MassBank Record: UT000501



 Triacylglycerol 14:0-16:0-18:2; LC-ESI-QTOF; MS; mouse WAT 
Mass Spectrum
Chemical Structure

ACCESSION: UT000501
RECORD_TITLE: Triacylglycerol 14:0-16:0-18:2; 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$NAME: Triacylglycerol 14:0-16:0-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C51H94O6 CH$EXACT_MASS: 802.70504 CH$SMILES: C(CCCCCCCCCCCCC(=O)OC(COC(=O)CCC=CCC=CCCCCCCCCCC)COC(CCCCCCCCCCCCC)=O)CC CH$IUPAC: InChI=1S/C51H94O6/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/h27,29,35,38,48H,4-26,28,30-34,36-37,39-47H2,1-3H3/b29-27-,38-35-
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$CHROMATOGRAPHY: RETENTION_TIME 58.613499 min AC$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 549.469604 MS$FOCUSED_ION: PRECURSOR_M/Z 820.7 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-002b-0000090000-6c02401d770c26b921e4 PK$ANNOTATION: m/z num { type mass error(ppm) }* 285.2264 1 [{14:0}-OH]+ 285.24297 -58.0908269185443 313.2528 1 [{16:0}-OH]+ 313.27427 -68.5341952916276 337.2566 1 [{18:2}-OH]+ 337.27427 -52.3905959384617 523.2706 1 [{14:0-16:0}-OH]+ 523.47264 -385.960954903032 523.4517 1 [{14:0-16:0}-OH]+ 523.47264 -40.00209065367 547.2630 1 [{14:0-18:2}-OH]+ 547.47264 -382.923245260114 547.4507 1 [{14:0-18:2}-OH]+ 547.47264 -40.0750620158339 547.6763 1 [{14:0-18:2}-OH]+ 547.47264 372.000324984302 575.3578 1 [{16:0-18:2}-OH]+ 575.50394 -253.933969591843 575.4823 1 [{16:0-18:2}-OH]+ 575.50394 -37.6018277128284 820.7785 1 [M+NH4]+ 820.73941 47.6277848044209 PK$NUM_PEAK: 307 PK$PEAK: m/z int. rel.int. 200.3360 0.5 1 205.1691 0.5 1 205.7139 0.5 1 206.3672 0.5 1 207.1575 1.5 3 209.1956 1.0 2 210.1996 1.0 2 211.1865 5.0 10 211.5991 0.5 1 212.2352 4.0 8 213.1986 0.5 1 215.2124 0.5 1 218.2390 1.5 3 218.8009 0.5 1 219.1931 2.0 4 221.1992 2.0 4 222.0959 1.0 2 224.7167 0.5 1 225.2869 0.5 1 227.6961 0.5 1 228.2255 1.0 2 229.1850 0.5 1 231.1263 0.5 1 235.1525 1.0 2 235.7947 1.5 3 236.4309 0.5 1 237.2075 11.5 23 238.2207 1.0 2 239.2314 11.5 23 240.2309 2.0 4 240.8974 0.5 1 241.2132 0.5 1 242.7290 0.5 1 243.4887 0.5 1 244.5593 0.5 1 245.2222 8.0 16 246.2325 2.0 4 247.2417 2.0 4 248.3121 1.0 2 249.1987 1.0 2 254.2232 1.0 2 255.2144 0.5 1 256.2675 1.0 2 257.2198 0.5 1 258.1997 0.5 1 259.2332 0.5 1 261.2283 0.5 1 263.2251 11.5 23 264.2224 1.5 3 265.2320 5.0 10 265.8873 0.5 1 266.2322 2.0 4 266.9535 0.5 1 267.6100 0.5 1 268.2366 1.0 2 270.9046 0.5 1 271.8881 1.0 2 272.8557 0.5 1 274.5209 1.0 2 275.2310 0.5 1 277.2377 1.0 2 277.7952 0.5 1 278.4202 0.5 1 279.2249 1.0 2 280.4878 0.5 1 280.8197 0.5 1 282.3291 0.5 1 283.2565 1.0 2 284.4141 1.5 3 285.2264 4.5 9 286.2652 1.0 2 287.8618 0.5 1 288.5117 1.0 2 289.3080 0.5 1 293.2250 1.5 3 294.2283 0.5 1 295.2210 0.5 1 296.2062 0.5 1 297.6640 1.0 2 299.6719 0.5 1 301.2357 1.0 2 302.2448 0.5 1 311.2564 3.0 6 312.2585 1.0 2 312.6182 0.5 1 313.2528 8.0 16 314.2676 1.0 2 314.8516 1.0 2 315.4456 0.5 1 316.5021 0.5 1 317.3838 1.0 2 319.2466 5.0 10 320.2567 1.0 2 321.2731 1.0 2 322.3826 1.0 2 325.2007 0.5 1 331.3218 0.5 1 332.3264 0.5 1 337.2566 2.0 4 338.6026 0.5 1 339.2926 2.5 5 340.2746 1.0 2 340.9911 0.5 1 341.4164 0.5 1 347.3582 0.5 1 350.3282 0.5 1 357.3380 0.5 1 362.7326 0.5 1 375.3424 0.5 1 389.4133 0.5 1 414.7804 0.5 1 420.2834 0.5 1 422.0305 0.5 1 426.7956 0.5 1 440.1273 0.5 1 444.2480 0.5 1 447.4361 0.5 1 448.7962 0.5 1 455.6619 0.5 1 462.7985 0.5 1 473.4152 2.0 4 474.4467 1.5 3 475.4424 1.5 3 481.4229 0.5 1 483.5751 0.5 1 484.0579 0.5 1 491.4483 0.5 1 492.2676 0.5 1 493.4967 2.5 5 494.4320 0.5 1 495.4564 1.0 2 496.4640 1.0 2 501.4272 1.0 2 502.4498 2.0 4 503.4254 0.5 1 507.4819 0.5 1 511.4094 0.5 1 512.4755 0.5 1 513.9918 0.5 1 514.7203 0.5 1 516.4831 0.5 1 517.1404 1.0 2 518.0418 1.5 3 519.4461 6.5 13 520.5100 5.0 10 521.4425 167.5 342 521.5817 2.5 5 522.4371 49.0 100 522.7532 2.0 4 523.1359 1.5 3 523.2706 1.5 3 523.4517 217.0 443 524.4609 107.0 218 524.6187 2.0 4 525.4617 14.0 29 528.8457 1.5 3 530.0162 4.0 8 531.0150 0.5 1 531.7041 3.0 6 532.4843 0.5 1 532.7932 0.5 1 533.7366 5.0 10 535.7757 1.0 2 536.4575 0.5 1 537.5121 0.5 1 538.6125 2.5 5 539.1891 1.0 2 539.9022 1.5 3 540.7506 1.0 2 541.7845 3.0 6 542.7882 1.5 3 544.2486 1.5 3 545.6610 2.0 4 546.0737 1.5 3 546.8837 3.5 7 547.2630 1.5 3 547.4507 489.5 999 547.6763 1.5 3 547.8412 6.5 13 547.9771 3.0 6 548.4575 199.0 406 548.8473 2.5 5 549.0179 1.5 3 549.2061 1.5 3 549.4655 387.5 791 549.7879 7.0 14 550.0419 6.0 12 550.2512 2.0 4 550.4724 187.5 383 550.8272 10.0 20 551.4717 24.0 49 551.6073 3.0 6 552.5236 1.5 3 557.3922 1.0 2 558.3575 1.5 3 558.9227 1.0 2 559.8134 1.5 3 560.9004 5.0 10 562.0917 1.5 3 562.7054 1.5 3 564.1050 6.5 13 565.5072 1.5 3 566.2672 1.5 3 566.9128 1.0 2 567.9970 1.0 2 568.4660 2.0 4 569.4143 1.0 2 570.2592 4.5 9 574.6516 1.5 3 575.3578 2.5 5 575.4823 380.5 777 575.8999 5.0 10 576.4892 142.0 290 577.0929 4.0 8 577.4981 61.0 124 577.6497 3.5 7 578.4938 7.0 14 579.0109 1.5 3 580.7292 5.5 11 583.3998 3.0 6 584.9783 1.5 3 585.4187 1.0 2 586.2480 1.0 2 588.2202 1.0 2 589.0567 2.5 5 589.7209 1.0 2 590.3192 1.0 2 590.8721 0.5 1 592.0478 3.5 7 593.1649 0.5 1 594.0650 1.5 3 595.2028 3.5 7 596.1653 2.5 5 596.8435 1.5 3 597.8315 3.0 6 598.8356 3.0 6 599.4668 1.0 2 599.9159 2.0 4 601.5267 1.5 3 603.5207 57.0 116 603.6295 2.0 4 604.5262 11.0 22 605.5120 4.5 9 606.5599 1.0 2 607.4635 0.5 1 607.8858 0.5 1 608.9028 0.5 1 609.2463 0.5 1 609.6869 1.5 3 611.9319 0.5 1 615.0541 3.5 7 615.9783 0.5 1 616.7159 1.0 2 617.5339 0.5 1 617.9198 0.5 1 618.5056 0.5 1 619.7157 3.0 6 621.1315 0.5 1 621.8656 0.5 1 622.5467 1.0 2 623.8432 0.5 1 624.5254 1.5 3 626.4938 0.5 1 626.8423 0.5 1 627.4590 0.5 1 627.9286 0.5 1 629.0560 0.5 1 631.5832 1.0 2 633.4009 0.5 1 633.8458 0.5 1 634.5469 1.0 2 635.9975 1.0 2 636.5310 0.5 1 638.0380 1.0 2 641.2270 0.5 1 643.4659 0.5 1 645.3824 1.0 2 646.0355 0.5 1 646.7704 1.0 2 649.9060 0.5 1 650.6297 0.5 1 652.1054 0.5 1 657.6271 0.5 1 660.5272 0.5 1 663.8201 0.5 1 680.1417 0.5 1 686.7623 0.5 1 688.2504 0.5 1 717.2747 0.5 1 758.2227 0.5 1 785.6675 1.0 2 786.6783 1.5 3 787.7399 0.5 1 798.2941 0.5 1 800.1862 0.5 1 803.7098 2.5 5 805.6630 1.0 2 806.7576 0.5 1 816.9023 0.5 1 818.3721 0.5 1 820.7785 1.0 2 841.3375 0.5 1 867.0155 0.5 1 885.0812 0.5 1 897.6774 0.5 1 979.1745 0.5 1 982.8638 0.5 1 //