ACCESSION: MSBNK-Chubu_Univ-UT000543
RECORD_TITLE: Triacylglycerol 16:0-18:1-18:1; 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$NAME: Triacylglycerol 16:0-18:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₅H₁₀₂O₆
CH$EXACT_MASS: 858.76764
CH$SMILES: C(=CCCCCCCCCCCCCC)CCC(=O)OC(COC(CCC=CCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h39-40,42-43,52H,4-38,41,44-51H2,1-3H3/b42-39-,43-40-
CH$LINK: INCHIKEY GVEDTRDLMYCMDC-QEEMTAIZSA-N
SP$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 64.690331 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$FOCUSED_ION: BASE_PEAK 577.478760
MS$FOCUSED_ION: PRECURSOR_M/Z 876.8
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-0fb9-0000095000-5b439501c7c0d76ce229
PK$ANNOTATION: m/z num type mass error(ppm)
  313.2549 1 [{16:0}-OH]+ 313.27427 -61.830804042671
  339.2732 1 [{18:1}-OH]+ 339.28992 -49.2793891431279
  577.2387 1 [{16:0-18:1}-OH]+ 577.51959 -486.373111603018
  577.4754 1 [{16:0-18:1}-OH]+ 577.51959 -76.5168849076752
  577.6795 1 [{16:0-18:1}-OH]+ 577.51959 276.891040180937
  603.2725 1 [{18:1-18:1}-OH]+ 603.53524 -435.33497729148
  603.4900 1 [{18:1-18:1}-OH]+ 603.53524 -74.9583404608408
  603.7257 1 [{18:1-18:1}-OH]+ 603.53524 315.573950578124
  876.7700 1 [M+NH4]+ 876.80202 -36.5190764501074
PK$NUM_PEAK: 240
PK$PEAK: m/z int. rel.int.
  206.3326 1.0 1
  221.2031 2.0 2
  236.8097 1.0 1
  237.1806 1.0 1
  237.7004 0.5 1
  238.7251 1.0 1
  239.2192 10.0 8
  240.2351 2.0 2
  241.1384 1.0 1
  242.6206 0.5 1
  246.3459 0.5 1
  247.2135 6.5 5
  248.2150 1.0 1
  248.7805 0.5 1
  249.7272 0.5 1
  256.2333 1.5 1
  257.2456 0.5 1
  263.3441 0.5 1
  264.4835 0.5 1
  265.2317 44.5 36
  266.2324 10.5 9
  269.5316 0.5 1
  270.0328 0.5 1
  271.5130 0.5 1
  274.4322 0.5 1
  278.5185 1.0 1
  280.6044 0.5 1
  282.2481 1.5 1
  283.2475 0.5 1
  291.2327 0.5 1
  293.3106 0.5 1
  311.2187 1.0 1
  312.1829 0.5 1
  313.2549 13.5 11
  313.8501 0.5 1
  314.2771 1.0 1
  315.2888 1.0 1
  317.3505 0.5 1
  317.6844 0.5 1
  321.2655 5.0 4
  322.2288 1.0 1
  323.1377 1.0 1
  324.9110 0.5 1
  325.3455 0.5 1
  337.1559 0.5 1
  337.7526 1.5 1
  338.5238 0.5 1
  339.2732 18.5 15
  340.2796 3.0 2
  341.1691 1.0 1
  341.8122 0.5 1
  342.8425 0.5 1
  347.2784 0.5 1
  351.3010 0.5 1
  368.6507 0.5 1
  379.5553 0.5 1
  387.3979 0.5 1
  407.5174 0.5 1
  424.6193 0.5 1
  429.6430 0.5 1
  440.5992 0.5 1
  441.1613 0.5 1
  452.2738 0.5 1
  493.4563 0.5 1
  498.2132 0.5 1
  503.4434 1.0 1
  504.4470 0.5 1
  511.9302 0.5 1
  512.4755 0.5 1
  520.2133 0.5 1
  521.4717 0.5 1
  522.4136 0.5 1
  524.6064 0.5 1
  525.4284 0.5 1
  528.3287 0.5 1
  529.4246 1.5 1
  545.6109 0.5 1
  547.4885 0.5 1
  548.5413 0.5 1
  549.4571 3.0 2
  550.5087 2.0 2
  551.5110 2.0 2
  552.4607 1.0 1
  553.7997 1.5 1
  555.5608 0.5 1
  561.3176 0.5 1
  565.7534 0.5 1
  567.3591 0.5 1
  567.7546 0.5 1
  568.8011 0.5 1
  569.1205 0.5 1
  569.5505 1.5 1
  570.1768 1.5 1
  571.3972 7.5 6
  572.3566 0.5 1
  574.8250 2.0 2
  575.5006 13.0 11
  575.6147 1.5 1
  575.9542 3.5 3
  576.4283 8.0 6
  576.6380 4.0 3
  576.8678 2.0 2
  577.0913 4.0 3
  577.2387 3.0 2
  577.4754 1231.5 999
  577.6795 5.0 4
  577.8211 10.0 8
  577.9678 5.0 4
  578.1481 2.0 2
  578.2768 1.5 1
  578.4875 574.0 466
  578.8793 11.5 9
  579.0023 3.0 2
  579.1752 4.0 3
  579.3669 4.0 3
  579.4979 82.0 67
  579.7912 5.5 4
  580.0871 2.0 2
  580.3757 4.0 3
  580.5333 11.0 9
  580.8366 5.0 4
  582.2750 1.5 1
  583.0891 1.5 1
  587.4023 1.0 1
  589.3333 3.0 2
  600.8572 1.5 1
  601.4610 1.5 1
  601.8155 2.0 2
  603.2725 3.5 3
  603.4900 665.5 540
  603.7257 6.5 5
  603.9046 5.5 4
  604.5022 342.0 277
  604.7952 3.5 3
  604.9438 3.5 3
  605.1046 7.5 6
  605.5100 50.5 41
  605.8518 4.5 4
  606.2181 3.5 3
  606.3226 2.0 2
  606.4934 5.5 4
  612.5232 15.5 13
  615.0616 1.0 1
  617.3502 5.5 4
  618.6410 3.0 2
  619.9178 0.5 1
  620.3311 0.5 1
  620.7580 2.0 2
  622.3864 1.0 1
  622.9877 0.5 1
  623.8232 1.0 1
  624.3917 1.0 1
  625.3954 1.5 1
  625.9713 0.5 1
  626.4938 0.5 1
  627.0837 1.5 1
  627.8078 1.0 1
  628.4721 1.0 1
  628.9486 0.5 1
  629.3717 1.0 1
  629.8755 1.0 1
  630.2652 1.0 1
  630.6954 0.5 1
  631.5563 1.0 1
  631.9465 0.5 1
  632.3773 0.5 1
  633.2123 0.5 1
  633.9806 0.5 1
  634.5379 1.5 1
  635.5993 0.5 1
  637.3823 0.5 1
  638.4731 1.5 1
  639.0865 0.5 1
  639.5266 1.0 1
  641.8689 1.5 1
  642.5020 0.5 1
  643.4863 1.0 1
  644.6617 0.5 1
  645.4368 1.0 1
  647.8739 0.5 1
  648.4055 0.5 1
  649.1373 1.5 1
  650.3155 1.0 1
  651.2307 0.5 1
  651.7090 0.5 1
  653.8704 0.5 1
  654.9249 0.5 1
  655.4046 1.0 1
  655.9804 0.5 1
  656.6800 0.5 1
  658.2176 0.5 1
  661.2568 0.5 1
  662.8824 0.5 1
  664.2477 0.5 1
  665.1451 0.5 1
  665.7113 0.5 1
  668.8231 0.5 1
  670.4025 0.5 1
  673.8727 0.5 1
  677.4634 0.5 1
  681.0915 0.5 1
  683.0072 0.5 1
  685.5655 1.5 1
  691.4990 0.5 1
  693.5560 0.5 1
  698.3585 0.5 1
  700.8934 0.5 1
  712.5505 0.5 1
  713.5513 0.5 1
  718.0922 0.5 1
  721.6691 0.5 1
  794.3205 0.5 1
  796.5100 0.5 1
  818.2649 0.5 1
  819.7972 0.5 1
  841.7214 3.5 3
  842.7669 2.0 2
  843.7309 1.5 1
  846.5638 0.5 1
  854.1517 0.5 1
  854.5587 0.5 1
  858.2563 0.5 1
  859.6983 4.5 4
  860.7346 4.0 3
  861.6667 2.5 2
  862.7484 0.5 1
  863.1729 0.5 1
  866.4638 0.5 1
  867.5674 0.5 1
  876.7700 1.5 1
  877.8166 1.0 1
  878.7465 2.5 2
  879.9277 0.5 1
  882.6298 0.5 1
  914.6326 0.5 1
  917.1765 0.5 1
  933.1033 0.5 1
  985.0135 0.5 1
  1013.9402 0.5 1
  1033.9163 0.5 1
//