MassBank Record: UT000540



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

ACCESSION: UT000540
RECORD_TITLE: Triacylglycerol 16:0-16:0-18:0; 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$NAME: Triacylglycerol 16:0-16:0-18:0 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C53H102O6 CH$EXACT_MASS: 834.76764 CH$SMILES: O=C(CCCCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C53H102O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3
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$CHROMATOGRAPHY: RETENTION_TIME 68.153168 min AC$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 579.487671 MS$FOCUSED_ION: PRECURSOR_M/Z 852.8 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0fc0-0000090000-9220ace5da3eed6ddc1b PK$ANNOTATION: m/z num { type mass error(ppm) }* 313.2570 1 [{16:0}-OH]+ 313.27427 -55.1274127938957 341.2878 1 [{18:0}-OH]+ 341.30557 -52.0647817144752 551.4739 1 [{16:0-16:0}-OH]+ 551.50394 -54.4692391499241 551.6807 1 [{16:0-16:0}-OH]+ 551.50394 320.50541651626 579.2912 1 [{16:0-18:0}-OH]+ 579.53524 -421.096049310204 579.4981 1 [{16:0-18:0}-OH]+ 579.53524 -64.085835401523 852.6658 1 [M+NH4]+ 852.80202 -159.732267050658 PK$NUM_PEAK: 198 PK$PEAK: m/z int. rel.int. 205.1845 0.5 1 207.2063 0.5 1 221.2231 1.0 1 222.2435 0.5 1 223.2343 0.5 1 234.6232 0.5 1 235.8878 0.5 1 237.7582 0.5 1 238.7913 0.5 1 239.2262 29.0 32 240.2144 2.0 2 241.3430 2.5 3 244.5090 0.5 1 245.7077 0.5 1 249.2368 2.0 2 250.3453 0.5 1 252.6293 0.5 1 253.0635 0.5 1 256.2333 1.0 1 257.1169 1.0 1 257.7783 0.5 1 258.2599 0.5 1 266.4493 1.5 2 267.2669 8.5 9 268.2849 2.0 2 270.4554 0.5 1 272.4489 0.5 1 273.9091 0.5 1 277.0818 0.5 1 285.2605 0.5 1 287.9981 0.5 1 296.9162 0.5 1 297.7841 0.5 1 298.2647 0.5 1 312.3532 0.5 1 313.2570 9.0 10 314.2391 1.0 1 315.4742 0.5 1 335.3886 0.5 1 341.2878 2.5 3 342.2975 1.0 1 397.6768 0.5 1 404.1629 0.5 1 413.0919 0.5 1 436.4954 0.5 1 451.4543 0.5 1 466.3298 0.5 1 523.4438 3.5 4 524.4593 4.0 4 525.4039 1.0 1 526.8161 0.5 1 528.0334 0.5 1 529.0059 0.5 1 537.4500 1.0 1 538.4186 1.0 1 541.9029 0.5 1 543.5306 1.0 1 544.4110 0.5 1 545.0421 1.0 1 545.5734 0.5 1 545.9861 0.5 1 550.3485 1.5 2 551.4739 563.0 627 551.6807 3.0 3 551.9274 6.5 7 552.0832 4.5 5 552.3348 1.5 2 552.4804 223.0 248 552.6433 3.0 3 552.7977 4.5 5 552.9228 3.5 4 553.1153 1.5 2 553.4685 45.0 50 553.6046 3.5 4 554.3247 2.5 3 554.5138 1.5 2 555.6996 1.5 2 558.8052 8.5 9 560.1766 1.0 1 560.6709 2.5 3 562.4536 2.0 2 563.4252 1.0 1 563.8956 0.5 1 564.7542 1.0 1 565.5115 1.5 2 566.1992 2.0 2 567.3464 1.0 1 568.0864 0.5 1 569.3808 4.0 4 570.5199 1.0 1 570.9868 1.0 1 572.3630 1.0 1 572.8819 1.5 2 573.3625 1.0 1 577.3276 2.0 2 577.5123 5.0 6 577.6203 1.5 2 578.2854 4.5 5 578.4902 7.0 8 578.6309 2.0 2 578.8363 4.5 5 579.1320 2.5 3 579.2912 2.0 2 579.4981 897.0 999 579.8569 8.5 9 580.0168 11.5 13 580.1645 4.0 4 580.5104 450.0 501 580.8122 12.0 13 581.1171 7.5 8 581.3484 2.0 2 581.5103 89.0 99 582.1644 4.5 5 582.3691 3.5 4 582.5076 2.5 3 582.7142 1.5 2 583.2702 3.0 3 585.0139 2.0 2 591.1741 2.5 3 592.2733 2.5 3 593.1548 4.5 5 593.8824 0.5 1 594.6263 1.0 1 596.6898 5.5 6 597.6198 0.5 1 598.1042 1.5 2 598.6346 1.0 1 599.0474 1.0 1 599.7998 2.5 3 600.4701 1.0 1 601.0321 1.5 2 602.2842 4.5 5 603.4323 2.5 3 604.5375 0.5 1 605.0378 0.5 1 605.4989 0.5 1 606.0612 1.5 2 606.7512 0.5 1 607.5405 9.0 10 608.5505 3.0 3 608.9688 0.5 1 609.5125 3.5 4 610.1453 0.5 1 610.6876 0.5 1 611.1243 0.5 1 612.0776 0.5 1 612.5878 1.0 1 613.3699 1.0 1 614.4510 0.5 1 618.5921 1.0 1 618.9185 0.5 1 619.6379 0.5 1 620.6512 0.5 1 622.6268 0.5 1 623.3886 0.5 1 624.3649 0.5 1 625.2348 0.5 1 626.1857 0.5 1 628.4520 0.5 1 630.1577 0.5 1 633.0237 0.5 1 633.7919 0.5 1 634.6008 0.5 1 634.9852 1.0 1 635.5723 1.5 2 636.4905 1.0 1 641.5524 0.5 1 642.5970 0.5 1 647.0837 0.5 1 650.8892 0.5 1 652.2832 1.0 1 656.1862 0.5 1 660.4309 0.5 1 661.1329 0.5 1 664.5376 0.5 1 671.6647 0.5 1 672.2338 0.5 1 672.6780 0.5 1 673.6504 0.5 1 676.9758 0.5 1 677.7909 1.0 1 681.0915 0.5 1 687.1833 0.5 1 700.9642 0.5 1 701.2903 0.5 1 708.3120 0.5 1 730.6143 0.5 1 749.7545 0.5 1 750.8250 0.5 1 773.6180 0.5 1 779.7058 0.5 1 849.8072 0.5 1 851.1812 0.5 1 852.6658 0.5 1 853.8076 0.5 1 939.3122 0.5 1 959.1896 0.5 1 1027.6764 0.5 1 //