MassBank Record: UT000514



 Triacylglycerol 12:0-16:0-18:1; LC-ESI-QTOF; MS; mouse WAT 
Mass Spectrum
Chemical Structure

ACCESSION: UT000514
RECORD_TITLE: Triacylglycerol 12:0-16:0-18:1; 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$NAME: Triacylglycerol 12:0-16:0-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C49H92O6 CH$EXACT_MASS: 776.68939 CH$SMILES: O(C(CCCCCCCCCCC)=O)CC(COC(=O)CCC=CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C49H92O6/c1-4-7-10-13-16-19-21-23-24-26-27-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-28-25-22-20-17-14-11-8-5-2/h33,36,46H,4-32,34-35,37-45H2,1-3H3/b36-33-
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$CHROMATOGRAPHY: RETENTION_TIME 58.350166 min AC$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 521.422852 MS$FOCUSED_ION: PRECURSOR_M/Z 794.7 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-00dj-0000190000-1b6436ba40d5766e2066 PK$ANNOTATION: m/z num { type mass error(ppm) }* 257.1941 1 [{12:0}-OH]+ 257.21167 -68.3094977768105 313.2717 1 [{16:0}-OH]+ 313.27427 -8.20367405210624 339.2433 1 [{18:1}-OH]+ 339.28992 -137.404612550878 495.4173 1 [{12:0-16:0}-OH]+ 495.44134 -48.5223941950698 521.4269 1 [{12:0-18:1}-OH]+ 521.45699 -57.7037043840813 577.4894 1 [{16:0-18:1}-OH]+ 577.51959 -52.2752829907428 PK$NUM_PEAK: 195 PK$PEAK: m/z int. rel.int. 211.2021 4.5 20 212.2304 1.5 7 219.2090 1.0 4 220.4672 0.5 2 221.2071 1.0 4 223.1783 0.5 2 228.2215 1.0 4 235.3578 1.0 4 235.8550 0.5 2 236.8180 0.5 2 237.2026 4.5 20 238.2124 1.0 4 239.2266 5.0 22 240.2330 2.0 9 243.5890 0.5 2 244.5676 0.5 2 247.2354 2.0 9 248.2066 0.5 2 249.8542 0.5 2 250.6673 0.5 2 252.9613 0.5 2 254.3299 1.0 4 254.8638 0.5 2 257.1941 0.5 2 258.5525 0.5 2 260.8909 0.5 2 263.3528 0.5 2 264.0136 0.5 2 264.6490 0.5 2 265.2416 4.5 20 266.2541 1.0 4 266.9010 0.5 2 268.2585 1.0 4 271.3542 0.5 2 275.2710 1.0 4 277.2512 0.5 2 280.0486 0.5 2 285.2221 2.0 9 286.2199 0.5 2 293.2464 1.0 4 297.3823 1.0 4 299.3661 0.5 2 311.2659 0.5 2 313.2717 1.5 7 314.4480 0.5 2 316.8165 0.5 2 339.2433 2.0 9 442.2416 0.5 2 447.3908 0.5 2 465.3822 0.5 2 467.4028 2.0 9 468.4017 0.5 2 469.2132 0.5 2 475.4035 0.5 2 485.7085 0.5 2 491.4958 1.0 4 491.9589 0.5 2 492.5251 1.5 7 494.2892 1.5 7 494.4796 1.5 7 495.4173 128.0 566 496.4188 49.0 217 497.4387 3.0 13 498.2491 1.0 4 499.9715 1.5 7 500.4793 2.5 11 500.9837 1.0 4 501.4212 0.5 2 501.7569 0.5 2 502.8309 1.0 4 503.3774 0.5 2 505.4817 1.5 7 505.9031 0.5 2 506.2163 0.5 2 506.6862 0.5 2 507.5302 0.5 2 509.3894 0.5 2 509.8970 0.5 2 510.5622 0.5 2 514.4045 0.5 2 514.8903 1.0 4 516.2154 0.5 2 517.6519 1.5 7 521.4269 226.0 999 522.4330 50.0 221 523.1359 1.5 7 523.4494 115.5 511 523.5686 3.0 13 524.4508 29.0 128 525.4505 5.0 22 528.7596 0.5 2 529.8066 2.0 9 530.9089 2.5 11 531.9006 2.0 9 532.9785 1.0 4 533.4793 1.0 4 534.4752 1.0 4 535.6435 1.5 7 536.5071 0.5 2 537.4873 1.0 4 537.9716 0.5 2 538.6361 1.0 4 539.4565 1.0 4 540.0349 0.5 2 542.2145 0.5 2 543.0751 0.5 2 543.6866 0.5 2 545.0545 1.0 4 545.6953 2.0 9 546.6432 2.0 9 549.4597 173.0 765 550.4687 63.0 278 551.3664 1.5 7 551.4782 9.0 40 553.9467 1.5 7 554.6778 2.0 9 555.3211 0.5 2 555.8763 1.5 7 556.6971 0.5 2 557.3543 1.5 7 558.0497 1.5 7 558.9102 0.5 2 559.4926 0.5 2 559.8726 0.5 2 560.3540 0.5 2 561.2796 0.5 2 562.3582 0.5 2 563.6032 1.0 4 564.3026 1.5 7 565.0341 1.0 4 566.4796 1.0 4 567.2954 1.0 4 567.8184 1.5 7 569.0566 0.5 2 569.9254 0.5 2 570.7310 1.5 7 571.2299 0.5 2 571.5499 0.5 2 572.2797 1.5 7 572.9843 1.0 4 573.6467 1.5 7 574.2827 2.0 9 575.4336 5.0 22 577.4894 118.0 522 578.4988 37.5 166 579.5320 8.0 35 580.9321 1.5 7 581.4032 1.0 4 582.0339 1.5 7 582.8694 2.0 9 583.9350 2.5 11 585.2632 2.0 9 586.0666 0.5 2 589.1165 0.5 2 590.0655 1.0 4 592.5913 0.5 2 593.1975 1.0 4 593.6606 0.5 2 593.9998 0.5 2 594.3130 0.5 2 594.8831 1.5 7 596.9613 1.5 7 597.6592 0.5 2 600.2667 0.5 2 601.0409 0.5 2 601.4807 1.0 4 602.3937 1.0 4 605.4857 1.0 4 606.5754 1.5 7 607.5031 0.5 2 607.8726 0.5 2 608.4272 1.0 4 609.1141 0.5 2 609.7486 0.5 2 613.3897 1.0 4 618.5189 0.5 2 624.0572 0.5 2 627.4054 0.5 2 630.1846 0.5 2 634.1558 0.5 2 636.3959 0.5 2 653.7198 0.5 2 657.3250 0.5 2 686.6360 0.5 2 688.0678 0.5 2 745.5967 0.5 2 759.6533 0.5 2 760.6720 0.5 2 762.6076 0.5 2 780.9473 0.5 2 796.6309 0.5 2 807.2291 0.5 2 915.0212 0.5 2 919.6754 0.5 2 1006.3678 0.5 2 //