MassBank Record: UT000563



 Triacylglycerol 17:0-18:1-18:1; LC-ESI-QTOF; MS; mouse WAT 
Mass Spectrum
Chemical Structure

ACCESSION: UT000563
RECORD_TITLE: Triacylglycerol 17:0-18:1-18:1; 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$NAME: Triacylglycerol 17:0-18:1-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C56H104O6 CH$EXACT_MASS: 872.78329 CH$SMILES: C(CCCCCCCCC)CCCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(CCC=CCCCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C56H104O6/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/h40-41,43-44,53H,4-39,42,45-52H2,1-3H3/b43-40-,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$CHROMATOGRAPHY: RETENTION_TIME 66.156670 min AC$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 591.523010 MS$FOCUSED_ION: PRECURSOR_M/Z 890.8 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0006-0000095000-d69db9667d40d0a5129f PK$ANNOTATION: m/z num { type mass error(ppm) }* 327.2799 1 [{17:0}-OH]+ 327.28992 -30.6150583555927 339.2532 1 [{18:1}-OH]+ 339.28992 -108.226026874015 591.5068 1 [{17:0-18:1}-OH]+ 591.53524 -48.0782852430668 591.8226 1 [{17:0-18:1}-OH]+ 591.53524 485.786780851672 603.5050 1 [{18:1-18:1}-OH]+ 603.53524 -50.1047793001265 890.7608 1 [M+NH4]+ 890.81767 -63.8402244535669 PK$NUM_PEAK: 239 PK$PEAK: m/z int. rel.int. 219.1786 1.5 3 221.1355 0.5 1 223.1383 0.5 1 233.2229 0.5 1 236.2251 0.5 1 237.1889 1.0 2 238.8574 0.5 1 239.2355 3.0 5 240.2579 0.5 1 245.1960 0.5 1 247.2257 2.5 4 248.1138 1.0 2 251.1931 1.0 2 253.2509 1.0 2 254.2232 0.5 1 261.2283 0.5 1 262.2331 0.5 1 263.2224 1.5 3 264.2310 1.0 2 265.2364 10.0 17 266.2715 1.0 2 267.2247 1.0 2 268.0218 0.5 1 268.3638 0.5 1 270.2440 0.5 1 275.2488 0.5 1 279.2473 2.0 3 280.2637 1.0 2 281.5919 0.5 1 282.3201 0.5 1 285.2153 0.5 1 289.2442 0.5 1 292.8615 0.5 1 293.2556 1.0 2 296.3352 0.5 1 297.2946 0.5 1 298.3110 0.5 1 299.2365 0.5 1 308.2598 0.5 1 311.2375 0.5 1 311.6439 0.5 1 312.2775 0.5 1 313.2528 1.5 3 314.2834 1.5 3 315.2840 0.5 1 316.2069 0.5 1 319.2562 1.0 2 320.6688 0.5 1 321.2635 2.0 3 322.2816 2.5 4 325.3141 2.0 3 327.2799 1.5 3 328.2638 1.0 2 329.1812 1.0 2 330.2215 0.5 1 335.2905 1.0 2 336.1931 1.5 3 337.2738 0.5 1 338.0216 0.5 1 339.2532 1.5 3 339.8057 0.5 1 340.2835 2.5 4 340.6649 0.5 1 341.3372 1.0 2 342.2677 0.5 1 342.7037 0.5 1 353.2783 2.0 3 354.3383 0.5 1 355.2863 1.0 2 356.2861 0.5 1 367.3052 0.5 1 426.4306 0.5 1 437.3460 0.5 1 440.9814 0.5 1 448.4446 0.5 1 471.3729 0.5 1 487.6693 0.5 1 493.3612 0.5 1 501.5291 0.5 1 510.4776 0.5 1 515.4858 0.5 1 517.4570 0.5 1 518.4684 0.5 1 526.9514 1.0 2 529.4739 0.5 1 535.3998 1.5 3 543.5120 0.5 1 545.4734 0.5 1 545.7860 0.5 1 547.5198 2.0 3 548.4911 1.0 2 549.4319 1.5 3 550.4490 2.0 3 556.8361 0.5 1 557.3669 0.5 1 558.7835 0.5 1 559.7902 1.0 2 561.1020 0.5 1 561.9775 0.5 1 562.5106 0.5 1 563.4813 27.0 46 564.4785 12.0 20 565.4701 4.0 7 566.6324 0.5 1 568.2522 0.5 1 572.0876 0.5 1 572.9139 1.0 2 573.4330 1.0 2 575.4691 27.0 46 576.4831 12.0 20 577.4976 180.5 307 578.5044 84.0 143 579.5304 9.5 16 581.4510 2.5 4 582.5140 4.0 7 583.4189 1.0 2 583.9816 0.5 1 584.4950 1.5 3 584.9977 1.0 2 585.6584 2.0 3 587.8696 2.0 3 589.4937 47.0 80 589.6543 4.0 7 590.2314 2.0 3 590.4953 13.5 23 590.6152 2.0 3 590.9242 1.5 3 591.5068 588.0 999 591.8226 2.5 4 591.9236 4.0 7 592.0961 1.5 3 592.3959 5.0 8 592.5144 262.5 446 592.9302 2.0 3 593.0998 2.0 3 593.5254 48.5 82 593.6345 4.5 8 593.7388 2.0 3 593.9476 2.5 4 594.4305 1.5 3 594.5610 5.0 8 595.5536 1.5 3 596.0895 1.5 3 597.5806 1.5 3 603.5050 210.0 357 603.9701 4.5 8 604.5107 109.0 185 605.5158 47.0 80 606.5070 16.5 28 607.5246 4.0 7 610.9655 1.0 2 612.2933 5.5 9 613.3613 3.5 6 617.5244 225.0 382 617.6537 4.5 8 617.8533 1.5 3 618.5281 72.5 123 619.5376 30.5 52 620.5602 8.5 14 621.0114 1.5 3 624.7688 5.5 9 625.8843 1.0 2 626.3241 1.5 3 626.8758 1.0 2 628.7015 6.0 10 630.4333 1.0 2 630.9420 1.5 3 631.5490 12.0 20 632.5497 5.0 8 634.7492 1.0 2 635.3429 1.0 2 636.0989 1.5 3 636.8620 1.0 2 637.5446 1.0 2 640.5448 1.5 3 641.8508 0.5 1 642.2307 0.5 1 644.3898 0.5 1 644.8384 0.5 1 645.6253 3.5 6 646.5391 1.0 2 647.0633 1.0 2 647.6785 1.5 3 649.2919 0.5 1 650.6706 0.5 1 651.6611 1.0 2 651.9960 0.5 1 653.5418 1.0 2 654.8975 0.5 1 655.3772 0.5 1 656.3645 0.5 1 656.6800 0.5 1 657.4897 0.5 1 659.2482 0.5 1 659.8944 0.5 1 661.7043 1.0 2 663.9995 0.5 1 664.3375 1.0 2 665.2141 0.5 1 665.8771 0.5 1 667.5637 0.5 1 669.4464 0.5 1 673.1086 0.5 1 673.6365 0.5 1 677.9373 0.5 1 683.9730 0.5 1 684.3932 0.5 1 688.6648 1.0 2 689.9370 0.5 1 693.0344 0.5 1 694.9810 0.5 1 700.5533 0.5 1 708.4830 0.5 1 719.5565 0.5 1 730.2526 0.5 1 745.8305 0.5 1 757.6183 0.5 1 761.6469 0.5 1 764.9159 0.5 1 767.6727 0.5 1 799.4593 0.5 1 815.6174 0.5 1 849.3701 0.5 1 855.7838 2.0 3 856.7575 2.5 4 857.6683 1.0 2 870.1556 0.5 1 872.9534 1.0 2 873.7603 3.0 5 874.7283 3.5 6 875.8348 0.5 1 876.4054 0.5 1 877.5628 0.5 1 887.9665 0.5 1 890.7608 2.0 3 891.8398 1.0 2 892.8394 2.5 4 984.1231 0.5 1 1045.4655 0.5 1 //