MassBank Record: UT000519



 Triacylglycerol 10:0-16:0-18:1; LC-ESI-QTOF; MS; mouse WAT 
Mass Spectrum
Chemical Structure

ACCESSION: UT000519
RECORD_TITLE: Triacylglycerol 10:0-16:0-18:1; 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$NAME: Triacylglycerol 10:0-16:0-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C47H88O6 CH$EXACT_MASS: 748.65809 CH$SMILES: C(CCC=CCCC(=O)OCC(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCC)=O)CCCCCCCCCC CH$IUPAC: InChI=1S/C47H88O6/c1-4-7-10-13-16-18-20-22-23-25-26-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-15-12-9-6-3)53-47(50)41-38-35-32-29-27-24-21-19-17-14-11-8-5-2/h31,34,44H,4-30,32-33,35-43H2,1-3H3/b34-31-
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$CHROMATOGRAPHY: RETENTION_TIME 55.520668 min AC$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 493.396790 MS$FOCUSED_ION: PRECURSOR_M/Z 766.6 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-00r7-0010890000-fc70a568ee5102d2899b PK$ANNOTATION: m/z num { type mass error(ppm) }* 229.1607 1 [{10:0}-OH]+ 229.18037 -85.8275950947246 313.2338 1 [{16:0}-OH]+ 313.27427 -129.183925638156 339.2483 1 [{18:1}-OH]+ 339.28992 -122.667953118157 467.3768 1 [{10:0-16:0}-OH]+ 467.41004 -71.1152888371374 493.3871 1 [{10:0-18:1}-OH]+ 493.42569 -78.2083316334811 577.4777 1 [{16:0-18:1}-OH]+ 577.51959 -72.5343360213403 577.5946 1 [{16:0-18:1}-OH]+ 577.51959 129.883039984878 766.5605 1 [M+NH4]+ 766.69246 -172.115948551177 PK$NUM_PEAK: 153 PK$PEAK: m/z int. rel.int. 200.1845 0.5 7 210.1763 0.5 7 211.1904 3.0 43 212.1992 0.5 7 219.2129 1.0 14 229.1607 1.0 14 233.1820 0.5 7 237.2219 1.5 22 237.7251 0.5 7 238.3309 1.5 22 239.2189 6.0 86 240.2413 1.0 14 241.4129 0.5 7 247.2038 1.0 14 248.2235 1.0 14 256.2505 0.5 7 257.1984 1.0 14 258.1997 1.0 14 263.0053 0.5 7 265.2398 5.0 72 266.2220 1.5 22 267.4698 0.5 7 280.1561 0.5 7 283.2205 0.5 7 284.2486 0.5 7 285.1972 0.5 7 286.2108 0.5 7 293.2372 0.5 7 296.2154 0.5 7 310.2842 0.5 7 311.1903 0.5 7 313.2338 1.0 14 314.2296 0.5 7 321.1196 1.0 14 328.0068 0.5 7 339.2483 1.0 14 341.9409 0.5 7 419.3839 0.5 7 420.3712 0.5 7 438.4328 0.5 7 439.3189 1.0 14 440.8802 0.5 7 462.9252 0.5 7 463.2939 0.5 7 464.2394 1.0 14 465.3880 3.0 43 466.2778 2.0 29 467.3768 66.0 949 468.3770 26.5 381 469.3640 2.0 29 470.8383 0.5 7 471.1869 0.5 7 471.8613 0.5 7 472.5748 1.5 22 473.1065 1.0 14 474.0619 1.0 14 479.5099 0.5 7 480.6831 0.5 7 483.7517 0.5 7 484.5646 0.5 7 485.3074 0.5 7 488.3198 0.5 7 489.9065 0.5 7 490.8670 4.0 57 491.9351 0.5 7 493.3871 67.0 963 494.3912 30.0 431 495.3975 34.0 489 495.5220 2.0 29 496.4075 13.0 187 497.4709 3.5 50 498.7074 6.0 86 500.0673 0.5 7 500.5823 0.5 7 501.5571 1.5 22 502.8609 1.0 14 503.4494 1.0 14 504.0022 0.5 7 505.0123 0.5 7 506.5536 0.5 7 508.5318 0.5 7 510.4292 0.5 7 511.3731 0.5 7 511.7727 0.5 7 513.2151 0.5 7 516.5926 0.5 7 517.9260 1.0 14 518.4805 0.5 7 519.0050 0.5 7 519.6882 1.0 14 520.4086 2.0 29 521.4090 69.5 999 522.4165 25.5 367 523.4421 2.5 36 524.4085 3.5 50 525.9685 0.5 7 526.3615 1.0 14 527.3817 0.5 7 527.9720 0.5 7 528.3165 0.5 7 534.0132 1.5 22 534.7847 0.5 7 541.1429 0.5 7 542.1273 0.5 7 543.4744 0.5 7 545.5484 1.0 14 545.9987 0.5 7 546.3115 1.0 14 547.7307 1.5 22 548.6040 1.0 14 549.4475 51.0 733 550.4618 23.5 338 551.4569 7.5 108 553.0397 2.5 36 553.9341 1.0 14 555.0751 1.0 14 558.8215 0.5 7 560.8104 0.5 7 564.4297 1.0 14 565.3842 0.5 7 566.2630 0.5 7 572.4078 0.5 7 573.4202 1.0 14 575.0624 0.5 7 575.3964 1.0 14 575.9102 1.0 14 576.6814 1.5 22 577.4777 24.5 352 577.5946 3.0 43 578.5075 17.5 252 579.4730 3.5 50 580.2838 2.0 29 581.2289 0.5 7 582.9729 0.5 7 586.4231 1.0 14 588.8956 0.5 7 596.1417 0.5 7 599.2047 0.5 7 603.3402 0.5 7 604.8535 0.5 7 605.5121 0.5 7 606.6061 0.5 7 614.2255 0.5 7 615.6594 0.5 7 616.0048 0.5 7 622.9075 0.5 7 731.5771 1.0 14 732.6129 0.5 7 733.8162 0.5 7 737.3884 0.5 7 766.5605 0.5 7 942.5641 0.5 7 945.7063 0.5 7 //