ACCESSION: MSBNK-Chubu_Univ-UT000536
RECORD_TITLE: Triacylglycerol 16:1-18:1-18:1; 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$NAME: Triacylglycerol 16:1-18:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₅H₁₀₀O₆
CH$EXACT_MASS: 856.75199
CH$SMILES: O=C(OC(COC(CCC=CCCCCCCCCCCC)=O)COC(CCC=CCCCCCCCCCCCCC)=O)CCC=CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C55H100O6/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/h38-43,52H,4-37,44-51H2,1-3H3/b41-38-,42-39-,43-40-
CH$LINK: INCHIKEY ZSSDNNYGRLHTQX-BNKWPBLOSA-N
SP$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 62.084999 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$FOCUSED_ION: BASE_PEAK 577.465942
MS$FOCUSED_ION: PRECURSOR_M/Z 874.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-0fb9-0000095000-8f9a7583ce6eebe5b52c
PK$ANNOTATION: m/z num type mass error(ppm)
  311.2375 1 [{16:1}-OH]+ 311.25862 -67.8535424978632
  339.2721 1 [{18:1}-OH]+ 339.28992 -52.5214542181859
  575.2422 1 [{16:1-18:1}-OH]+ 575.50394 -454.80140413968
  575.4624 1 [{16:1-18:1}-OH]+ 575.50394 -72.1802182621736
  575.6790 1 [{16:1-18:1}-OH]+ 575.50394 304.185580380267
  603.2863 1 [{18:1-18:1}-OH]+ 603.53524 -412.469701023691
  603.5020 1 [{18:1-18:1}-OH]+ 603.53524 -55.0754915323447
  874.6786 1 [M+NH4]+ 874.78637 -123.195792362509
PK$NUM_PEAK: 380
PK$PEAK: m/z int. rel.int.
  203.1445 1.5 2
  204.1734 0.5 1
  207.1601 0.5 1
  208.1631 0.5 1
  209.1375 0.5 1
  213.1752 0.5 1
  215.1771 1.0 1
  217.1489 0.5 1
  221.1793 1.0 1
  227.2923 1.0 1
  235.2222 0.5 1
  237.1889 0.5 1
  237.7169 1.0 1
  238.4356 0.5 1
  239.2217 11.0 15
  239.7520 0.5 1
  240.2164 1.0 1
  241.1828 1.5 2
  243.1254 1.0 1
  244.3081 0.5 1
  244.7100 0.5 1
  245.2094 10.0 13
  246.2073 2.0 3
  247.2249 2.0 3
  247.6671 0.5 1
  248.1982 1.0 1
  249.2030 1.5 2
  250.0912 1.5 2
  252.1912 1.0 1
  256.2333 0.5 1
  257.2027 0.5 1
  258.2169 1.0 1
  260.7440 0.5 1
  261.1980 1.0 1
  262.5367 1.0 1
  263.2150 32.0 42
  264.2050 3.5 5
  265.2285 13.0 17
  266.2082 2.0 3
  267.3123 0.5 1
  267.7239 0.5 1
  268.1095 0.5 1
  268.8113 1.0 1
  270.1912 0.5 1
  270.9663 0.5 1
  272.6906 1.5 2
  273.2449 0.5 1
  275.2488 0.5 1
  279.2338 1.0 1
  280.6223 0.5 1
  282.2032 0.5 1
  283.2565 1.0 1
  284.2711 1.0 1
  287.2534 0.5 1
  287.9981 0.5 1
  294.6877 0.5 1
  297.2392 0.5 1
  298.6625 0.5 1
  301.2620 1.5 2
  303.2323 1.0 1
  307.2266 0.5 1
  308.1282 0.5 1
  311.2375 1.0 1
  313.2472 13.5 18
  314.2613 3.0 4
  314.7566 1.0 1
  315.2745 1.0 1
  316.5355 2.0 3
  317.6367 0.5 1
  317.9517 0.5 1
  318.3432 1.0 1
  319.2445 16.0 21
  320.2663 2.0 3
  321.2252 1.0 1
  322.0414 0.5 1
  323.2628 1.0 1
  324.2744 1.0 1
  326.7473 0.5 1
  327.0669 0.5 1
  333.2885 1.0 1
  334.0171 0.5 1
  335.2414 1.0 1
  337.2574 7.5 10
  338.2513 3.0 4
  339.2721 13.0 17
  340.2796 2.0 3
  341.2976 1.0 1
  341.6340 0.5 1
  342.2281 0.5 1
  346.8793 0.5 1
  347.5378 0.5 1
  348.3168 0.5 1
  354.2274 0.5 1
  355.2863 0.5 1
  359.2839 0.5 1
  363.2223 0.5 1
  365.2353 1.0 1
  367.5515 0.5 1
  368.2395 0.5 1
  375.2127 1.0 1
  376.3389 0.5 1
  378.0234 0.5 1
  379.2997 1.0 1
  380.2336 0.5 1
  381.1634 0.5 1
  389.3499 0.5 1
  390.6928 0.5 1
  391.2116 1.0 1
  393.2900 0.5 1
  399.3549 0.5 1
  401.3851 1.0 1
  405.2831 0.5 1
  407.2472 0.5 1
  408.2744 0.5 1
  409.4490 1.0 1
  415.3476 0.5 1
  419.2852 0.5 1
  420.8544 0.5 1
  421.2609 0.5 1
  427.2714 1.0 1
  429.3823 1.0 1
  431.3316 0.5 1
  433.3466 0.5 1
  435.3887 0.5 1
  437.4020 0.5 1
  439.3414 0.5 1
  443.4133 0.5 1
  448.3766 0.5 1
  451.3519 1.5 2
  458.6268 0.5 1
  463.2709 0.5 1
  465.4245 1.5 2
  466.6999 0.5 1
  467.4404 0.5 1
  472.1288 0.5 1
  474.2368 0.5 1
  474.8317 0.5 1
  475.2985 1.0 1
  477.3550 0.5 1
  478.4202 0.5 1
  479.4279 1.5 2
  485.4431 1.0 1
  485.9091 0.5 1
  486.8184 0.5 1
  489.3675 1.0 1
  491.3415 0.5 1
  492.3390 0.5 1
  493.4087 0.5 1
  494.3011 0.5 1
  496.2552 0.5 1
  501.4572 1.0 1
  502.4228 2.0 3
  503.4374 1.0 1
  505.4215 0.5 1
  517.3718 0.5 1
  519.0538 0.5 1
  520.4330 2.0 3
  524.4899 1.0 1
  526.7424 1.0 1
  527.4184 2.0 3
  528.4457 2.0 3
  532.4101 0.5 1
  533.4484 0.5 1
  535.4474 1.0 1
  539.7613 0.5 1
  545.4191 3.0 4
  546.4554 1.0 1
  547.3882 1.0 1
  548.8047 0.5 1
  549.3755 1.0 1
  550.5118 0.5 1
  550.8134 0.5 1
  552.1085 0.5 1
  554.2870 0.5 1
  558.5810 0.5 1
  559.6191 0.5 1
  562.4979 0.5 1
  563.3998 1.0 1
  563.8447 0.5 1
  564.4425 1.0 1
  565.2823 1.0 1
  568.7884 0.5 1
  569.4430 2.0 3
  570.1107 1.0 1
  573.4493 15.0 20
  574.1641 1.5 2
  574.3931 3.5 5
  574.5072 2.0 3
  574.6340 4.0 5
  574.9662 2.0 3
  575.2422 2.0 3
  575.4624 593.0 785
  575.6790 2.5 3
  575.8588 7.0 9
  576.1462 5.5 7
  576.3085 2.0 3
  576.4732 317.5 420
  576.6232 9.5 13
  576.7861 7.0 9
  576.9544 6.5 9
  577.0727 7.0 9
  577.2601 2.0 3
  577.4787 603.5 799
  577.8147 9.5 13
  577.9421 5.5 7
  578.2639 2.0 3
  578.4882 305.0 404
  578.7694 6.0 8
  579.3116 3.0 4
  579.5047 49.5 65
  579.7092 5.5 7
  579.9116 4.5 6
  580.1323 3.5 5
  580.2999 2.0 3
  580.5063 1.5 2
  580.6740 1.5 2
  582.0683 1.5 2
  586.0646 6.5 9
  587.7074 9.0 12
  588.5448 1.0 1
  589.9398 3.0 4
  591.9269 1.0 1
  592.8608 3.0 4
  594.2608 1.0 1
  594.7047 1.0 1
  598.7722 1.5 2
  600.0207 2.0 3
  600.1486 2.0 3
  600.4189 2.5 3
  600.6078 3.5 5
  600.7653 1.5 2
  601.4762 755.0 999
  601.6097 14.0 19
  601.8156 2.0 3
  601.9693 5.0 7
  602.1440 2.0 3
  602.4850 296.0 392
  602.7130 5.0 7
  602.8142 1.5 2
  603.1035 2.0 3
  603.2863 5.0 7
  603.5020 82.0 109
  603.8992 2.0 3
  604.0966 2.0 3
  604.5093 7.0 9
  605.2124 2.0 3
  605.3751 2.5 3
  610.3040 3.0 4
  612.7005 2.0 3
  614.6501 0.5 1
  615.2177 2.0 3
  616.1333 1.5 2
  618.5189 1.0 1
  620.3312 1.5 2
  620.7579 2.0 3
  621.5652 1.0 1
  622.4399 2.0 3
  623.6961 1.0 1
  624.2043 0.5 1
  625.0152 2.5 3
  626.0115 1.0 1
  626.5876 0.5 1
  627.3384 1.0 1
  628.3849 0.5 1
  628.7742 0.5 1
  629.0964 0.5 1
  629.5060 2.0 3
  630.2921 0.5 1
  630.7224 0.5 1
  631.1527 0.5 1
  631.5293 0.5 1
  632.3773 2.5 3
  633.5196 2.5 3
  634.4794 0.5 1
  634.8436 0.5 1
  635.5656 2.0 3
  636.0583 0.5 1
  636.7201 0.5 1
  637.0714 0.5 1
  637.5715 1.5 2
  638.4845 1.0 1
  639.3641 1.0 1
  640.6712 0.5 1
  641.5252 1.0 1
  643.0314 0.5 1
  643.6017 0.5 1
  644.9404 1.0 1
  645.6272 2.0 3
  646.6116 1.5 2
  647.5196 1.0 1
  647.8466 0.5 1
  648.3510 0.5 1
  649.0601 0.5 1
  650.3429 0.5 1
  651.3809 0.5 1
  652.0097 0.5 1
  652.7481 0.5 1
  653.2818 0.5 1
  654.3771 0.5 1
  654.7468 0.5 1
  656.3576 1.0 1
  657.6132 0.5 1
  658.2931 1.0 1
  659.9494 0.5 1
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  661.5252 1.0 1
  662.5791 0.5 1
  663.5718 0.5 1
  664.0408 0.5 1
  668.5601 1.0 1
  669.4187 1.5 2
  670.5689 0.5 1
  672.2060 0.5 1
  672.8724 0.5 1
  673.5392 0.5 1
  674.0673 0.5 1
  674.4011 0.5 1
  675.2772 0.5 1
  676.1959 0.5 1
  677.3658 0.5 1
  678.5090 1.0 1
  679.1925 0.5 1
  680.5606 0.5 1
  684.3371 0.5 1
  686.9307 0.5 1
  688.6298 0.5 1
  689.8104 0.5 1
  694.5010 0.5 1
  695.0656 0.5 1
  701.6732 0.5 1
  706.8452 0.5 1
  709.7948 0.5 1
  716.7585 0.5 1
  731.6349 1.0 1
  733.4971 0.5 1
  745.6990 1.5 2
  746.5911 0.5 1
  747.9815 0.5 1
  751.6468 0.5 1
  755.5711 0.5 1
  759.6829 0.5 1
  760.5685 0.5 1
  768.7114 0.5 1
  773.6875 1.5 2
  786.8085 0.5 1
  794.0037 0.5 1
  798.8539 0.5 1
  830.5015 0.5 1
  838.3274 0.5 1
  839.7076 5.0 7
  840.6854 2.5 3
  841.2754 0.5 1
  841.7813 3.5 5
  851.8531 0.5 1
  852.1812 0.5 1
  853.8389 0.5 1
  855.7017 0.5 1
  856.4535 0.5 1
  856.7826 0.5 1
  857.7269 8.5 11
  858.7055 12.0 16
  859.7420 3.0 4
  860.7051 0.5 1
  862.0251 1.5 2
  866.0068 0.5 1
  867.5674 0.5 1
  868.8610 0.5 1
  869.6503 0.5 1
  872.5896 0.5 1
  874.6786 1.5 2
  875.7517 2.0 3
  876.2944 0.5 1
  876.8334 1.0 1
  883.4412 0.5 1
  917.5982 0.5 1
  919.1234 0.5 1
  930.8640 0.5 1
  933.5613 0.5 1
  999.6700 0.5 1
  1012.5086 0.5 1
//