ACCESSION: MSBNK-Chubu_Univ-UT000526
RECORD_TITLE: Triacylglycerol 16:0-18:0-18:1; 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$NAME: Triacylglycerol 16:0-18:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₅H₁₀₄O₆
CH$EXACT_MASS: 860.78329
CH$SMILES: C(COC(=O)CCC=CCCCCCCCCCCCCC)(COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C55H104O6/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/h39,42,52H,4-38,40-41,43-51H2,1-3H3/b42-39-
CH$LINK: INCHIKEY FBSFVQLIMBQJDP-RUUVMHMZSA-N
SP$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 67.921997 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 878.8
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-056r-0000095000-e46c45c1dc6e3de80536
PK$ANNOTATION: m/z num type mass error(ppm)
  313.2448 1 [{16:0}-OH]+ 313.27427 -94.07092385852
  339.2790 1 [{18:1}-OH]+ 339.28992 -32.1848642010901
  341.2887 1 [{18:0}-OH]+ 341.30557 -49.427848481884
  577.3067 1 [{16:0-18:1}-OH]+ 577.51959 -368.628188006602
  577.4812 1 [{16:0-18:1}-OH]+ 577.51959 -66.4739355422548
  579.4995 1 [{16:0-18:0}-OH]+ 579.53524 -61.6701065495733
  579.7304 1 [{16:0-18:0}-OH]+ 579.53524 336.752601964269
  605.2723 1 [{18:0-18:1}-OH]+ 605.55089 -460.060425309603
  605.5108 1 [{18:0-18:1}-OH]+ 605.55089 -66.2041798005842
  878.7909 1 [M+NH4]+ 878.81767 -30.4613811418424
PK$NUM_PEAK: 346
PK$PEAK: m/z int. rel.int.
  205.1614 0.5 1
  205.9060 0.5 1
  209.1143 0.5 1
  211.2176 0.5 1
  220.2923 0.5 1
  221.2151 2.0 1
  222.2116 0.5 1
  223.2663 0.5 1
  233.1984 0.5 1
  233.6483 0.5 1
  235.2140 0.5 1
  237.1806 1.0 1
  238.3530 1.0 1
  238.8326 0.5 1
  239.2267 24.5 18
  240.2261 6.0 4
  241.3754 1.0 1
  242.0705 0.5 1
  246.8504 0.5 1
  247.2259 6.5 5
  248.3135 1.5 1
  249.2706 5.0 4
  250.2479 1.0 1
  251.5921 0.5 1
  256.2569 2.0 1
  257.2456 0.5 1
  259.8973 0.5 1
  262.5453 0.5 1
  263.2224 0.5 1
  263.6396 0.5 1
  264.2920 0.5 1
  265.2451 22.5 16
  266.2284 7.5 5
  267.2540 13.0 9
  268.2629 2.0 1
  269.0291 2.5 2
  269.7778 0.5 1
  271.9013 0.5 1
  273.3954 0.5 1
  274.6983 0.5 1
  276.4405 0.5 1
  277.2244 0.5 1
  278.3622 1.0 1
  282.2661 1.5 1
  283.2475 1.0 1
  284.2756 1.0 1
  285.2515 0.5 1
  285.5681 0.5 1
  286.2833 0.5 1
  293.2694 2.0 1
  294.2834 0.5 1
  295.2302 0.5 1
  297.2807 1.0 1
  305.2589 0.5 1
  308.2222 0.5 1
  308.6266 0.5 1
  310.1177 1.5 1
  310.9920 1.5 1
  313.2448 13.0 9
  314.2676 1.5 1
  317.4315 1.0 1
  319.7490 0.5 1
  321.2497 4.5 3
  322.2816 1.0 1
  323.2628 0.5 1
  324.2744 0.5 1
  325.2393 0.5 1
  330.2701 0.5 1
  339.2790 6.5 5
  340.2866 3.5 3
  341.2887 11.0 8
  342.2937 4.0 3
  343.4922 1.0 1
  345.6340 0.5 1
  346.2614 0.5 1
  347.1686 0.5 1
  348.8167 0.5 1
  349.3469 0.5 1
  367.2026 1.0 1
  424.1781 0.5 1
  435.4558 0.5 1
  437.4020 0.5 1
  447.6400 0.5 1
  448.4560 0.5 1
  449.1025 0.5 1
  458.0995 0.5 1
  458.5008 0.5 1
  467.2552 0.5 1
  471.5705 0.5 1
  485.2484 0.5 1
  487.4210 0.5 1
  491.8163 0.5 1
  494.3368 0.5 1
  498.8349 0.5 1
  502.1648 0.5 1
  503.4254 0.5 1
  504.3388 1.5 1
  509.1236 0.5 1
  518.0783 0.5 1
  519.8896 1.0 1
  521.4106 1.0 1
  523.4837 2.5 2
  524.9989 0.5 1
  525.5020 0.5 1
  531.5025 1.0 1
  532.5090 0.5 1
  535.4337 2.5 2
  539.5623 0.5 1
  539.9478 0.5 1
  540.4083 0.5 1
  542.7258 0.5 1
  543.2872 0.5 1
  544.8733 0.5 1
  545.8360 0.5 1
  546.9457 1.5 1
  547.3726 2.0 1
  548.2153 0.5 1
  549.4763 18.0 13
  550.4440 5.0 4
  551.4820 125.0 91
  552.4845 38.0 28
  553.5029 4.5 3
  556.3056 1.0 1
  556.6467 0.5 1
  557.0846 1.5 1
  558.0244 1.0 1
  558.7076 0.5 1
  560.1217 4.5 3
  561.9648 0.5 1
  563.5015 2.0 1
  563.9465 1.0 1
  564.4807 0.5 1
  565.2314 1.5 1
  565.9445 0.5 1
  567.2635 1.0 1
  568.5331 0.5 1
  570.2792 3.0 2
  571.3810 2.5 2
  572.1388 1.0 1
  574.5875 1.5 1
  575.2514 3.5 3
  575.3578 1.5 1
  575.7335 2.0 1
  575.9172 5.5 4
  576.0804 6.0 4
  576.3720 7.5 5
  576.5014 1.5 1
  576.6989 11.0 8
  576.8328 4.5 3
  577.0012 8.0 6
  577.1482 10.0 7
  577.3067 4.0 3
  577.4812 1306.0 952
  577.8763 14.0 10
  578.0352 12.5 9
  578.2165 9.5 7
  578.4954 575.5 420
  578.6631 6.0 4
  578.8112 3.0 2
  578.9337 4.0 3
  579.0452 6.0 4
  579.2191 12.5 9
  579.4995 1116.0 814
  579.7304 3.0 2
  579.8554 8.5 6
  580.0200 8.5 6
  580.2296 5.5 4
  580.5137 495.0 361
  580.7540 10.0 7
  580.9147 10.0 7
  581.1175 11.0 8
  581.2677 5.5 4
  581.3903 4.0 3
  581.5218 55.0 40
  581.7686 12.5 9
  581.9721 4.5 3
  582.1180 6.5 5
  582.2362 1.5 1
  582.3525 2.5 2
  583.0892 5.0 4
  583.2328 4.5 3
  583.5159 2.0 1
  584.0074 1.5 1
  584.1336 2.0 1
  584.5058 2.0 1
  584.7582 1.5 1
  591.4580 1.5 1
  592.5262 2.0 1
  598.9688 1.0 1
  601.5792 1.5 1
  602.1440 1.5 1
  602.4693 2.0 1
  603.0114 3.5 3
  603.2744 1.5 1
  603.4059 1.5 1
  603.5296 2.5 2
  603.7348 3.0 2
  604.0111 1.5 1
  604.1788 2.0 1
  604.3795 4.0 3
  604.5454 5.0 4
  604.6790 2.0 1
  604.8091 4.0 3
  605.0116 2.0 1
  605.2723 2.5 2
  605.5108 1370.0 999
  605.8742 15.5 11
  606.0203 8.0 6
  606.1479 6.0 4
  606.5253 661.0 482
  606.8356 10.0 7
  607.0127 12.0 9
  607.2392 2.5 2
  607.3711 2.0 1
  607.5379 141.0 103
  607.7439 4.0 3
  607.8594 3.0 2
  607.9782 2.5 2
  608.1735 7.0 5
  608.3031 5.0 4
  608.4074 2.0 1
  608.5738 10.5 8
  608.8235 2.0 1
  608.9292 4.0 3
  609.1141 1.5 1
  609.3917 1.5 1
  609.6410 7.0 5
  609.7750 1.5 1
  610.9522 2.0 1
  611.7466 1.5 1
  616.5199 2.0 1
  620.3715 9.0 7
  624.9939 2.0 1
  627.3359 12.5 9
  630.0786 16.5 12
  632.5659 0.5 1
  633.1248 1.0 1
  633.5781 7.0 5
  634.6143 2.0 1
  636.6390 1.0 1
  637.8194 1.5 1
  638.7212 1.5 1
  640.2712 7.5 5
  642.8327 7.0 5
  644.0908 0.5 1
  644.8181 1.0 1
  645.4232 1.0 1
  646.1851 0.5 1
  646.9407 2.0 1
  648.0782 0.5 1
  648.5009 0.5 1
  649.7104 3.0 2
  650.8755 0.5 1
  651.3400 0.5 1
  651.6953 0.5 1
  652.0712 1.0 1
  653.1381 1.0 1
  654.3633 1.0 1
  654.9935 1.0 1
  655.4868 1.0 1
  655.9941 0.5 1
  656.3508 0.5 1
  656.9339 1.0 1
  657.8834 1.5 1
  659.3536 1.5 1
  660.3759 0.5 1
  660.9952 0.5 1
  661.4771 1.5 1
  662.6412 2.0 1
  663.2340 1.0 1
  664.3306 0.5 1
  664.6481 0.5 1
  665.3522 0.5 1
  665.8218 1.0 1
  666.7202 0.5 1
  668.2002 0.5 1
  668.9478 0.5 1
  669.4048 0.5 1
  671.1028 2.0 1
  671.9075 2.0 1
  672.3725 0.5 1
  672.7614 0.5 1
  673.1224 0.5 1
  673.8867 1.5 1
  675.0686 0.5 1
  675.6112 0.5 1
  678.6973 1.0 1
  681.3501 1.0 1
  682.2798 0.5 1
  683.7140 1.0 1
  684.3371 1.0 1
  685.9207 0.5 1
  687.7870 0.5 1
  689.3886 0.5 1
  690.1902 1.0 1
  691.1399 1.0 1
  692.2946 1.0 1
  693.5842 0.5 1
  694.6845 0.5 1
  696.2942 0.5 1
  700.1423 0.5 1
  700.4965 0.5 1
  703.5749 1.0 1
  704.1858 0.5 1
  707.3149 0.5 1
  708.6826 0.5 1
  713.6085 0.5 1
  717.2604 0.5 1
  719.9155 0.5 1
  724.5776 0.5 1
  728.8499 0.5 1
  746.1669 0.5 1
  751.8523 0.5 1
  757.8835 0.5 1
  760.7310 0.5 1
  773.9456 0.5 1
  786.7334 0.5 1
  787.0338 0.5 1
  843.7278 2.5 2
  844.7888 1.5 1
  845.6605 0.5 1
  848.4341 0.5 1
  851.3687 0.5 1
  861.7264 2.0 1
  862.8270 1.0 1
  863.7551 0.5 1
  873.0957 0.5 1
  876.7541 0.5 1
  877.7135 1.0 1
  878.7909 5.0 4
  879.8007 1.5 1
  880.7411 2.5 2
  883.7277 0.5 1
  887.4880 0.5 1
  897.0038 0.5 1
  898.5920 0.5 1
  913.1759 0.5 1
  927.7628 0.5 1
  940.1164 0.5 1
  953.1301 0.5 1
  955.8596 0.5 1
  970.7320 0.5 1
  1000.8723 0.5 1
  1018.9244 0.5 1
  1025.9265 0.5 1
  1046.2445 0.5 1
//