2.0 1 237.2060 37.0 20 238.2180 3.0 2 239.2217 1.0 1 240.2247 0.5 1 242.1122 1.0 1 242.7457 0.5 1 244.1993 0.5 1 245.2107 2.0 1 245.9343 1.0 1 246.6654 0.5 1 247.2247 11.5 6 247.8609 0.5 1 248.2403 2.0 1 249.2199 1.0 1 249.9304 0.5 1 250.3792 0.5 1 251.0108 2.0 1 252.0637 1.0 1 254.2929 3.0 2 255.8178 1.0 1 256.2761 1.0 1 257.2456 0.5 1 258.0018 0.5 1 259.2705 1.5 1 261.2024 0.5 1 262.2418 0.5 1 262.5540 0.5 1 263.2253 6.0 3 264.2398 1.0 1 265.2378 85.0 46 266.2501 11.0 6 268.6822 3.5 2 269.7162 0.5 1 270.1165 1.0 1 270.9927 0.5 1 273.2626 0.5 1 273.7939 0.5 1 275.1512 2.0 1 277.3759 1.0 1 279.3412 0.5 1 280.3309 1.0 1 281.2505 0.5 1 282.2841 1.5 1 283.3466 2.0 1 284.7814 1.0 1 285.2334 0.5 1 286.6579 1.5 1 287.2353 2.0 1 288.2525 1.0 1 288.7618 0.5 1 293.2465 1.0 1 293.7142 0.5 1 294.2467 1.0 1 295.2625 1.0 1 297.2668 0.5 1 301.5285 0.5 1 303.2510 1.0 1 304.2308 1.0 1 307.2454 0.5 1 309.2383 1.0 1 309.5490 0.5 1 310.2937 2.0 1 311.2457 22.0 12 312.2420 4.0 2 313.2528 2.0 1 314.2581 1.5 1 314.8658 0.5 1 315.2745 1.0 1 316.1593 0.5 1 317.4554 1.0 1 318.4101 0.5 1 319.2610 1.5 1 319.6246 0.5 1 320.2695 1.5 1 321.2604 6.0 3 321.7196 1.0 1 322.2792 2.0 1 323.2821 0.5 1 324.2696 1.0 1 326.2056 0.5 1 327.3186 0.5 1 328.1232 0.5 1 330.3285 0.5 1 335.2414 0.5 1 336.8610 0.5 1 337.2542 1.0 1 338.2414 1.5 1 338.6092 1.5 1 339.2745 53.5 29 340.2853 16.5 9 341.2631 2.0 1 342.6542 1.0 1 343.1499 0.5 1 343.5815 1.0 1 345.0867 0.5 1 346.3709 0.5 1 346.7098 0.5 1 351.2910 0.5 1 351.7527 0.5 1 353.2607 0.5 1 355.5488 0.5 1 357.3228 1.0 1 357.6620 0.5 1 359.3448 0.5 1 362.2433 0.5 1 363.4468 0.5 1 366.8436 0.5 1 367.2795 1.0 1 375.3787 1.0 1 384.8308 0.5 1 385.3351 0.5 1 390.3437 0.5 1 391.2116 0.5 1 392.4622 0.5 1 393.3006 0.5 1 394.3206 0.5 1 395.7573 0.5 1 396.6738 0.5 1 403.3291 1.0 1 405.4016 0.5 1 407.9823 0.5 1 409.2919 0.5 1 411.3200 0.5 1 413.3967 0.5 1 414.4860 0.5 1 417.7517 1.0 1 419.3400 0.5 1 421.3049 0.5 1 422.5476 0.5 1 423.3184 0.5 1 425.2815 0.5 1 426.3532 0.5 1 427.4041 0.5 1 428.9220 0.5 1 431.5429 0.5 1 433.3801 0.5 1 435.3663 0.5 1 435.8022 0.5 1 437.4132 1.0 1 439.9139 0.5 1 445.3848 1.5 1 449.3295 0.5 1 452.2966 0.5 1 455.2962 0.5 1 459.3495 0.5 1 460.4403 0.5 1 463.3631 0.5 1 465.3591 0.5 1 466.3876 0.5 1 473.4443 0.5 1 475.7771 0.5 1 477.2439 1.0 1 478.4085 0.5 1 479.3693 0.5 1 481.4934 0.5 1 483.7399 0.5 1 484.7768 0.5 1 485.4254 0.5 1 487.4092 0.5 1 489.3378 1.0 1 493.4682 0.5 1 494.0868 0.5 1 496.5535 0.5 1 499.4808 0.5 1 501.4331 3.0 2 502.4648 1.0 1 503.2332 1.5 1 508.0731 0.5 1 509.4297 1.5 1 510.4776 0.5 1 511.4942 0.5 1 513.8702 0.5 1 515.9600 0.5 1 518.5476 1.0 1 519.1270 0.5 1 519.4807 1.5 1 520.3720 0.5 1 521.4473 1.0 1 522.3708 1.0 1 523.0134 0.5 1 523.4299 0.5 1 527.3817 0.5 1 528.3534 0.5 1 529.4575 3.0 2 530.0654 0.5 1 530.4354 1.0 1 530.9656 0.5 1 531.4223 0.5 1 531.9531 0.5 1 533.3803 1.0 1 535.2678 0.5 1 536.3831 1.0 1 538.2820 0.5 1 539.4752 0.5 1 540.3087 0.5 1 545.4483 2.0 1 546.1488 0.5 1 546.4992 0.5 1 547.4571 21.0 11 548.4714 3.5 2 549.4362 3.0 2 550.1099 0.5 1 550.4741 1.0 1 550.8134 0.5 1 551.4848 6.0 3 552.1085 0.5 1 552.4747 9.0 5 553.6663 6.0 3 554.8753 1.5 1 555.4157 1.0 1 555.8890 0.5 1 556.3940 0.5 1 558.1193 1.0 1 561.4572 1.5 1 562.3646 1.0 1 563.5015 1.5 1 564.6248 1.5 1 565.4606 0.5 1 566.1482 0.5 1 567.4265 5.5 3 571.2427 2.5 1 571.3450 2.0 1 571.4493 3.5 2 571.6011 1.5 1 571.9468 2.0 1 572.0671 2.5 1 572.2060 2.0 1 572.5367 7.5 4 572.6384 1.5 1 572.8016 7.5 4 573.0116 4.0 2 573.1446 5.0 3 573.4715 18.0 10 573.8006 4.5 2 573.9432 4.5 2 574.1109 14.0 8 574.2916 8.0 4 574.4617 10.0 5 574.5888 5.0 3 574.7030 3.5 2 574.9063 6.0 3 575.0527 12.5 7 575.2223 9.0 5 575.4531 1850.5 999 575.7911 18.5 10 575.9117 8.5 5 576.0819 11.0 6 576.2154 6.0 3 576.4774 1058.5 571 576.7638 8.5 5 576.9765 20.0 11 577.2782 13.5 7 577.4909 295.5 160 577.7340 6.0 3 577.8670 12.0 6 578.1137 10.5 6 578.2955 5.5 3 578.5074 56.0 30 578.7159 5.0 3 578.8361 3.5 2 578.9835 12.0 6 579.1878 5.5 3 579.4885 16.0 9 579.6790 6.5 4 579.8357 6.0 3 579.9496 3.0 2 580.0968 2.0 1 580.3515 6.5 4 580.5612 2.0 1 580.6998 3.0 2 580.9631 2.5 1 581.2322 2.0 1 581.3452 1.5 1 581.7422 2.0 1 582.6432 3.0 2 583.0246 1.5 1 583.8005 1.5 1 584.6239 4.0 2 585.7426 1.5 1 587.4900 2.0 1 589.4951 4.0 2 590.4948 1.5 1 598.5626 1.5 1 599.4471 3.0 2 599.5533 2.5 1 600.0587 3.5 2 600.5212 5.0 3 600.6472 3.0 2 600.8309 1.5 1 601.0409 1.5 1 601.4888 123.5 67 601.6580 3.5 2 601.9081 12.0 6 602.0257 1.5 1 602.1935 13.0 7 602.4951 68.0 37 602.7025 8.0 4 602.8142 2.0 1 602.9273 5.0 3 603.0915 5.5 3 603.2875 2.0 1 603.4944 1168.5 631 603.8884 18.5 10 604.0928 7.0 4 604.1982 4.5 2 604.3030 5.5 3 604.5115 685.5 370 604.8715 5.5 3 605.0259 5.5 3 605.1696 8.0 4 605.2881 2.0 1 605.5196 156.0 84 605.7360 5.0 3 605.8471 3.5 2 605.9689 3.0 2 606.1003 5.5 3 606.3259 8.0 4 606.5228 9.5 5 606.7870 3.5 2 606.9359 2.0 1 607.1468 2.0 1 607.3777 3.0 2 607.9228 2.5 1 608.1367 1.5 1 608.9424 1.5 1 611.4420 1.5 1 612.7335 2.0 1 614.7165 1.5 1 615.9516 1.5 1 618.8118 1.0 1 622.9944 4.0 2 624.3984 2.0 1 629.0876 3.0 2 630.5207 2.0 1 631.9129 4.0 2 634.1506 7.5 4 635.9278 1.5 1 637.2780 3.5 2 638.0313 0.5 1 638.8159 0.5 1 639.4928 4.5 2 640.3189 0.5 1 640.7525 0.5 1 641.7457 2.0 1 642.4817 1.0 1 643.7375 1.0 1 644.2403 0.5 1 645.0786 1.5 1 645.8041 0.5 1 646.2804 0.5 1 647.9611 2.5 1 648.5145 0.5 1 649.0805 2.0 1 649.8992 1.0 1 650.7207 1.5 1 652.3926 1.5 1 653.1484 2.0 1 654.2492 1.5 1 655.3704 2.0 1 655.9188 1.0 1 656.5108 1.5 1 657.5172 2.0 1 658.5610 0.5 1 659.4705 3.0 2 660.3897 0.5 1 661.1879 0.5 1 661.6975 1.5 1 662.1795 0.5 1 662.7262 1.5 1 664.0201 2.0 1 664.6135 1.0 1 664.9794 0.5 1 665.9296 2.5 1 667.1280 1.0 1 668.2002 0.5 1 669.0274 2.0 1 669.6265 0.5 1 670.0561 0.5 1 670.6706 1.5 1 671.2068 0.5 1 671.6508 0.5 1 672.2337 1.5 1 672.8585 0.5 1 674.1786 1.5 1 675.0825 0.5 1 675.4582 1.0 1 676.0148 0.5 1 676.5440 1.0 1 677.2684 1.0 1 678.0070 1.0 1 678.4672 0.5 1 680.0021 0.5 1 681.0356 1.0 1 682.4196 0.5 1 685.5422 0.5 1 686.2433 0.5 1 686.7343 0.5 1 687.6676 2.0 1 688.7070 1.0 1 689.2761 0.5 1 690.0777 0.5 1 690.6825 0.5 1 691.0344 0.5 1 693.8804 0.5 1 694.2048 0.5 1 697.3118 0.5 1 698.9811 0.5 1 699.7174 0.5 1 700.6808 0.5 1 703.8306 0.5 1 705.6357 0.5 1 709.7092 0.5 1 710.9269 1.5 1 713.3224 0.5 1 715.5979 0.5 1 717.1456 0.5 1 717.5471 0.5 1 722.2734 0.5 1 727.7227 0.5 1 730.9183 0.5 1 731.5264 0.5 1 738.6975 0.5 1 741.4941 0.5 1 744.5298 0.5 1 747.0593 0.5 1 748.2305 1.0 1 755.6595 0.5 1 756.8079 0.5 1 758.4584 0.5 1 771.1553 1.0 1 771.7576 0.5 1 777.6888 0.5 1 782.7437 0.5 1 784.7072 0.5 1 788.1757 0.5 1 788.7169 0.5 1 794.7883 0.5 1 832.4468 0.5 1 834.8276 0.5 1 835.3227 0.5 1 836.4371 0.5 1 837.7771 1.0 1 838.7227 1.0 1 839.1802 0.5 1 839.6989 11.5 6 840.7364 3.5 2 841.7957 2.0 1 842.8990 1.0 1 850.6503 0.5 1 851.2593 0.5 1 853.2756 0.5 1 853.8232 0.5 1 854.4647 1.0 1 855.1065 0.5 1 856.0423 2.0 1 857.6135 1.5 1 857.7263 27.5 15 858.7251 24.0 13 858.8565 2.0 1 859.7001 2.5 1 860.7994 1.0 1 862.0408 0.5 1 862.6854 0.5 1 863.4247 1.0 1 863.8653 0.5 1 871.4512 0.5 1 873.4439 1.0 1 874.7149 5.0 3 875.7651 5.0 3 876.3578 1.0 1 876.8532 2.0 1 877.8404 2.0 1 879.6472 1.5 1 880.4042 0.5 1 882.7729 0.5 1 885.6547 0.5 1 888.3176 0.5 1 889.5308 0.5 1 895.5772 0.5 1 897.3888 0.5 1 916.9009 0.5 1 931.7300 0.5 1 971.3326 0.5 1 1020.4803 0.5 1 1021.3870 0.5 1 1042.1271 0.5 1 //