MassBank Record: UT000516



 Triacylglycerol 17:1-18:1-18:1; LC-ESI-QTOF; MS; mouse WAT 
Mass Spectrum
Chemical Structure

ACCESSION: UT000516
RECORD_TITLE: Triacylglycerol 17:1-18:1-18:1; 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$NAME: Triacylglycerol 17:1-18:1-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C56H102O6 CH$EXACT_MASS: 870.76764 CH$SMILES: C(CC)CCCCCCCCCC=CCCC(OCC(COC(CCC=CCCCCCCCCCCCCC)=O)OC(CCC=CCCCCCCCCCCCCC)=O)=O CH$IUPAC: InChI=1S/C56H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h39-44,53H,4-38,45-52H2,1-3H3/b42-39-,43-40-,44-41-
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$CHROMATOGRAPHY: RETENTION_TIME 63.075500 min AC$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 589.493408 MS$FOCUSED_ION: PRECURSOR_M/Z 888.8 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0udu-0000095000-85ca6f2ea39137388510 PK$ANNOTATION: m/z num { type mass error(ppm) }* 325.2618 1 [{17:1}-OH]+ 325.27427 -38.336877983025 339.2793 1 [{18:1}-OH]+ 339.28992 -31.3006646351804 589.4896 1 [{17:1-18:1}-OH]+ 589.51959 -50.8719311600789 603.5041 1 [{18:1-18:1}-OH]+ 603.53524 -51.5959929697731 888.7245 1 [M+NH4]+ 888.80202 -87.2185236481977 PK$NUM_PEAK: 307 PK$PEAK: m/z int. rel.int. 203.1648 0.5 1 205.1461 0.5 1 207.1987 0.5 1 208.1476 0.5 1 217.1647 0.5 1 219.2050 1.0 2 220.1890 0.5 1 223.1983 1.0 2 225.2105 1.0 2 227.1470 0.5 1 229.2012 0.5 1 234.2215 0.5 1 235.2305 0.5 1 236.6120 0.5 1 237.2610 2.0 4 239.2362 2.0 4 240.1915 0.5 1 241.1883 0.5 1 242.8458 0.5 1 243.2047 0.5 1 244.4923 1.0 2 245.2044 1.5 3 246.2031 1.0 2 247.2207 1.5 3 248.2882 1.5 3 250.0997 0.5 1 251.2367 4.0 8 252.2210 1.0 2 252.7953 1.0 2 253.2310 1.5 3 254.2445 1.0 2 255.2187 1.0 2 259.2159 1.0 2 261.2369 1.0 2 262.3762 1.0 2 263.2044 7.0 15 264.2586 3.0 6 265.2492 15.5 32 266.2541 1.0 2 266.8660 0.5 1 267.2247 1.5 3 267.7501 1.0 2 269.1054 1.0 2 270.2353 0.5 1 277.2645 1.0 2 277.8666 0.5 1 278.2237 0.5 1 278.5274 0.5 1 279.2577 3.0 6 280.3235 3.0 6 281.0620 0.5 1 282.2616 1.0 2 283.2475 1.0 2 284.9531 0.5 1 285.5952 0.5 1 292.2479 1.0 2 293.2465 1.0 2 293.8978 0.5 1 301.2125 0.5 1 307.2454 2.0 4 311.2227 3.5 7 313.2765 3.0 6 314.2818 1.0 2 319.2493 4.5 9 321.2731 1.0 2 324.8532 0.5 1 325.2618 3.0 6 326.3217 1.5 3 327.2642 4.0 8 328.2638 2.0 4 331.0587 0.5 1 333.2739 0.5 1 336.6301 1.0 2 337.2886 2.0 4 338.2578 0.5 1 338.6026 1.0 2 339.2793 8.5 18 340.2598 3.0 6 341.2532 2.0 4 349.4969 0.5 1 352.1043 0.5 1 353.2707 1.0 2 354.2241 1.5 3 363.2019 0.5 1 366.7820 0.5 1 367.3052 0.5 1 375.3631 0.5 1 381.3724 0.5 1 388.4102 0.5 1 392.8654 0.5 1 408.2852 0.5 1 410.6471 0.5 1 419.3509 0.5 1 433.1795 0.5 1 451.3405 0.5 1 465.5266 1.0 2 466.5264 0.5 1 479.4044 0.5 1 491.4305 1.0 2 492.3270 0.5 1 497.4606 0.5 1 499.1577 0.5 1 501.4811 1.0 2 503.4494 1.0 2 505.4215 0.5 1 507.3975 0.5 1 513.4881 1.0 2 514.4652 0.5 1 515.4615 0.5 1 516.5562 0.5 1 517.5788 0.5 1 518.7123 0.5 1 519.3709 0.5 1 521.0439 0.5 1 521.4839 0.5 1 523.4543 0.5 1 527.5046 0.5 1 528.4518 0.5 1 529.4677 1.0 2 530.5093 0.5 1 530.9039 0.5 1 534.0668 0.5 1 534.4567 1.0 2 535.4907 0.5 1 541.3920 0.5 1 543.4993 0.5 1 546.4241 0.5 1 547.4634 1.0 2 548.4410 1.0 2 549.4529 1.5 3 550.4992 0.5 1 555.4598 0.5 1 558.1509 0.5 1 558.4798 0.5 1 559.4756 1.5 3 559.9485 0.5 1 560.5441 0.5 1 561.0005 0.5 1 561.4638 11.5 24 561.9521 0.5 1 562.4810 4.5 9 563.0569 0.5 1 563.5015 2.5 5 564.9005 0.5 1 565.4860 0.5 1 565.8425 0.5 1 567.4229 0.5 1 568.2778 0.5 1 568.5969 0.5 1 570.0660 0.5 1 571.1019 0.5 1 571.4474 0.5 1 573.4886 4.5 9 574.4335 2.0 4 575.4824 100.5 209 576.4757 35.5 74 577.4836 23.0 48 579.4812 2.0 4 580.2483 1.0 2 580.8805 0.5 1 581.4657 1.5 3 581.9132 1.0 2 582.4903 1.5 3 583.6866 2.5 5 584.4604 1.0 2 587.4899 8.0 17 588.1553 1.5 3 588.4150 2.0 4 589.4896 480.5 999 589.9374 6.5 14 590.4955 213.0 443 590.7941 1.5 3 590.9685 5.0 10 591.5102 186.0 387 591.9789 1.5 3 592.1873 1.5 3 592.5312 46.5 97 592.7282 5.0 10 593.1229 4.5 9 593.5258 16.5 34 593.8693 1.5 3 594.5636 2.5 5 599.9126 1.5 3 601.4937 100.0 208 602.3476 2.0 4 602.5094 52.0 108 603.5041 235.5 490 603.9137 2.5 5 604.0868 2.0 4 604.4059 3.5 7 604.5146 100.0 208 605.3671 1.5 3 605.5375 21.0 44 606.5402 1.5 3 610.4230 1.0 2 611.2646 2.5 5 612.5148 1.0 2 613.1379 1.0 2 614.1591 1.0 2 615.5053 91.0 189 616.5167 45.0 94 616.6295 2.5 5 617.5185 50.0 104 617.6271 3.5 7 618.4057 2.0 4 618.5233 12.0 25 619.5085 3.5 7 620.7845 1.5 3 621.7054 1.0 2 623.6293 1.0 2 624.3836 2.5 5 625.8507 1.0 2 626.5307 2.0 4 626.9764 0.5 1 627.3115 0.5 1 628.0628 0.5 1 628.9756 1.0 2 629.5047 10.0 21 630.5206 2.5 5 631.1393 0.5 1 631.5630 2.0 4 632.7442 2.0 4 633.6570 1.0 2 634.8571 0.5 1 635.2484 0.5 1 635.7747 0.5 1 636.7674 3.0 6 637.4364 0.5 1 638.0110 1.0 2 638.6739 1.0 2 639.3979 1.5 3 640.7830 2.0 4 641.4846 0.5 1 642.0407 0.5 1 642.3663 0.5 1 642.7328 0.5 1 643.4048 2.0 4 644.0093 0.5 1 644.6345 1.0 2 645.1240 1.0 2 645.5048 0.5 1 647.7990 1.0 2 648.4055 0.5 1 649.0328 0.5 1 649.5784 0.5 1 650.4863 1.0 2 651.2853 1.0 2 653.1723 1.0 2 653.6376 0.5 1 655.7610 0.5 1 656.0764 0.5 1 656.8034 0.5 1 657.9978 0.5 1 659.9494 0.5 1 661.1237 1.5 3 661.6561 1.5 3 664.9563 1.5 3 667.3977 0.5 1 667.8127 0.5 1 673.8589 0.5 1 675.6947 0.5 1 676.3420 1.0 2 678.0349 0.5 1 680.5886 0.5 1 683.3851 0.5 1 684.7293 0.5 1 690.6685 0.5 1 691.4567 0.5 1 692.2594 0.5 1 692.7385 0.5 1 695.3903 0.5 1 701.5313 0.5 1 713.9947 0.5 1 716.4289 0.5 1 741.7275 0.5 1 745.7282 0.5 1 753.4828 0.5 1 755.4682 0.5 1 760.5389 0.5 1 774.6757 0.5 1 787.6647 0.5 1 789.7247 0.5 1 817.8667 0.5 1 847.3273 0.5 1 853.7561 7.0 15 854.7308 4.0 8 855.6545 1.0 2 868.3718 0.5 1 869.7924 0.5 1 871.7357 10.0 21 872.7443 4.5 9 873.7603 3.0 6 874.7102 0.5 1 875.3754 0.5 1 878.1656 0.5 1 881.8665 0.5 1 887.7750 0.5 1 888.1262 0.5 1 888.7245 2.0 4 889.7810 3.0 6 890.7449 1.0 2 897.6294 0.5 1 948.7383 0.5 1 954.4365 0.5 1 957.5818 0.5 1 1004.8737 0.5 1 1010.3462 0.5 1 //