ACCESSION: MSBNK-Chubu_Univ-UT000545
RECORD_TITLE: Triacylglycerol 12:0-18:2-18:2; 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: 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$NAME: Triacylglycerol 12:0-18:2-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₁H₉₀O₆
CH$EXACT_MASS: 798.67374
CH$SMILES: O=C(OC(COC(CCC=CCC=CCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCC)CCC=CCC=CCCCCCCCCCC
CH$IUPAC: InChI=1S/C51H90O6/c1-4-7-10-13-16-19-21-23-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-28-26-24-22-20-17-14-11-8-5-2/h27-30,35-36,38-39,48H,4-26,31-34,37,40-47H2,1-3H3/b29-27-,30-28-,38-35-,39-36-
CH$LINK: INCHIKEY DCLPKYWRYCMQBW-INVSXZCOSA-N
SP$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 52.838333 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$FOCUSED_ION: BASE_PEAK 519.419678
MS$FOCUSED_ION: PRECURSOR_M/Z 816.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-014j-0000091000-546cc979e32a230c4619
PK$ANNOTATION: m/z num type mass error(ppm)
  257.2141 1 [{12:0}-OH]+ 257.21167 9.44747180385355
  337.2542 1 [{18:2}-OH]+ 337.27427 -59.5064663544468
  519.4278 1 [{12:0-18:2}-OH]+ 519.44134 -26.0664659457425
  599.4858 1 [{18:2-18:2}-OH]+ 599.50394 -30.2583499282807
  816.6830 1 [M+NH4]+ 816.70811 -30.7453785417174
PK$NUM_PEAK: 256
PK$PEAK: m/z int. rel.int.
  201.1780 0.5 2
  206.8443 0.5 2
  207.1755 0.5 2
  209.1452 0.5 2
  209.7263 0.5 2
  211.1826 1.0 5
  217.1883 1.5 7
  219.1971 0.5 2
  219.7841 0.5 2
  221.1633 1.0 5
  223.2263 0.5 2
  229.1769 0.5 2
  233.2033 2.5 12
  234.6396 0.5 2
  235.2222 1.0 5
  236.6285 0.5 2
  237.2054 1.5 7
  241.1966 1.0 5
  243.2047 1.0 5
  244.1910 0.5 2
  245.2198 3.0 14
  247.2291 1.0 5
  251.2525 0.5 2
  253.2168 0.5 2
  254.3683 0.5 2
  255.1759 1.0 5
  257.2141 3.0 14
  258.0604 2.5 12
  258.9488 0.5 2
  261.2048 7.0 32
  261.8257 0.5 2
  262.3133 2.0 9
  263.2337 10.0 46
  264.1963 3.0 14
  264.7012 1.0 5
  265.2307 2.0 9
  267.0803 1.0 5
  272.4489 0.5 2
  273.2125 1.5 7
  275.2310 0.5 2
  277.2422 0.5 2
  280.2189 0.5 2
  282.8691 0.5 2
  283.2249 1.0 5
  284.3539 1.5 7
  285.2063 1.0 5
  286.2606 1.0 5
  289.2078 1.0 5
  290.2103 0.5 2
  291.2175 1.5 7
  301.2218 0.5 2
  302.2076 0.5 2
  311.1927 2.0 9
  317.1978 1.0 5
  318.1681 1.5 7
  319.2478 4.0 19
  320.2375 0.5 2
  324.1780 0.5 2
  325.3069 0.5 2
  330.9029 0.5 2
  331.2731 0.5 2
  331.7800 0.5 2
  335.2562 1.0 5
  336.2422 0.5 2
  337.2542 2.0 9
  338.2972 1.5 7
  339.3008 3.0 14
  339.9932 0.5 2
  342.3569 0.5 2
  347.2584 0.5 2
  351.2207 0.5 2
  352.2249 0.5 2
  355.2813 1.0 5
  359.3043 0.5 2
  361.3064 0.5 2
  362.3146 0.5 2
  363.2631 0.5 2
  370.2458 0.5 2
  373.3689 1.0 5
  377.2639 0.5 2
  386.3237 0.5 2
  387.3662 0.5 2
  396.3007 0.5 2
  397.3246 0.5 2
  405.3657 1.5 7
  406.5236 0.5 2
  409.3569 0.5 2
  411.5155 0.5 2
  416.3412 0.5 2
  431.2649 0.5 2
  435.3775 0.5 2
  437.2397 1.0 5
  442.7033 0.5 2
  443.3607 1.5 7
  445.4337 1.0 5
  446.3608 0.5 2
  459.3839 0.5 2
  472.3149 0.5 2
  474.4117 0.5 2
  476.4080 0.5 2
  479.4630 0.5 2
  487.4210 0.5 2
  488.3316 0.5 2
  491.4008 0.5 2
  492.5172 0.5 2
  493.4325 1.0 5
  494.4201 0.5 2
  497.3472 1.0 5
  499.4569 0.5 2
  499.8159 0.5 2
  501.5171 0.5 2
  503.3713 1.0 5
  505.4937 0.5 2
  507.3734 0.5 2
  508.4473 0.5 2
  513.5790 0.5 2
  514.6747 2.0 9
  516.3047 4.5 21
  517.4014 15.0 69
  518.4158 8.0 37
  519.4278 216.0 999
  520.4330 63.0 291
  521.3007 2.0 9
  521.4471 29.5 136
  522.4535 9.5 44
  523.4910 2.0 9
  525.4406 1.5 7
  526.9344 4.0 19
  527.9074 2.0 9
  528.4887 1.5 7
  529.0427 0.5 2
  529.9421 1.0 5
  530.5278 1.0 5
  531.3605 0.5 2
  531.9531 1.0 5
  532.4348 1.0 5
  532.9971 1.0 5
  533.5164 1.0 5
  534.1411 0.5 2
  534.8776 1.0 5
  535.6766 1.0 5
  536.6621 1.0 5
  537.2391 1.0 5
  539.4006 0.5 2
  539.7861 0.5 2
  540.1344 0.5 2
  540.8564 1.5 7
  542.0151 0.5 2
  543.4620 3.0 14
  544.4328 2.0 9
  545.4358 20.0 93
  546.4449 10.5 49
  547.4782 5.5 25
  548.4702 4.5 21
  548.8172 0.5 2
  549.4822 0.5 2
  550.4804 1.0 5
  551.4230 1.0 5
  553.0145 0.5 2
  553.5938 0.5 2
  554.7850 1.0 5
  555.4094 0.5 2
  557.4490 1.0 5
  557.9485 0.5 2
  559.0937 1.0 5
  560.3667 0.5 2
  561.4699 0.5 2
  563.4380 0.5 2
  566.3776 0.5 2
  568.9672 1.5 7
  570.3089 1.0 5
  571.4479 14.0 65
  572.4975 2.5 12
  573.4696 10.5 49
  575.4509 4.0 19
  576.3943 1.5 7
  576.9257 0.5 2
  577.3244 0.5 2
  578.5343 0.5 2
  580.3774 0.5 2
  582.0295 0.5 2
  583.4384 0.5 2
  586.7797 1.0 5
  587.1948 0.5 2
  588.4799 0.5 2
  591.3408 0.5 2
  592.7869 0.5 2
  594.6132 0.5 2
  595.2531 0.5 2
  595.8804 0.5 2
  596.6778 2.0 9
  597.1945 1.0 5
  598.0650 1.0 5
  598.6281 1.5 7
  599.4858 126.5 585
  600.4856 60.0 278
  601.4895 17.5 81
  602.5075 3.0 14
  603.3621 3.0 14
  604.6341 1.5 7
  605.4791 1.0 5
  606.4479 0.5 2
  606.9687 2.0 9
  608.0212 2.0 9
  609.1538 1.0 5
  610.3569 0.5 2
  610.7935 0.5 2
  611.1375 0.5 2
  611.6804 0.5 2
  612.3294 0.5 2
  616.4833 0.5 2
  617.0417 0.5 2
  617.5139 1.0 5
  618.4922 0.5 2
  618.9451 0.5 2
  619.5046 0.5 2
  623.2816 0.5 2
  627.4993 1.0 5
  628.5728 1.0 5
  629.5486 1.5 7
  630.7896 0.5 2
  654.9935 0.5 2
  655.7473 0.5 2
  656.8446 0.5 2
  658.4786 0.5 2
  660.4722 0.5 2
  663.5580 0.5 2
  673.5253 0.5 2
  678.4254 0.5 2
  686.5378 0.5 2
  690.5137 0.5 2
  698.1321 0.5 2
  708.0770 1.0 5
  725.6011 0.5 2
  734.6141 0.5 2
  764.5902 0.5 2
  776.5695 0.5 2
  781.5608 1.5 7
  782.6539 1.0 5
  785.4273 0.5 2
  795.3469 0.5 2
  797.8705 0.5 2
  799.6589 5.5 25
  800.6720 7.0 32
  801.6105 1.5 7
  802.5809 0.5 2
  802.8995 0.5 2
  803.4609 0.5 2
  804.3869 0.5 2
  810.6249 0.5 2
  816.6830 1.5 7
  817.6523 0.5 2
  934.3958 0.5 2
  970.0648 0.5 2
  979.0739 0.5 2
  1007.9481 0.5 2
//