MassBank Record: UT000547



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

ACCESSION: UT000547
RECORD_TITLE: Triacylglycerol 16:0-16:0-16:0; 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$NAME: Triacylglycerol 16:0-16:0-16:0 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C51H98O6 CH$EXACT_MASS: 806.73634 CH$SMILES: C(CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CC CH$IUPAC: InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3
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$CHROMATOGRAPHY: RETENTION_TIME 65.227165 min AC$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 551.454407 MS$FOCUSED_ION: PRECURSOR_M/Z 824.7 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0udi-0000090000-b971f7be0932cc17d4fc PK$ANNOTATION: m/z num { type mass error(ppm) }* 313.2685 1 [{16:0}-OH]+ 313.27427 -18.4183654788632 551.4604 1 [{16:0-16:0}-OH]+ 551.50394 -78.9477587411135 551.7398 1 [{16:0-16:0}-OH]+ 551.50394 427.666935616094 PK$NUM_PEAK: 226 PK$PEAK: m/z int. rel.int. 209.8194 0.5 1 211.1787 2.5 2 212.2225 0.5 1 214.1064 0.5 1 221.2071 3.0 2 222.2196 1.0 1 237.2219 0.5 1 237.6509 0.5 1 239.2273 80.0 48 240.2202 11.0 7 241.3546 2.0 1 241.9844 1.5 1 244.8859 0.5 1 245.4560 0.5 1 246.0855 1.5 1 246.8294 1.0 1 247.7092 0.5 1 250.8411 1.0 1 256.2376 4.0 2 257.2542 1.0 1 258.2986 1.0 1 260.1996 0.5 1 263.1877 1.0 1 265.6429 0.5 1 267.2422 1.5 1 268.2717 1.0 1 281.2146 0.5 1 285.2153 1.0 1 297.2392 0.5 1 308.0436 0.5 1 313.2685 14.5 9 314.2557 2.0 1 314.6996 1.0 1 315.2650 1.0 1 315.6549 0.5 1 319.5959 0.5 1 334.4087 0.5 1 340.7786 1.0 1 341.3075 0.5 1 343.2788 0.5 1 353.3211 0.5 1 357.0243 0.5 1 361.1639 0.5 1 365.3274 0.5 1 376.7960 0.5 1 378.2421 0.5 1 381.3098 0.5 1 386.1869 0.5 1 396.3007 0.5 1 413.5382 0.5 1 439.4087 0.5 1 462.1307 0.5 1 474.0269 0.5 1 480.6479 0.5 1 481.0822 0.5 1 482.5984 0.5 1 486.0508 0.5 1 489.4563 0.5 1 492.8261 0.5 1 495.4087 0.5 1 495.9332 0.5 1 496.4938 0.5 1 501.3373 0.5 1 506.2404 0.5 1 520.7690 1.0 1 521.3251 0.5 1 522.1445 1.0 1 522.9278 0.5 1 523.4381 34.0 20 524.4252 9.0 5 525.4570 3.0 2 526.0300 0.5 1 526.4229 1.0 1 529.2029 0.5 1 530.6326 0.5 1 531.3729 0.5 1 533.0032 0.5 1 535.6394 0.5 1 537.3755 1.5 1 538.2489 1.5 1 540.0163 1.0 1 540.4581 0.5 1 541.8156 0.5 1 542.2520 0.5 1 542.9005 0.5 1 543.5493 2.0 1 544.2070 1.5 1 548.1934 2.0 1 548.5503 3.5 2 548.6949 6.0 4 549.1559 4.0 2 549.3567 3.5 2 549.5575 2.0 1 549.7069 5.0 3 549.9106 7.5 5 550.2068 7.0 4 550.3649 6.5 4 550.4783 4.5 3 550.6773 11.5 7 550.8234 5.0 3 551.0092 11.0 7 551.2030 2.0 1 551.4604 1665.0 999 551.7398 11.5 7 551.9454 23.0 14 552.1052 8.0 5 552.2090 2.5 2 552.4755 897.0 538 552.6621 3.5 2 552.8476 17.5 11 553.0179 7.5 5 553.1776 10.0 6 553.2832 6.0 4 553.4918 172.0 103 553.6519 5.0 3 553.8380 8.0 5 553.9414 6.0 4 554.1326 14.0 8 554.2449 3.0 2 554.5212 9.5 6 554.8222 5.5 3 554.9960 6.5 4 555.1445 1.5 1 555.4110 4.0 2 555.5861 1.5 1 555.8259 3.5 2 555.9659 5.5 3 557.3163 2.0 1 558.7709 1.5 1 573.3690 4.0 2 574.6286 2.5 2 575.3493 1.5 1 575.9466 3.0 2 578.0837 1.0 1 579.5073 31.5 19 580.4749 11.5 7 580.5837 1.5 1 581.5001 1.5 1 582.6352 4.0 2 584.0463 1.0 1 584.4604 1.0 1 585.0431 1.0 1 585.4748 1.5 1 586.1271 1.5 1 587.2337 1.0 1 587.7139 0.5 1 589.1971 2.5 2 590.3647 0.5 1 591.3278 1.0 1 592.0962 2.0 1 593.7453 1.0 1 594.7569 2.5 2 595.3969 1.5 1 596.1679 1.0 1 597.3974 1.0 1 598.7591 1.0 1 600.6210 1.5 1 601.8944 1.5 1 602.7485 1.0 1 603.4673 1.5 1 605.0773 0.5 1 605.4989 0.5 1 606.4940 1.0 1 607.5955 2.5 2 608.5131 1.0 1 608.9688 0.5 1 609.6990 2.0 1 612.3195 2.0 1 613.5621 0.5 1 614.1723 0.5 1 614.8293 1.0 1 615.6992 0.5 1 616.6295 1.0 1 618.1461 0.5 1 619.4913 0.5 1 619.9445 0.5 1 620.3445 0.5 1 621.6387 1.5 1 622.5824 1.5 1 623.7095 1.0 1 624.1375 0.5 1 626.0115 0.5 1 627.2043 0.5 1 627.9554 0.5 1 628.4116 0.5 1 629.4389 1.0 1 630.0592 1.5 1 631.5652 1.5 1 632.1350 0.5 1 632.5995 1.0 1 634.8301 0.5 1 639.7635 0.5 1 640.2917 0.5 1 643.9957 0.5 1 654.0621 0.5 1 654.9112 0.5 1 655.8022 0.5 1 657.4897 0.5 1 664.0270 0.5 1 666.7339 0.5 1 679.4996 0.5 1 689.1075 0.5 1 692.1467 0.5 1 698.6838 0.5 1 701.1769 0.5 1 701.8292 0.5 1 716.5005 0.5 1 719.8437 0.5 1 720.9790 0.5 1 727.9250 0.5 1 744.3691 0.5 1 745.2897 0.5 1 745.9183 0.5 1 758.5323 0.5 1 790.7031 0.5 1 792.1340 0.5 1 804.7971 0.5 1 815.9233 0.5 1 841.7570 0.5 1 849.5574 0.5 1 858.7114 0.5 1 885.9573 0.5 1 987.8722 0.5 1 1014.0084 0.5 1 1042.2134 0.5 1 1050.6652 0.5 1 //