ACCESSION: MSBNK-Chubu_Univ-UT000502
RECORD_TITLE: Triacylglycerol 18:2-18:2-18:2; LC-ESI-QTOF; MS; mouse liver
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$NAME: Triacylglycerol 18:2-18:2-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₇H₉₈O₆
CH$EXACT_MASS: 878.73634
CH$SMILES: C(CCCC)CCCCCC=CCC=CCCC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COC(CCC=CCC=CCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h31-36,40-45,54H,4-30,37-39,46-53H2,1-3H3/b34-31-,35-32-,36-33-,43-40-,44-41-,45-42-
CH$LINK: INCHIKEY AENKZDZJGNAFQJ-AGIWQJESSA-N
SP$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: liver

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 59.065498 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$FOCUSED_ION: BASE_PEAK 601.487305
MS$FOCUSED_ION: PRECURSOR_M/Z 896.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-0udj-0010049000-5cd16265694872ce9a57
PK$ANNOTATION: m/z num type mass error(ppm)
  337.2443 1 [{18:2}-OH]+ 337.27427 -88.859431820849
  599.4781 1 [{18:2-18:2}-OH]+ 599.50394 -43.1023022132312
PK$NUM_PEAK: 265
PK$PEAK: m/z int. rel.int.
  203.1420 0.5 2
  207.1524 0.5 2
  211.1437 1.0 4
  217.1805 0.5 2
  221.2071 0.5 2
  223.1344 1.0 4
  225.1985 0.5 2
  226.0429 0.5 2
  227.1470 1.0 4
  227.8173 0.5 2
  229.1769 0.5 2
  230.1912 0.5 2
  231.1426 0.5 2
  237.1971 1.0 4
  239.2424 1.0 4
  241.0719 0.5 2
  243.1880 1.0 4
  245.2184 6.0 23
  246.2199 0.5 2
  247.2291 0.5 2
  249.1861 0.5 2
  251.1507 0.5 2
  254.6246 0.5 2
  261.2024 2.5 10
  263.2249 9.0 35
  263.6656 0.5 2
  264.1672 3.0 12
  265.2264 4.0 15
  265.9572 0.5 2
  267.1897 0.5 2
  269.2152 0.5 2
  269.5580 0.5 2
  275.1689 0.5 2
  276.2892 0.5 2
  277.2244 0.5 2
  278.4560 0.5 2
  279.2696 0.5 2
  281.2595 0.5 2
  281.9334 0.5 2
  283.2355 1.5 6
  285.2244 0.5 2
  286.2380 0.5 2
  287.1809 0.5 2
  287.7255 0.5 2
  291.1779 0.5 2
  293.1777 2.0 8
  294.8256 0.5 2
  299.2086 0.5 2
  301.2218 0.5 2
  303.2323 0.5 2
  307.3017 0.5 2
  309.1347 0.5 2
  309.5867 0.5 2
  311.2092 1.0 4
  311.9843 0.5 2
  313.2717 1.0 4
  314.2581 0.5 2
  316.0165 0.5 2
  317.2360 1.0 4
  319.2486 3.5 13
  319.7778 0.5 2
  321.2828 0.5 2
  322.3297 0.5 2
  323.8214 0.5 2
  325.4421 0.5 2
  331.2633 0.5 2
  334.8886 0.5 2
  335.2709 1.0 4
  337.2443 3.0 12
  338.5336 1.0 4
  338.9278 0.5 2
  339.2630 2.5 10
  340.0656 1.5 6
  344.4106 0.5 2
  345.2757 1.0 4
  346.0223 0.5 2
  347.8473 0.5 2
  355.2460 0.5 2
  359.3043 0.5 2
  365.2455 0.5 2
  371.3387 0.5 2
  379.3049 1.0 4
  381.3411 0.5 2
  385.3141 0.5 2
  385.9765 0.5 2
  387.3452 0.5 2
  389.2866 0.5 2
  391.3281 1.5 6
  394.3100 0.5 2
  395.2994 0.5 2
  397.3673 0.5 2
  399.0340 0.5 2
  412.3305 0.5 2
  413.2660 0.5 2
  417.3469 0.5 2
  419.2742 1.0 4
  421.3818 0.5 2
  431.3705 1.0 4
  433.3689 0.5 2
  434.3392 0.5 2
  439.3638 0.5 2
  441.4050 1.5 6
  443.3006 0.5 2
  449.3408 0.5 2
  451.2609 0.5 2
  459.3380 0.5 2
  463.3861 1.0 4
  468.5987 0.5 2
  469.4336 0.5 2
  470.5827 0.5 2
  473.3511 1.0 4
  474.1785 0.5 2
  475.3977 1.0 4
  475.8472 0.5 2
  483.4103 0.5 2
  489.3497 1.5 6
  497.3651 0.5 2
  501.4272 1.0 4
  503.4134 1.0 4
  507.4216 1.0 4
  509.4136 0.5 2
  515.4493 1.0 4
  517.3595 0.5 2
  519.3709 0.5 2
  525.4345 2.0 8
  527.4882 1.5 6
  531.4099 0.5 2
  538.5677 0.5 2
  540.6821 0.5 2
  541.4044 0.5 2
  542.2520 0.5 2
  543.4727 3.5 13
  545.4817 1.5 6
  547.5010 0.5 2
  551.1276 0.5 2
  551.5047 7.5 29
  552.4607 2.0 8
  552.8970 1.5 6
  553.5372 1.0 4
  555.7880 0.5 2
  556.4319 0.5 2
  559.4545 1.0 4
  563.4507 0.5 2
  570.4496 0.5 2
  571.4346 1.0 4
  572.4334 1.0 4
  573.4716 2.0 8
  575.4862 2.0 8
  576.5271 0.5 2
  577.1057 0.5 2
  577.4659 0.5 2
  578.6888 0.5 2
  580.4548 0.5 2
  587.5256 1.0 4
  588.1163 0.5 2
  588.5189 0.5 2
  589.5195 0.5 2
  591.8226 0.5 2
  592.3959 0.5 2
  593.1519 0.5 2
  593.5302 0.5 2
  594.3326 1.0 4
  594.7699 0.5 2
  595.6530 2.5 10
  599.4781 143.0 548
  600.4689 12.0 46
  600.6026 2.5 10
  601.4949 260.5 999
  601.6580 1.5 6
  601.8287 1.5 6
  602.3936 3.0 12
  602.5091 21.0 81
  603.5214 9.0 35
  604.5244 1.5 6
  605.6746 4.5 17
  606.5948 3.5 13
  607.2524 2.0 8
  607.8368 3.5 13
  609.1822 3.5 13
  610.5620 3.0 12
  611.4288 0.5 2
  612.7137 0.5 2
  613.2484 1.5 6
  614.0795 0.5 2
  615.0152 1.0 4
  615.6909 4.0 15
  616.8024 1.0 4
  617.4700 2.5 10
  618.8385 0.5 2
  619.4780 0.5 2
  620.7112 1.0 4
  621.4385 0.5 2
  622.0258 0.5 2
  622.9476 0.5 2
  623.5000 3.0 12
  624.4897 3.0 12
  625.5092 1.0 4
  626.5742 0.5 2
  627.5128 1.5 6
  628.5056 2.5 10
  628.9218 0.5 2
  629.5262 1.5 6
  629.9897 1.0 4
  630.5610 1.0 4
  641.4778 1.0 4
  642.3120 1.0 4
  643.3709 0.5 2
  644.1588 0.5 2
  645.4435 1.0 4
  647.9829 0.5 2
  650.5204 0.5 2
  655.5280 0.5 2
  657.1741 0.5 2
  657.9841 0.5 2
  658.5060 0.5 2
  663.5994 0.5 2
  669.5433 0.5 2
  670.6383 0.5 2
  671.4288 1.0 4
  673.4976 1.0 4
  673.9562 0.5 2
  675.5277 0.5 2
  683.2031 0.5 2
  685.5002 0.5 2
  687.5764 0.5 2
  689.1496 0.5 2
  690.4575 0.5 2
  698.9882 1.0 4
  705.2232 0.5 2
  713.5513 0.5 2
  717.6475 0.5 2
  722.7483 0.5 2
  727.6360 0.5 2
  728.9799 0.5 2
  734.0772 0.5 2
  737.5483 0.5 2
  743.5950 0.5 2
  751.3680 0.5 2
  769.6023 1.5 6
  782.8936 0.5 2
  783.5828 1.0 4
  789.8451 0.5 2
  797.7646 0.5 2
  799.6561 0.5 2
  845.7539 0.5 2
  854.2612 0.5 2
  862.4338 0.5 2
  863.7393 2.5 10
  864.7783 0.5 2
  869.0347 0.5 2
  878.4512 0.5 2
  880.0283 1.5 6
  881.1829 0.5 2
  881.7289 23.0 88
  882.7518 3.0 12
  883.2979 0.5 2
  884.1097 0.5 2
  885.0333 0.5 2
  889.1476 0.5 2
  894.1358 0.5 2
  895.2888 0.5 2
  898.7626 4.0 15
  899.8123 1.0 4
  911.5748 0.5 2
  966.9324 0.5 2
//