MassBank Record: UT000522



 Triacylglycerol 14:0-16:1-18:3; LC-ESI-QTOF; MS; mouse WAT 
Mass Spectrum
Chemical Structure

ACCESSION: UT000522
RECORD_TITLE: Triacylglycerol 14:0-16:1-18:3; 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$NAME: Triacylglycerol 14:0-16:1-18:3 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C51H90O6 CH$EXACT_MASS: 798.67374 CH$SMILES: C(C(OC(=O)CCC=CCCCCCCCCCCC)COC(CCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCCCCCCC CH$IUPAC: InChI=1S/C51H90O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h22,24,27,29,35-36,38-39,48H,4-21,23,25-26,28,30-34,37,40-47H2,1-3H3/b24-22-,29-27-,38-35-,39-36-
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$CHROMATOGRAPHY: RETENTION_TIME 55.248665 min AC$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 547.450867 MS$FOCUSED_ION: PRECURSOR_M/Z 816.7 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-00dj-0000091000-0313302391fa961834b2 PK$ANNOTATION: m/z num { type mass error(ppm) }* 285.2162 1 [{14:0}-OH]+ 285.24297 -93.8498151242748 311.2436 1 [{16:1}-OH]+ 311.25862 -48.2556916817041 335.2610 1 [{18:3}-OH]+ 335.25862 7.09899718616178 521.4401 1 [{14:0-16:1}-OH]+ 521.45699 -32.3900155216817 545.4567 1 [{14:0-18:3}-OH]+ 545.45699 -0.531664284041219 571.5754 1 [{16:1-18:3}-OH]+ 571.47264 179.816132579837 PK$NUM_PEAK: 248 PK$PEAK: m/z int. rel.int. 207.1601 0.5 2 211.1924 2.0 8 212.1758 0.5 2 213.5036 0.5 2 213.9889 0.5 2 215.1653 0.5 2 217.1884 0.5 2 219.2050 1.5 6 221.2788 1.0 4 229.1607 0.5 2 235.1401 1.5 6 236.2086 0.5 2 237.2157 4.0 15 241.4628 0.5 2 241.8123 0.5 2 243.1964 1.0 4 243.8481 0.5 2 245.2211 3.0 11 246.3123 0.5 2 247.3217 1.5 6 249.1628 2.0 8 249.9050 0.5 2 251.6091 0.5 2 253.1657 0.5 2 255.1973 0.5 2 256.2247 0.5 2 257.1941 1.5 6 259.1900 1.0 4 261.2716 0.5 2 262.6842 0.5 2 263.2339 17.0 65 264.0869 3.5 13 265.2242 3.0 11 266.2628 0.5 2 267.2072 0.5 2 268.9781 0.5 2 271.2660 0.5 2 273.2361 0.5 2 275.2044 0.5 2 279.1131 1.0 4 280.5147 0.5 2 281.1158 0.5 2 283.2475 0.5 2 285.2162 5.0 19 286.1293 1.0 4 288.3071 0.5 2 291.2419 0.5 2 291.7127 1.0 4 293.2465 1.0 4 298.9956 0.5 2 305.2496 0.5 2 310.2560 1.0 4 311.2436 5.5 21 312.9307 0.5 2 313.5277 1.5 6 314.2676 0.5 2 318.1713 0.5 2 319.2561 6.0 23 320.2471 1.0 4 321.3020 1.0 4 321.8204 0.5 2 323.3206 0.5 2 332.1703 0.5 2 335.2610 0.5 2 337.2738 3.5 13 338.3498 1.5 6 339.2827 3.0 11 340.2598 0.5 2 340.9466 1.0 4 343.2888 0.5 2 347.3282 0.5 2 347.7175 0.5 2 349.8174 0.5 2 355.3368 0.5 2 356.9029 0.5 2 361.2758 0.5 2 363.2937 0.5 2 365.2966 1.0 4 368.5582 0.5 2 391.2751 0.5 2 393.3112 0.5 2 395.2994 0.5 2 405.3477 0.5 2 407.3012 0.5 2 413.3531 0.5 2 415.4022 0.5 2 419.3509 0.5 2 421.3269 0.5 2 433.2909 0.5 2 437.3572 0.5 2 447.4135 0.5 2 461.3829 1.0 4 462.0847 0.5 2 473.4152 1.0 4 473.8055 0.5 2 475.3627 1.0 4 485.0598 0.5 2 489.1247 0.5 2 489.7406 0.5 2 491.4008 1.0 4 492.3627 0.5 2 493.3849 1.0 4 494.6940 0.5 2 495.4087 0.5 2 499.4749 1.0 4 500.3906 0.5 2 500.9297 0.5 2 504.9041 0.5 2 505.4095 0.5 2 507.3492 0.5 2 508.8941 0.5 2 509.4377 0.5 2 510.0784 0.5 2 513.5366 1.0 4 514.8417 1.0 4 515.5507 1.5 6 516.3006 1.5 6 516.9090 0.5 2 519.4220 148.0 564 519.5311 4.0 15 520.4286 5.5 21 521.4401 249.0 949 521.8753 1.5 6 522.0160 2.0 8 522.4342 11.0 42 522.8267 2.0 8 525.8334 0.5 2 526.5599 3.5 13 527.4677 1.0 4 528.1688 1.0 4 528.5380 1.0 4 529.1167 0.5 2 530.1934 4.0 15 532.2783 1.5 6 532.7437 0.5 2 533.4463 3.0 11 534.4009 0.5 2 534.9457 0.5 2 535.4659 1.0 4 536.5753 1.0 4 537.3011 0.5 2 538.1578 0.5 2 538.5181 1.0 4 540.3759 2.5 10 541.5664 0.5 2 545.4567 4.5 17 547.4516 262.0 999 548.4741 7.0 27 549.1559 1.5 6 550.3109 1.5 6 551.3004 4.0 15 552.5111 3.5 13 553.4679 1.0 4 554.2564 3.5 13 555.9016 0.5 2 556.4698 0.5 2 557.2405 0.5 2 557.5818 0.5 2 558.4798 0.5 2 559.2469 2.5 10 561.1021 1.0 4 561.4699 0.5 2 561.7870 0.5 2 562.3202 1.0 4 563.4444 1.0 4 563.9508 1.5 6 564.5061 0.5 2 564.8114 0.5 2 565.7407 0.5 2 568.2395 1.0 4 569.0183 0.5 2 569.4526 0.5 2 569.8998 0.5 2 571.5754 1.5 6 573.4684 175.0 667 574.4791 9.0 34 575.4734 13.0 50 576.4834 2.5 10 577.2740 6.0 23 578.5421 5.0 19 579.5521 0.5 2 580.2742 2.5 10 581.8720 2.5 10 582.7466 1.0 4 583.5547 0.5 2 584.2404 1.5 6 585.4835 1.5 6 589.5063 0.5 2 591.1064 0.5 2 591.4709 0.5 2 592.1353 0.5 2 593.5171 0.5 2 595.1487 1.0 4 596.0503 0.5 2 596.4817 1.0 4 597.3974 1.0 4 597.9276 1.0 4 598.6150 1.0 4 599.8136 9.0 34 601.4957 166.0 633 601.6492 3.0 11 602.5004 8.0 31 607.3139 1.5 6 608.5329 1.0 4 609.0613 1.0 4 609.8015 1.5 6 610.5884 1.0 4 610.9258 0.5 2 612.2498 0.5 2 613.6285 1.0 4 614.8757 0.5 2 617.4808 1.0 4 619.0850 1.0 4 619.4980 1.0 4 620.7180 0.5 2 621.0915 0.5 2 622.8406 0.5 2 623.4287 0.5 2 624.4050 0.5 2 625.1813 0.5 2 628.3445 0.5 2 628.8950 0.5 2 629.5598 2.0 8 632.3100 0.5 2 633.5897 0.5 2 635.5520 1.0 4 637.0039 0.5 2 638.4371 0.5 2 645.6000 0.5 2 646.8113 0.5 2 650.4521 0.5 2 658.3824 0.5 2 664.7861 0.5 2 678.3556 0.5 2 698.2593 0.5 2 702.8508 0.5 2 717.6045 0.5 2 721.0077 0.5 2 732.0043 0.5 2 773.9755 0.5 2 783.6627 3.0 11 785.3074 0.5 2 801.6890 8.5 32 802.6037 1.0 4 807.4269 0.5 2 848.5121 0.5 2 919.9514 0.5 2 959.9028 0.5 2 //