MassBank Record: UT000528



 Triacylglycerol 18:1-18:1-18:2; LC-ESI-QTOF; MS; mouse liver 
Mass Spectrum
Chemical Structure

ACCESSION: UT000528
RECORD_TITLE: Triacylglycerol 18:1-18:1-18:2; LC-ESI-QTOF; MS; mouse liver
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$NAME: Triacylglycerol 18:1-18:1-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C57H102O6 CH$EXACT_MASS: 882.76764 CH$SMILES: C(CCCC)CCCCCC=CCC=CCCC(=O)OCC(OC(=O)CCC=CCCCCCCCCCCCCC)COC(CCC=CCCCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h31,34,40-45,54H,4-30,32-33,35-39,46-53H2,1-3H3/b34-31-,43-40-,44-41-,45-42-
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$SAMPLE: liver
AC$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$CHROMATOGRAPHY: RETENTION_TIME 61.971333 min AC$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 601.500366 MS$FOCUSED_ION: PRECURSOR_M/Z 900.8 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0udi-0000019000-e28915b53f7804dbdb71 PK$ANNOTATION: m/z num { type mass error(ppm) }* 337.2738 1 [{18:2}-OH]+ 337.27427 -1.39352462317115 339.2708 1 [{18:1}-OH]+ 339.28992 -56.3529856707405 601.5005 1 [{18:1-18:2}-OH]+ 601.51959 -31.7362897524345 603.5138 1 [{18:1-18:1}-OH]+ 603.53524 -35.524023419242 603.8269 1 [{18:1-18:1}-OH]+ 603.53524 483.252643209333 900.7561 1 [M+NH4]+ 900.80202 -50.9767951009077 PK$NUM_PEAK: 239 PK$PEAK: m/z int. rel.int. 201.1173 0.5 3 207.1216 0.5 3 217.1805 0.5 3 227.4538 0.5 3 230.4349 0.5 3 231.1996 0.5 3 231.7861 0.5 3 235.1483 0.5 3 237.1971 0.5 3 239.2355 1.5 8 241.1633 0.5 3 244.2161 0.5 3 245.2086 4.0 22 245.5986 0.5 3 246.2059 1.5 8 247.2123 0.5 3 248.2207 1.5 8 249.2030 0.5 3 252.1870 0.5 3 261.2751 2.5 14 263.2157 4.5 25 263.8569 0.5 3 264.2224 2.0 11 265.2080 3.5 19 266.1518 3.5 19 267.3298 1.5 8 268.2322 0.5 3 269.8481 0.5 3 273.2449 0.5 3 274.8404 0.5 3 279.2831 1.0 5 284.3028 0.5 3 285.2424 0.5 3 286.2470 0.5 3 287.0629 0.5 3 288.0798 0.5 3 289.2503 3.0 16 290.2285 0.5 3 291.3150 0.5 3 292.5592 0.5 3 295.1934 0.5 3 306.8982 0.5 3 308.2692 0.5 3 311.2470 0.5 3 316.5688 0.5 3 318.8784 0.5 3 319.2514 2.0 11 320.3908 0.5 3 321.2539 1.0 5 328.8510 0.5 3 329.2880 0.5 3 334.5849 0.5 3 336.2422 0.5 3 336.6939 0.5 3 337.2738 2.0 11 338.2578 1.0 5 339.2708 7.0 38 340.1357 3.5 19 340.7439 0.5 3 341.2976 1.0 5 345.2707 2.0 11 347.2484 1.5 8 349.2768 0.5 3 350.2280 0.5 3 351.2609 0.5 3 351.5921 0.5 3 352.1345 0.5 3 355.3317 1.0 5 361.2453 0.5 3 363.4263 0.5 3 365.3607 2.0 11 367.3360 1.0 5 371.2561 0.5 3 376.4012 0.5 3 379.2632 0.5 3 382.3455 0.5 3 390.7881 0.5 3 391.2751 0.5 3 392.2395 0.5 3 393.2794 0.5 3 410.8423 0.5 3 413.3422 0.5 3 419.3400 0.5 3 420.3493 0.5 3 433.3968 1.0 5 443.4133 0.5 3 445.4451 0.5 3 449.4089 0.5 3 453.4018 0.5 3 455.4105 0.5 3 465.3475 0.5 3 470.4434 0.5 3 475.3335 0.5 3 477.3317 0.5 3 478.3460 1.5 8 480.4248 0.5 3 503.4374 0.5 3 509.4861 1.0 5 521.4595 0.5 3 523.4543 0.5 3 526.3124 0.5 3 527.4750 2.5 14 528.5010 0.5 3 530.4106 0.5 3 534.4258 1.0 5 536.1848 0.5 3 536.8172 0.5 3 543.3808 1.0 5 544.4235 0.5 3 545.4671 1.0 5 547.4759 0.5 3 549.4195 1.0 5 552.5425 1.0 5 553.4629 2.5 14 554.4508 1.0 5 558.3660 0.5 3 559.4545 1.0 5 561.4826 0.5 3 562.4218 0.5 3 563.4507 0.5 3 571.4987 1.0 5 572.5102 0.5 3 573.4875 2.0 11 574.4677 1.5 8 575.4862 11.5 63 576.4920 5.5 30 577.5067 12.0 66 578.4957 1.0 5 579.5263 1.5 8 580.5644 1.0 5 587.4413 1.0 5 588.5579 0.5 3 589.4674 1.0 5 591.5101 0.5 3 592.0441 0.5 3 593.5302 0.5 3 596.7955 0.5 3 597.2883 1.5 8 597.9078 1.0 5 598.4448 0.5 3 599.4653 12.5 69 600.2930 1.5 8 600.4012 2.0 11 600.5116 3.0 16 601.5005 182.0 999 602.5001 80.0 439 602.6301 1.5 8 603.5138 166.0 911 603.8269 1.5 8 603.9847 1.5 8 604.5264 66.0 362 604.6461 2.0 11 605.5318 10.0 55 608.2556 1.5 8 610.0554 5.0 27 611.8090 3.5 19 612.5811 1.0 5 613.2207 2.0 11 613.9336 0.5 3 614.3979 1.5 8 615.0218 0.5 3 615.5530 1.0 5 616.0381 1.0 5 616.6362 2.0 11 617.6537 1.0 5 618.5411 1.5 8 619.4114 0.5 3 620.4911 1.0 5 621.1048 0.5 3 621.4651 0.5 3 621.7855 0.5 3 622.1326 0.5 3 622.8942 0.5 3 623.2550 0.5 3 624.4184 1.5 8 625.3017 1.0 5 626.5609 0.5 3 627.3921 1.5 8 627.5199 15.0 82 628.5191 9.0 49 629.5127 6.0 33 630.5475 2.0 11 630.9240 0.5 3 631.3500 1.5 8 631.7042 0.5 3 632.0407 0.5 3 633.3201 0.5 3 635.4913 0.5 3 637.3823 0.5 3 638.3965 0.5 3 640.9693 0.5 3 641.6338 0.5 3 642.2307 0.5 3 642.9227 0.5 3 643.4659 0.5 3 647.5332 0.5 3 649.7013 0.5 3 650.7047 1.0 5 657.5241 1.0 5 659.2895 0.5 3 662.5791 0.5 3 666.2363 0.5 3 671.4843 0.5 3 673.1919 1.0 5 673.8450 0.5 3 674.9990 0.5 3 678.0349 0.5 3 678.5229 0.5 3 681.8603 0.5 3 687.5904 1.0 5 689.6135 0.5 3 690.4856 0.5 3 694.0919 0.5 3 708.4117 0.5 3 710.3654 0.5 3 715.5693 0.5 3 727.6072 0.5 3 730.7302 0.5 3 772.7321 1.0 5 785.6375 0.5 3 786.6732 0.5 3 800.6557 0.5 3 865.7074 2.0 11 866.7436 2.0 11 867.7251 0.5 3 883.8207 6.5 36 884.7626 6.0 33 885.7290 3.0 16 886.3081 0.5 3 886.7385 0.5 3 890.5691 0.5 3 896.6191 0.5 3 899.5955 1.0 5 900.7561 2.0 11 901.8263 1.5 8 902.4321 0.5 3 902.8663 0.5 3 920.5362 0.5 3 953.4938 0.5 3 //