MassBank Record: UT000548



 Triacylglycerol 15:0-18:1-18:1; LC-ESI-QTOF; MS; mouse WAT 
Mass Spectrum
Chemical Structure

ACCESSION: UT000548
RECORD_TITLE: Triacylglycerol 15:0-18:1-18:1; 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$NAME: Triacylglycerol 15:0-18:1-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C54H100O6 CH$EXACT_MASS: 844.75199 CH$SMILES: C(=CCCCCCCCCCCCCC)CCC(OC(COC(CCCCCCCCCCCCCC)=O)COC(CCC=CCCCCCCCCCCCCC)=O)=O CH$IUPAC: InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h38-39,41-42,51H,4-37,40,43-50H2,1-3H3/b41-38-,42-39-
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$CHROMATOGRAPHY: RETENTION_TIME 62.917835 min AC$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 563.463379 MS$FOCUSED_ION: PRECURSOR_M/Z 862.8 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-03fr-0000091000-550219b1b9989a012e56 PK$ANNOTATION: m/z num { type mass error(ppm) }* 299.2318 1 [{15:0}-OH]+ 299.25862 -89.6214785725688 339.2602 1 [{18:1}-OH]+ 339.28992 -87.5947036681712 563.3364 1 [{15:0-18:1}-OH]+ 563.50394 -297.318240578615 563.4748 1 [{15:0-18:1}-OH]+ 563.50394 -51.712149519281 603.5059 1 [{18:1-18:1}-OH]+ 603.53524 -48.6135656304799 862.7877 1 [M+NH4]+ 862.78637 1.54151716599208 PK$NUM_PEAK: 249 PK$PEAK: m/z int. rel.int. 211.1943 0.5 1 212.1914 0.5 1 213.1517 0.5 1 220.2208 0.5 1 221.2310 0.5 1 225.1931 1.5 4 226.0791 1.0 2 228.9986 0.5 1 233.2393 1.0 2 234.2215 1.0 2 235.2222 1.0 2 237.1992 2.0 5 238.0431 1.0 2 239.2051 3.5 9 240.2164 1.0 2 240.9306 0.5 1 245.2211 1.5 4 246.1471 1.5 4 247.2325 2.5 6 248.2572 1.5 4 251.2243 3.0 7 253.2083 1.0 2 254.2573 0.5 1 256.2333 0.5 1 257.2628 0.5 1 258.0621 0.5 1 261.6092 0.5 1 263.2181 4.0 10 264.2180 1.0 2 265.2307 8.0 20 266.2401 2.5 6 266.7523 1.0 2 267.3473 0.5 1 270.8870 0.5 1 276.2357 0.5 1 277.1976 0.5 1 279.2517 1.5 4 282.2301 0.5 1 283.2565 0.5 1 283.7118 1.0 2 284.2395 0.5 1 288.8346 0.5 1 291.2236 0.5 1 293.2556 1.0 2 295.2762 0.5 1 297.2668 0.5 1 298.7457 0.5 1 299.2318 2.0 5 300.2329 1.0 2 301.2683 0.5 1 307.2266 1.0 2 308.2128 0.5 1 309.2571 0.5 1 311.2328 2.0 5 312.2585 0.5 1 313.2583 6.0 15 314.2960 1.0 2 315.5122 0.5 1 319.2490 2.0 5 320.2471 1.5 4 321.2444 1.0 2 322.2624 0.5 1 323.2821 0.5 1 323.7732 0.5 1 324.8242 1.0 2 325.2875 1.0 2 326.3120 0.5 1 327.2218 1.0 2 328.2832 2.0 5 332.3752 0.5 1 333.3227 0.5 1 335.2218 0.5 1 337.2542 1.0 2 338.2480 0.5 1 339.2602 3.5 9 340.2631 1.5 4 341.0306 0.5 1 341.6044 0.5 1 351.4114 0.5 1 354.8323 1.0 2 365.2660 0.5 1 375.2594 0.5 1 385.3561 0.5 1 413.8540 0.5 1 417.1281 0.5 1 421.2390 0.5 1 430.3203 0.5 1 465.3360 0.5 1 476.0925 0.5 1 480.2254 0.5 1 489.4444 0.5 1 497.4487 0.5 1 503.4794 1.0 2 504.4350 0.5 1 505.7466 0.5 1 521.4839 1.0 2 522.3585 1.0 2 529.4861 0.5 1 530.0530 0.5 1 530.6450 0.5 1 533.4607 0.5 1 533.9678 0.5 1 535.4659 1.5 4 536.4575 1.0 2 537.4811 1.0 2 538.0958 0.5 1 540.3212 0.5 1 544.1861 0.5 1 547.4509 3.0 7 548.4410 1.0 2 549.4638 33.5 82 550.4798 14.5 36 551.4921 2.0 5 552.5928 1.0 2 554.8165 0.5 1 555.3337 0.5 1 556.0594 1.0 2 556.5140 1.0 2 556.8804 1.0 2 558.2774 1.0 2 559.3152 0.5 1 560.1988 6.0 15 561.4571 8.0 20 562.4345 1.5 4 562.8180 2.5 6 563.3364 2.0 5 563.4748 406.0 999 564.1203 4.5 11 564.4869 175.0 431 564.7902 3.0 7 564.9387 1.5 4 565.3842 2.0 5 565.4900 115.0 283 565.6770 1.5 4 566.5004 36.0 89 567.4962 6.0 15 570.4695 4.5 11 571.4310 3.5 9 575.3707 3.5 9 575.4791 133.0 327 576.4864 36.0 89 576.6171 2.5 6 577.1830 1.5 4 577.4934 167.0 411 578.4930 76.0 187 579.4877 5.0 12 581.6033 2.0 5 583.7746 1.0 2 584.5672 2.0 5 585.0949 1.0 2 588.4214 2.0 5 589.4903 282.0 694 589.6787 2.0 5 590.0005 1.5 4 590.2164 2.5 6 590.4971 107.0 263 590.6249 4.0 10 590.8071 2.0 5 590.9919 2.5 6 591.5093 56.0 138 591.6186 3.0 7 592.5321 18.5 46 593.0628 3.0 7 593.5138 2.0 5 596.4294 1.0 2 597.8956 8.5 21 598.9032 1.0 2 599.3226 1.0 2 601.4348 1.5 4 603.5059 100.0 246 604.5086 47.0 116 605.5093 12.0 30 608.8939 1.5 4 610.1519 3.0 7 611.2038 3.0 7 612.2002 2.0 5 612.9125 0.5 1 613.4693 1.0 2 613.9468 0.5 1 614.3449 0.5 1 614.7165 0.5 1 615.4468 1.0 2 617.5063 13.0 32 618.4989 4.0 10 619.6804 5.5 14 620.6779 0.5 1 621.3984 0.5 1 622.0391 0.5 1 622.4398 0.5 1 623.0946 0.5 1 623.6861 2.0 5 624.2845 0.5 1 624.6191 1.5 4 625.2080 0.5 1 625.7570 0.5 1 626.7418 2.0 5 627.9018 0.5 1 628.5593 0.5 1 629.8083 1.5 4 632.4514 1.0 2 633.1315 0.5 1 634.1423 0.5 1 634.6008 0.5 1 635.7883 0.5 1 636.8687 0.5 1 637.3148 0.5 1 639.3573 0.5 1 641.6745 0.5 1 642.8481 2.0 5 644.6481 0.5 1 645.6340 1.0 2 646.6479 0.5 1 648.1600 0.5 1 649.0601 0.5 1 649.8651 0.5 1 655.5828 1.0 2 657.0505 0.5 1 659.0901 1.0 2 661.1879 0.5 1 663.0892 0.5 1 665.9323 0.5 1 666.6925 0.5 1 668.2002 0.5 1 668.9478 0.5 1 671.2346 0.5 1 680.0300 0.5 1 681.0637 0.5 1 699.1085 0.5 1 701.1486 0.5 1 701.6307 0.5 1 709.5238 0.5 1 713.2510 0.5 1 735.3544 0.5 1 821.6224 0.5 1 827.7214 1.5 4 828.7590 1.5 4 845.7435 3.0 7 846.7040 1.0 2 847.7637 0.5 1 862.7877 1.0 2 863.7236 1.0 2 864.6680 0.5 1 872.8268 0.5 1 883.5049 0.5 1 920.0977 0.5 1 925.1065 0.5 1 936.1807 0.5 1 937.6884 0.5 1 973.1190 0.5 1 //