ACCESSION: MSBNK-Chubu_Univ-UT000528
RECORD_TITLE: Triacylglycerol 18:1-18:1-18:2; 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$NAME: Triacylglycerol 18:1-18:1-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₇H₁₀₂O₆
CH$EXACT_MASS: 882.76764
CH$SMILES: C(CCCC)CCCCCC=CCC=CCCC(=O)OCC(OC(=O)CCC=CCCCCCCCCCCCCC)COC(CCC=CCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C57H102O6/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/h31,34,40-45,54H,4-30,32-33,35-39,46-53H2,1-3H3/b34-31-,43-40-,44-41-,45-42-
CH$LINK: INCHIKEY DWSYDIFXHASAJD-HIWPVBICSA-N
SP$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 61.971333 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$FOCUSED_ION: BASE_PEAK 601.500366
MS$FOCUSED_ION: PRECURSOR_M/Z 900.8
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-0udi-0000019000-e28915b53f7804dbdb71
PK$ANNOTATION: m/z num type mass error(ppm)
  337.2738 1 [{18:2}-OH]+ 337.27427 -1.39352462317115
  339.2708 1 [{18:1}-OH]+ 339.28992 -56.3529856707405
  601.5005 1 [{18:1-18:2}-OH]+ 601.51959 -31.7362897524345
  603.5138 1 [{18:1-18:1}-OH]+ 603.53524 -35.524023419242
  603.8269 1 [{18:1-18:1}-OH]+ 603.53524 483.252643209333
  900.7561 1 [M+NH4]+ 900.80202 -50.9767951009077
PK$NUM_PEAK: 239
PK$PEAK: m/z int. rel.int.
  201.1173 0.5 3
  207.1216 0.5 3
  217.1805 0.5 3
  227.4538 0.5 3
  230.4349 0.5 3
  231.1996 0.5 3
  231.7861 0.5 3
  235.1483 0.5 3
  237.1971 0.5 3
  239.2355 1.5 8
  241.1633 0.5 3
  244.2161 0.5 3
  245.2086 4.0 22
  245.5986 0.5 3
  246.2059 1.5 8
  247.2123 0.5 3
  248.2207 1.5 8
  249.2030 0.5 3
  252.1870 0.5 3
  261.2751 2.5 14
  263.2157 4.5 25
  263.8569 0.5 3
  264.2224 2.0 11
  265.2080 3.5 19
  266.1518 3.5 19
  267.3298 1.5 8
  268.2322 0.5 3
  269.8481 0.5 3
  273.2449 0.5 3
  274.8404 0.5 3
  279.2831 1.0 5
  284.3028 0.5 3
  285.2424 0.5 3
  286.2470 0.5 3
  287.0629 0.5 3
  288.0798 0.5 3
  289.2503 3.0 16
  290.2285 0.5 3
  291.3150 0.5 3
  292.5592 0.5 3
  295.1934 0.5 3
  306.8982 0.5 3
  308.2692 0.5 3
  311.2470 0.5 3
  316.5688 0.5 3
  318.8784 0.5 3
  319.2514 2.0 11
  320.3908 0.5 3
  321.2539 1.0 5
  328.8510 0.5 3
  329.2880 0.5 3
  334.5849 0.5 3
  336.2422 0.5 3
  336.6939 0.5 3
  337.2738 2.0 11
  338.2578 1.0 5
  339.2708 7.0 38
  340.1357 3.5 19
  340.7439 0.5 3
  341.2976 1.0 5
  345.2707 2.0 11
  347.2484 1.5 8
  349.2768 0.5 3
  350.2280 0.5 3
  351.2609 0.5 3
  351.5921 0.5 3
  352.1345 0.5 3
  355.3317 1.0 5
  361.2453 0.5 3
  363.4263 0.5 3
  365.3607 2.0 11
  367.3360 1.0 5
  371.2561 0.5 3
  376.4012 0.5 3
  379.2632 0.5 3
  382.3455 0.5 3
  390.7881 0.5 3
  391.2751 0.5 3
  392.2395 0.5 3
  393.2794 0.5 3
  410.8423 0.5 3
  413.3422 0.5 3
  419.3400 0.5 3
  420.3493 0.5 3
  433.3968 1.0 5
  443.4133 0.5 3
  445.4451 0.5 3
  449.4089 0.5 3
  453.4018 0.5 3
  455.4105 0.5 3
  465.3475 0.5 3
  470.4434 0.5 3
  475.3335 0.5 3
  477.3317 0.5 3
  478.3460 1.5 8
  480.4248 0.5 3
  503.4374 0.5 3
  509.4861 1.0 5
  521.4595 0.5 3
  523.4543 0.5 3
  526.3124 0.5 3
  527.4750 2.5 14
  528.5010 0.5 3
  530.4106 0.5 3
  534.4258 1.0 5
  536.1848 0.5 3
  536.8172 0.5 3
  543.3808 1.0 5
  544.4235 0.5 3
  545.4671 1.0 5
  547.4759 0.5 3
  549.4195 1.0 5
  552.5425 1.0 5
  553.4629 2.5 14
  554.4508 1.0 5
  558.3660 0.5 3
  559.4545 1.0 5
  561.4826 0.5 3
  562.4218 0.5 3
  563.4507 0.5 3
  571.4987 1.0 5
  572.5102 0.5 3
  573.4875 2.0 11
  574.4677 1.5 8
  575.4862 11.5 63
  576.4920 5.5 30
  577.5067 12.0 66
  578.4957 1.0 5
  579.5263 1.5 8
  580.5644 1.0 5
  587.4413 1.0 5
  588.5579 0.5 3
  589.4674 1.0 5
  591.5101 0.5 3
  592.0441 0.5 3
  593.5302 0.5 3
  596.7955 0.5 3
  597.2883 1.5 8
  597.9078 1.0 5
  598.4448 0.5 3
  599.4653 12.5 69
  600.2930 1.5 8
  600.4012 2.0 11
  600.5116 3.0 16
  601.5005 182.0 999
  602.5001 80.0 439
  602.6301 1.5 8
  603.5138 166.0 911
  603.8269 1.5 8
  603.9847 1.5 8
  604.5264 66.0 362
  604.6461 2.0 11
  605.5318 10.0 55
  608.2556 1.5 8
  610.0554 5.0 27
  611.8090 3.5 19
  612.5811 1.0 5
  613.2207 2.0 11
  613.9336 0.5 3
  614.3979 1.5 8
  615.0218 0.5 3
  615.5530 1.0 5
  616.0381 1.0 5
  616.6362 2.0 11
  617.6537 1.0 5
  618.5411 1.5 8
  619.4114 0.5 3
  620.4911 1.0 5
  621.1048 0.5 3
  621.4651 0.5 3
  621.7855 0.5 3
  622.1326 0.5 3
  622.8942 0.5 3
  623.2550 0.5 3
  624.4184 1.5 8
  625.3017 1.0 5
  626.5609 0.5 3
  627.3921 1.5 8
  627.5199 15.0 82
  628.5191 9.0 49
  629.5127 6.0 33
  630.5475 2.0 11
  630.9240 0.5 3
  631.3500 1.5 8
  631.7042 0.5 3
  632.0407 0.5 3
  633.3201 0.5 3
  635.4913 0.5 3
  637.3823 0.5 3
  638.3965 0.5 3
  640.9693 0.5 3
  641.6338 0.5 3
  642.2307 0.5 3
  642.9227 0.5 3
  643.4659 0.5 3
  647.5332 0.5 3
  649.7013 0.5 3
  650.7047 1.0 5
  657.5241 1.0 5
  659.2895 0.5 3
  662.5791 0.5 3
  666.2363 0.5 3
  671.4843 0.5 3
  673.1919 1.0 5
  673.8450 0.5 3
  674.9990 0.5 3
  678.0349 0.5 3
  678.5229 0.5 3
  681.8603 0.5 3
  687.5904 1.0 5
  689.6135 0.5 3
  690.4856 0.5 3
  694.0919 0.5 3
  708.4117 0.5 3
  710.3654 0.5 3
  715.5693 0.5 3
  727.6072 0.5 3
  730.7302 0.5 3
  772.7321 1.0 5
  785.6375 0.5 3
  786.6732 0.5 3
  800.6557 0.5 3
  865.7074 2.0 11
  866.7436 2.0 11
  867.7251 0.5 3
  883.8207 6.5 36
  884.7626 6.0 33
  885.7290 3.0 16
  886.3081 0.5 3
  886.7385 0.5 3
  890.5691 0.5 3
  896.6191 0.5 3
  899.5955 1.0 5
  900.7561 2.0 11
  901.8263 1.5 8
  902.4321 0.5 3
  902.8663 0.5 3
  920.5362 0.5 3
  953.4938 0.5 3
//