MassBank Record: UT000526



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

ACCESSION: UT000526
RECORD_TITLE: Triacylglycerol 16:0-18:0-18:1; 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$NAME: Triacylglycerol 16:0-18:0-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C55H104O6 CH$EXACT_MASS: 860.78329 CH$SMILES: C(COC(=O)CCC=CCCCCCCCCCCCCC)(COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h39,42,52H,4-38,40-41,43-51H2,1-3H3/b42-39-
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$CHROMATOGRAPHY: RETENTION_TIME 67.921997 min AC$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 577.478760 MS$FOCUSED_ION: PRECURSOR_M/Z 878.8 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-056r-0000095000-e46c45c1dc6e3de80536 PK$ANNOTATION: m/z num { type mass error(ppm) }* 313.2448 1 [{16:0}-OH]+ 313.27427 -94.07092385852 339.2790 1 [{18:1}-OH]+ 339.28992 -32.1848642010901 341.2887 1 [{18:0}-OH]+ 341.30557 -49.427848481884 577.3067 1 [{16:0-18:1}-OH]+ 577.51959 -368.628188006602 577.4812 1 [{16:0-18:1}-OH]+ 577.51959 -66.4739355422548 579.4995 1 [{16:0-18:0}-OH]+ 579.53524 -61.6701065495733 579.7304 1 [{16:0-18:0}-OH]+ 579.53524 336.752601964269 605.2723 1 [{18:0-18:1}-OH]+ 605.55089 -460.060425309603 605.5108 1 [{18:0-18:1}-OH]+ 605.55089 -66.2041798005842 878.7909 1 [M+NH4]+ 878.81767 -30.4613811418424 PK$NUM_PEAK: 346 PK$PEAK: m/z int. rel.int. 205.1614 0.5 1 205.9060 0.5 1 209.1143 0.5 1 211.2176 0.5 1 220.2923 0.5 1 221.2151 2.0 1 222.2116 0.5 1 223.2663 0.5 1 233.1984 0.5 1 233.6483 0.5 1 235.2140 0.5 1 237.1806 1.0 1 238.3530 1.0 1 238.8326 0.5 1 239.2267 24.5 18 240.2261 6.0 4 241.3754 1.0 1 242.0705 0.5 1 246.8504 0.5 1 247.2259 6.5 5 248.3135 1.5 1 249.2706 5.0 4 250.2479 1.0 1 251.5921 0.5 1 256.2569 2.0 1 257.2456 0.5 1 259.8973 0.5 1 262.5453 0.5 1 263.2224 0.5 1 263.6396 0.5 1 264.2920 0.5 1 265.2451 22.5 16 266.2284 7.5 5 267.2540 13.0 9 268.2629 2.0 1 269.0291 2.5 2 269.7778 0.5 1 271.9013 0.5 1 273.3954 0.5 1 274.6983 0.5 1 276.4405 0.5 1 277.2244 0.5 1 278.3622 1.0 1 282.2661 1.5 1 283.2475 1.0 1 284.2756 1.0 1 285.2515 0.5 1 285.5681 0.5 1 286.2833 0.5 1 293.2694 2.0 1 294.2834 0.5 1 295.2302 0.5 1 297.2807 1.0 1 305.2589 0.5 1 308.2222 0.5 1 308.6266 0.5 1 310.1177 1.5 1 310.9920 1.5 1 313.2448 13.0 9 314.2676 1.5 1 317.4315 1.0 1 319.7490 0.5 1 321.2497 4.5 3 322.2816 1.0 1 323.2628 0.5 1 324.2744 0.5 1 325.2393 0.5 1 330.2701 0.5 1 339.2790 6.5 5 340.2866 3.5 3 341.2887 11.0 8 342.2937 4.0 3 343.4922 1.0 1 345.6340 0.5 1 346.2614 0.5 1 347.1686 0.5 1 348.8167 0.5 1 349.3469 0.5 1 367.2026 1.0 1 424.1781 0.5 1 435.4558 0.5 1 437.4020 0.5 1 447.6400 0.5 1 448.4560 0.5 1 449.1025 0.5 1 458.0995 0.5 1 458.5008 0.5 1 467.2552 0.5 1 471.5705 0.5 1 485.2484 0.5 1 487.4210 0.5 1 491.8163 0.5 1 494.3368 0.5 1 498.8349 0.5 1 502.1648 0.5 1 503.4254 0.5 1 504.3388 1.5 1 509.1236 0.5 1 518.0783 0.5 1 519.8896 1.0 1 521.4106 1.0 1 523.4837 2.5 2 524.9989 0.5 1 525.5020 0.5 1 531.5025 1.0 1 532.5090 0.5 1 535.4337 2.5 2 539.5623 0.5 1 539.9478 0.5 1 540.4083 0.5 1 542.7258 0.5 1 543.2872 0.5 1 544.8733 0.5 1 545.8360 0.5 1 546.9457 1.5 1 547.3726 2.0 1 548.2153 0.5 1 549.4763 18.0 13 550.4440 5.0 4 551.4820 125.0 91 552.4845 38.0 28 553.5029 4.5 3 556.3056 1.0 1 556.6467 0.5 1 557.0846 1.5 1 558.0244 1.0 1 558.7076 0.5 1 560.1217 4.5 3 561.9648 0.5 1 563.5015 2.0 1 563.9465 1.0 1 564.4807 0.5 1 565.2314 1.5 1 565.9445 0.5 1 567.2635 1.0 1 568.5331 0.5 1 570.2792 3.0 2 571.3810 2.5 2 572.1388 1.0 1 574.5875 1.5 1 575.2514 3.5 3 575.3578 1.5 1 575.7335 2.0 1 575.9172 5.5 4 576.0804 6.0 4 576.3720 7.5 5 576.5014 1.5 1 576.6989 11.0 8 576.8328 4.5 3 577.0012 8.0 6 577.1482 10.0 7 577.3067 4.0 3 577.4812 1306.0 952 577.8763 14.0 10 578.0352 12.5 9 578.2165 9.5 7 578.4954 575.5 420 578.6631 6.0 4 578.8112 3.0 2 578.9337 4.0 3 579.0452 6.0 4 579.2191 12.5 9 579.4995 1116.0 814 579.7304 3.0 2 579.8554 8.5 6 580.0200 8.5 6 580.2296 5.5 4 580.5137 495.0 361 580.7540 10.0 7 580.9147 10.0 7 581.1175 11.0 8 581.2677 5.5 4 581.3903 4.0 3 581.5218 55.0 40 581.7686 12.5 9 581.9721 4.5 3 582.1180 6.5 5 582.2362 1.5 1 582.3525 2.5 2 583.0892 5.0 4 583.2328 4.5 3 583.5159 2.0 1 584.0074 1.5 1 584.1336 2.0 1 584.5058 2.0 1 584.7582 1.5 1 591.4580 1.5 1 592.5262 2.0 1 598.9688 1.0 1 601.5792 1.5 1 602.1440 1.5 1 602.4693 2.0 1 603.0114 3.5 3 603.2744 1.5 1 603.4059 1.5 1 603.5296 2.5 2 603.7348 3.0 2 604.0111 1.5 1 604.1788 2.0 1 604.3795 4.0 3 604.5454 5.0 4 604.6790 2.0 1 604.8091 4.0 3 605.0116 2.0 1 605.2723 2.5 2 605.5108 1370.0 999 605.8742 15.5 11 606.0203 8.0 6 606.1479 6.0 4 606.5253 661.0 482 606.8356 10.0 7 607.0127 12.0 9 607.2392 2.5 2 607.3711 2.0 1 607.5379 141.0 103 607.7439 4.0 3 607.8594 3.0 2 607.9782 2.5 2 608.1735 7.0 5 608.3031 5.0 4 608.4074 2.0 1 608.5738 10.5 8 608.8235 2.0 1 608.9292 4.0 3 609.1141 1.5 1 609.3917 1.5 1 609.6410 7.0 5 609.7750 1.5 1 610.9522 2.0 1 611.7466 1.5 1 616.5199 2.0 1 620.3715 9.0 7 624.9939 2.0 1 627.3359 12.5 9 630.0786 16.5 12 632.5659 0.5 1 633.1248 1.0 1 633.5781 7.0 5 634.6143 2.0 1 636.6390 1.0 1 637.8194 1.5 1 638.7212 1.5 1 640.2712 7.5 5 642.8327 7.0 5 644.0908 0.5 1 644.8181 1.0 1 645.4232 1.0 1 646.1851 0.5 1 646.9407 2.0 1 648.0782 0.5 1 648.5009 0.5 1 649.7104 3.0 2 650.8755 0.5 1 651.3400 0.5 1 651.6953 0.5 1 652.0712 1.0 1 653.1381 1.0 1 654.3633 1.0 1 654.9935 1.0 1 655.4868 1.0 1 655.9941 0.5 1 656.3508 0.5 1 656.9339 1.0 1 657.8834 1.5 1 659.3536 1.5 1 660.3759 0.5 1 660.9952 0.5 1 661.4771 1.5 1 662.6412 2.0 1 663.2340 1.0 1 664.3306 0.5 1 664.6481 0.5 1 665.3522 0.5 1 665.8218 1.0 1 666.7202 0.5 1 668.2002 0.5 1 668.9478 0.5 1 669.4048 0.5 1 671.1028 2.0 1 671.9075 2.0 1 672.3725 0.5 1 672.7614 0.5 1 673.1224 0.5 1 673.8867 1.5 1 675.0686 0.5 1 675.6112 0.5 1 678.6973 1.0 1 681.3501 1.0 1 682.2798 0.5 1 683.7140 1.0 1 684.3371 1.0 1 685.9207 0.5 1 687.7870 0.5 1 689.3886 0.5 1 690.1902 1.0 1 691.1399 1.0 1 692.2946 1.0 1 693.5842 0.5 1 694.6845 0.5 1 696.2942 0.5 1 700.1423 0.5 1 700.4965 0.5 1 703.5749 1.0 1 704.1858 0.5 1 707.3149 0.5 1 708.6826 0.5 1 713.6085 0.5 1 717.2604 0.5 1 719.9155 0.5 1 724.5776 0.5 1 728.8499 0.5 1 746.1669 0.5 1 751.8523 0.5 1 757.8835 0.5 1 760.7310 0.5 1 773.9456 0.5 1 786.7334 0.5 1 787.0338 0.5 1 843.7278 2.5 2 844.7888 1.5 1 845.6605 0.5 1 848.4341 0.5 1 851.3687 0.5 1 861.7264 2.0 1 862.8270 1.0 1 863.7551 0.5 1 873.0957 0.5 1 876.7541 0.5 1 877.7135 1.0 1 878.7909 5.0 4 879.8007 1.5 1 880.7411 2.5 2 883.7277 0.5 1 887.4880 0.5 1 897.0038 0.5 1 898.5920 0.5 1 913.1759 0.5 1 927.7628 0.5 1 940.1164 0.5 1 953.1301 0.5 1 955.8596 0.5 1 970.7320 0.5 1 1000.8723 0.5 1 1018.9244 0.5 1 1025.9265 0.5 1 1046.2445 0.5 1 //