ACCESSION: MSBNK-Chubu_Univ-UT000510
RECORD_TITLE: Triacylglycerol 16:0-17:1-18:1; 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: Ikeda, K.; Oike, Y.; Shimizu, T.; Taguchi, R. Global Analysis of Triacylglycerols Including Oxidized Molecular Species by Reverse-Phase High Resolution LC/ESI-QTOF MS/MS. Journal of Chromatography B 2009, 877 (25), 2639–47. DOI:10.1016/j.jchromb.2009.03.047

CH$NAME: Triacylglycerol 16:0-17:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₄H₁₀₀O₆
CH$EXACT_MASS: 844.75199
CH$SMILES: O=C(OCC(OC(CCC=CCCCCCCCCCCCC)=O)COC(CCC=CCCCCCCCCCCCCC)=O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h38-39,41-42,51H,4-37,40,43-50H2,1-3H3/b41-38-,42-39-
CH$LINK: INCHIKEY OXILJHHLTAQMJV-KKBFQYJISA-N
SP$SCIENTIFIC_NAME: Mus musculus
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 63.021500 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$FOCUSED_ION: BASE_PEAK 563.463379
MS$FOCUSED_ION: PRECURSOR_M/Z 862.8
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-03fr-0000091000-b7989d508e72273a9667
PK$ANNOTATION: m/z num type mass error(ppm)
  313.2544 1 [{16:0}-OH]+ 313.27427 -63.4268495782492
  325.2434 1 [{17:1}-OH]+ 325.27427 -94.9045247261429
  339.2820 1 [{18:1}-OH]+ 339.28992 -23.3428685414904
  563.4698 1 [{16:0-17:1}-OH]+ 563.50394 -60.585201941941
  563.7231 1 [{16:0-17:1}-OH]+ 563.50394 388.923633790567
  577.4909 1 [{16:0-18:1}-OH]+ 577.51959 -49.6779684997062
  589.2256 1 [{17:1-18:1}-OH]+ 589.51959 -498.694199458254
  589.4910 1 [{17:1-18:1}-OH]+ 589.51959 -48.4971161009396
  862.7798 1 [M+NH4]+ 862.78637 -7.61486299326984
PK$NUM_PEAK: 286
PK$PEAK: m/z int. rel.int.
  204.2423 0.5 1
  208.2171 0.5 1
  209.1414 1.0 2
  211.2021 0.5 1
  212.1914 0.5 1
  213.1595 1.0 2
  219.1892 0.5 1
  221.2151 0.5 1
  223.8267 0.5 1
  224.1472 0.5 1
  225.2169 3.5 6
  226.2120 1.0 2
  233.2147 2.0 3
  235.1703 1.5 3
  237.2219 1.0 2
  237.6509 0.5 1
  238.2207 0.5 1
  239.2300 6.0 10
  240.2280 2.5 4
  241.2798 0.5 1
  245.2109 4.5 8
  246.2199 1.0 2
  247.2123 1.0 2
  248.2150 1.0 2
  251.2144 6.0 10
  251.6516 0.5 1
  252.2635 1.5 3
  253.1813 3.0 5
  254.4537 0.5 1
  255.5182 1.0 2
  256.2461 1.0 2
  257.2285 0.5 1
  261.2326 1.0 2
  263.2190 5.0 9
  264.2093 1.0 2
  265.2356 13.0 23
  266.2366 1.5 3
  267.0322 1.5 3
  268.2585 0.5 1
  269.4788 0.5 1
  270.2661 1.0 2
  273.8294 0.5 1
  277.2244 0.5 1
  279.2607 2.5 4
  281.9334 0.5 1
  282.2571 1.0 2
  282.7791 0.5 1
  283.3466 1.0 2
  283.9327 0.5 1
  284.5194 0.5 1
  285.1611 0.5 1
  286.3830 0.5 1
  295.8285 0.5 1
  297.2761 0.5 1
  299.2287 3.0 5
  300.2329 1.0 2
  301.3426 0.5 1
  306.4575 0.5 1
  311.2281 0.5 1
  312.2585 1.5 3
  313.2544 6.0 10
  313.9481 3.0 5
  315.2745 0.5 1
  318.5629 0.5 1
  319.2322 1.0 2
  320.2439 1.5 3
  321.2624 4.0 7
  321.6956 0.5 1
  322.2672 1.0 2
  325.2434 3.5 6
  326.2249 0.5 1
  327.2508 2.0 3
  328.3592 1.5 3
  328.9189 0.5 1
  336.3403 0.5 1
  336.7431 0.5 1
  337.2148 0.5 1
  339.2820 6.5 11
  340.3764 2.5 4
  341.3590 2.5 4
  342.5154 0.5 1
  344.3411 0.5 1
  348.1570 0.5 1
  351.3813 0.5 1
  353.2908 1.0 2
  354.1770 0.5 1
  371.3283 1.0 2
  373.3741 0.5 1
  378.3774 0.5 1
  383.5714 0.5 1
  394.2356 0.5 1
  403.0657 0.5 1
  427.5480 0.5 1
  431.9768 0.5 1
  459.3380 1.0 2
  469.4568 0.5 1
  475.4268 0.5 1
  489.4089 0.5 1
  490.4399 0.5 1
  493.4325 0.5 1
  494.4320 0.5 1
  498.4761 0.5 1
  501.4451 1.0 2
  502.4528 0.5 1
  508.6042 1.0 2
  513.1909 0.5 1
  513.5548 0.5 1
  515.4189 1.0 2
  516.4467 0.5 1
  518.0540 0.5 1
  519.4197 0.5 1
  521.4167 1.0 2
  527.6890 0.5 1
  530.4846 0.5 1
  533.8318 0.5 1
  534.1411 0.5 1
  534.6610 0.5 1
  535.4535 3.0 5
  535.8500 0.5 1
  536.4328 1.0 2
  541.0183 0.5 1
  543.4246 0.5 1
  545.1733 0.5 1
  546.6901 2.0 3
  547.4287 6.5 11
  548.4911 1.0 2
  549.4523 29.0 50
  550.4514 18.0 31
  551.4991 4.5 8
  552.9641 0.5 1
  553.4302 0.5 1
  554.4761 0.5 1
  555.6555 1.0 2
  556.2298 1.0 2
  557.2974 3.0 5
  558.2806 2.0 3
  559.2266 1.5 3
  561.0608 2.0 3
  561.4552 9.5 17
  561.5587 1.5 3
  562.8409 1.5 3
  563.1457 2.5 4
  563.4698 574.5 999
  563.7231 3.5 6
  563.8974 3.5 6
  564.1245 1.5 3
  564.2358 2.0 3
  564.4791 261.0 454
  564.6588 3.0 5
  564.7733 1.5 3
  565.2314 2.0 3
  565.4844 89.5 156
  565.6108 5.0 9
  565.7461 3.5 6
  565.8935 2.0 3
  565.9954 1.5 3
  566.1304 2.5 4
  566.4923 35.0 61
  566.6070 3.5 6
  566.7854 1.5 3
  567.4972 11.5 20
  569.8947 2.5 4
  574.8635 2.0 3
  575.4762 133.5 232
  575.8203 1.5 3
  576.4748 59.0 103
  576.9180 2.5 4
  577.0801 1.5 3
  577.1862 2.0 3
  577.4909 289.0 503
  578.1416 3.0 5
  578.4953 113.0 196
  579.5096 20.0 35
  584.8100 1.5 3
  588.3240 2.0 3
  589.2256 2.5 4
  589.4910 392.0 682
  590.0509 4.0 7
  590.4928 183.0 318
  590.8998 4.0 7
  591.2366 1.5 3
  591.5124 100.0 174
  591.9724 3.0 5
  592.2656 2.0 3
  592.5176 38.0 66
  592.6435 2.5 4
  593.2953 1.5 3
  593.5371 6.5 11
  596.5601 1.5 3
  598.5626 1.0 2
  600.8908 2.0 3
  603.5119 152.0 264
  604.5117 88.0 153
  604.7580 2.0 3
  605.5360 13.5 23
  608.4934 2.0 3
  610.9908 5.5 10
  612.3347 2.5 4
  613.4726 2.0 3
  614.2520 0.5 1
  616.1775 1.0 2
  617.5011 15.0 26
  618.5109 5.0 9
  619.9493 8.5 15
  621.9190 1.0 2
  622.2863 1.0 2
  623.3217 0.5 1
  624.1375 2.5 4
  625.4623 1.0 2
  625.9445 1.0 2
  626.7954 1.0 2
  628.3043 0.5 1
  628.9285 1.0 2
  630.5072 0.5 1
  632.0273 0.5 1
  632.8351 0.5 1
  633.3741 0.5 1
  634.4322 1.0 2
  634.9515 0.5 1
  636.3217 1.0 2
  637.3418 0.5 1
  637.6526 0.5 1
  638.2369 2.5 4
  639.2491 1.0 2
  639.9396 0.5 1
  640.5356 0.5 1
  641.6202 0.5 1
  643.2350 1.0 2
  643.8938 1.0 2
  644.4215 1.5 3
  645.5932 1.0 2
  646.3349 1.0 2
  646.9203 0.5 1
  647.4379 0.5 1
  648.8009 0.5 1
  649.6263 1.0 2
  650.3839 0.5 1
  652.6387 0.5 1
  653.7472 0.5 1
  654.7194 0.5 1
  655.0894 0.5 1
  655.4595 0.5 1
  656.1176 0.5 1
  657.2838 0.5 1
  657.9978 0.5 1
  658.4922 0.5 1
  659.4063 2.0 3
  660.3965 1.0 2
  660.9263 0.5 1
  661.4770 0.5 1
  662.3311 0.5 1
  666.5957 0.5 1
  670.9711 1.0 2
  676.0287 0.5 1
  677.3798 0.5 1
  680.3093 0.5 1
  681.2662 1.0 2
  682.8113 0.5 1
  684.7994 1.0 2
  687.2816 0.5 1
  688.1942 0.5 1
  714.5527 0.5 1
  715.4691 0.5 1
  732.3376 0.5 1
  732.9897 0.5 1
  739.4836 0.5 1
  747.3813 0.5 1
  771.1628 0.5 1
  783.6877 0.5 1
  827.6957 2.0 3
  828.7127 2.0 3
  829.8536 0.5 1
  833.4049 0.5 1
  841.8035 0.5 1
  845.7033 2.0 3
  846.7546 2.0 3
  847.6935 1.0 2
  862.7798 1.0 2
  863.7866 1.5 3
  864.7257 1.5 3
  865.5027 1.0 2
  893.3035 0.5 1
  894.5040 0.5 1
  908.4414 0.5 1
  965.0686 0.5 1
  974.5725 0.5 1
//