MassBank Record: UT000515



 Triacylglycerol 10:0-16:0-18:2; LC-ESI-QTOF; MS; mouse WAT 
Mass Spectrum
Chemical Structure

ACCESSION: UT000515
RECORD_TITLE: Triacylglycerol 10:0-16:0-18:2; 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$NAME: Triacylglycerol 10:0-16:0-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C47H86O6 CH$EXACT_MASS: 746.64244 CH$SMILES: C(C(COC(=O)CCCCCCCCC)OC(CCCCCCCCCCCCCCC)=O)OC(CCC=CCC=CCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C47H86O6/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/h25-26,31,34,44H,4-24,27-30,32-33,35-43H2,1-3H3/b26-25-,34-31-
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$CHROMATOGRAPHY: RETENTION_TIME 52.545502 min AC$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 467.370941 MS$FOCUSED_ION: PRECURSOR_M/Z 764.6 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-014i-0010790000-babf5569abdefa70ff98 PK$ANNOTATION: m/z num { type mass error(ppm) }* 229.1737 1 [{10:0}-OH]+ 229.18037 -29.103714249235 313.2480 1 [{16:0}-OH]+ 313.27427 -83.8562324317631 337.2483 1 [{18:2}-OH]+ 337.27427 -76.9996477941509 467.3771 1 [{10:0-16:0}-OH]+ 467.41004 -70.4734541003792 491.3679 1 [{10:0-18:2}-OH]+ 491.41004 -85.753233694535 575.4696 1 [{16:0-18:2}-OH]+ 575.50394 -59.6694437920429 PK$NUM_PEAK: 176 PK$PEAK: m/z int. rel.int. 203.1877 1.0 14 211.1834 2.5 36 217.1962 0.5 7 219.1812 1.0 14 227.1390 0.5 7 228.1568 0.5 7 229.1737 2.5 36 230.6544 0.5 7 237.8903 0.5 7 239.2106 3.0 43 240.2164 0.5 7 243.1880 0.5 7 245.1960 1.0 14 246.1499 1.5 21 247.2249 1.0 14 249.1635 1.5 21 257.1941 1.0 14 258.1825 0.5 7 261.1937 0.5 7 262.5193 1.0 14 263.2051 3.5 50 264.2136 3.0 43 265.0542 1.0 14 270.2792 0.5 7 273.2449 0.5 7 275.0091 0.5 7 277.0550 0.5 7 285.2298 2.5 36 293.2648 0.5 7 297.7194 0.5 7 299.9686 0.5 7 301.1939 1.5 21 302.2542 0.5 7 302.6173 0.5 7 311.2187 0.5 7 312.4951 0.5 7 313.2480 2.0 29 314.2581 0.5 7 319.2419 1.5 21 320.2088 1.0 14 335.2365 1.0 14 337.2483 2.5 36 339.3025 0.5 7 345.8231 0.5 7 353.7238 0.5 7 408.3501 0.5 7 437.3124 0.5 7 438.2982 0.5 7 449.3295 0.5 7 451.2950 0.5 7 455.4219 0.5 7 460.4748 0.5 7 461.0839 0.5 7 462.8100 0.5 7 463.3775 2.0 29 464.0202 0.5 7 464.3625 1.5 21 464.7703 0.5 7 465.3851 4.0 57 466.3529 1.5 21 467.3771 70.0 999 468.3781 28.5 407 469.3872 2.5 36 471.5589 1.0 14 471.9078 0.5 7 472.8096 2.0 29 473.4443 0.5 7 474.0154 0.5 7 475.4852 1.0 14 476.5989 1.5 21 478.6076 0.5 7 479.0879 0.5 7 484.7886 0.5 7 485.3664 0.5 7 486.0390 1.0 14 488.3222 2.5 36 489.3260 1.5 21 491.3679 49.0 699 492.3604 13.0 186 492.4815 1.5 21 493.3849 4.5 64 495.2538 1.0 14 496.4282 1.0 14 497.7672 1.5 21 499.0501 0.5 7 499.6184 1.0 14 500.6362 1.0 14 501.9608 0.5 7 504.0623 1.0 14 504.9402 0.5 7 508.1093 0.5 7 508.7491 0.5 7 509.5344 0.5 7 511.5669 0.5 7 513.4698 0.5 7 514.1981 0.5 7 514.7688 0.5 7 516.4101 0.5 7 517.1890 0.5 7 517.5300 0.5 7 519.4020 57.5 821 520.4049 23.5 335 521.3984 2.0 29 522.1934 3.5 50 523.5401 0.5 7 524.0220 1.5 21 524.6555 0.5 7 526.6933 0.5 7 527.9351 0.5 7 529.1906 1.0 14 530.4969 0.5 7 530.9410 0.5 7 532.3483 0.5 7 532.8178 0.5 7 533.1639 0.5 7 534.4504 0.5 7 541.7160 0.5 7 543.1999 1.0 14 543.6243 0.5 7 544.9608 1.0 14 545.6359 0.5 7 546.0487 0.5 7 547.3256 2.0 29 547.4281 41.5 592 547.9647 1.0 14 548.4345 12.5 178 549.4158 3.5 50 550.5212 2.0 29 551.3538 1.5 21 552.5614 0.5 7 553.1405 0.5 7 553.5435 0.5 7 554.8292 0.5 7 555.5229 0.5 7 558.6823 0.5 7 560.9879 0.5 7 561.5206 0.5 7 563.1966 0.5 7 568.1757 0.5 7 570.2450 0.5 7 570.6031 0.5 7 571.5755 2.0 29 572.4975 0.5 7 573.1734 2.0 29 574.0721 3.0 43 575.4696 40.5 578 576.4719 20.5 293 577.4887 6.5 93 579.4941 1.0 14 580.1451 0.5 7 580.6095 0.5 7 584.6546 0.5 7 585.1920 1.0 14 585.9110 0.5 7 586.3259 0.5 7 587.1428 1.0 14 588.0773 1.0 14 588.6228 0.5 7 591.1064 0.5 7 603.4980 2.0 29 604.4750 2.0 29 605.4725 0.5 7 607.7802 0.5 7 608.4536 0.5 7 614.3581 0.5 7 617.5472 0.5 7 626.5876 0.5 7 630.5431 1.5 21 632.6062 0.5 7 659.0145 0.5 7 701.9143 0.5 7 721.9569 0.5 7 730.5709 0.5 7 763.9684 0.5 7 880.1819 0.5 7 926.7357 0.5 7 //