ACCESSION: MSBNK-Chubu_Univ-UT000563
RECORD_TITLE: Triacylglycerol 17:0-18:1-18:1; 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$NAME: Triacylglycerol 17:0-18:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₆H₁₀₄O₆
CH$EXACT_MASS: 872.78329
CH$SMILES: C(CCCCCCCCC)CCCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(CCC=CCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C56H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h40-41,43-44,53H,4-39,42,45-52H2,1-3H3/b43-40-,44-41-
CH$LINK: INCHIKEY AODPJRSAPFUPKT-FCUXXRGKSA-N
SP$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 66.156670 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$FOCUSED_ION: BASE_PEAK 591.523010
MS$FOCUSED_ION: PRECURSOR_M/Z 890.8
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-0006-0000095000-d69db9667d40d0a5129f
PK$ANNOTATION: m/z num type mass error(ppm)
  327.2799 1 [{17:0}-OH]+ 327.28992 -30.6150583555927
  339.2532 1 [{18:1}-OH]+ 339.28992 -108.226026874015
  591.5068 1 [{17:0-18:1}-OH]+ 591.53524 -48.0782852430668
  591.8226 1 [{17:0-18:1}-OH]+ 591.53524 485.786780851672
  603.5050 1 [{18:1-18:1}-OH]+ 603.53524 -50.1047793001265
  890.7608 1 [M+NH4]+ 890.81767 -63.8402244535669
PK$NUM_PEAK: 239
PK$PEAK: m/z int. rel.int.
  219.1786 1.5 3
  221.1355 0.5 1
  223.1383 0.5 1
  233.2229 0.5 1
  236.2251 0.5 1
  237.1889 1.0 2
  238.8574 0.5 1
  239.2355 3.0 5
  240.2579 0.5 1
  245.1960 0.5 1
  247.2257 2.5 4
  248.1138 1.0 2
  251.1931 1.0 2
  253.2509 1.0 2
  254.2232 0.5 1
  261.2283 0.5 1
  262.2331 0.5 1
  263.2224 1.5 3
  264.2310 1.0 2
  265.2364 10.0 17
  266.2715 1.0 2
  267.2247 1.0 2
  268.0218 0.5 1
  268.3638 0.5 1
  270.2440 0.5 1
  275.2488 0.5 1
  279.2473 2.0 3
  280.2637 1.0 2
  281.5919 0.5 1
  282.3201 0.5 1
  285.2153 0.5 1
  289.2442 0.5 1
  292.8615 0.5 1
  293.2556 1.0 2
  296.3352 0.5 1
  297.2946 0.5 1
  298.3110 0.5 1
  299.2365 0.5 1
  308.2598 0.5 1
  311.2375 0.5 1
  311.6439 0.5 1
  312.2775 0.5 1
  313.2528 1.5 3
  314.2834 1.5 3
  315.2840 0.5 1
  316.2069 0.5 1
  319.2562 1.0 2
  320.6688 0.5 1
  321.2635 2.0 3
  322.2816 2.5 4
  325.3141 2.0 3
  327.2799 1.5 3
  328.2638 1.0 2
  329.1812 1.0 2
  330.2215 0.5 1
  335.2905 1.0 2
  336.1931 1.5 3
  337.2738 0.5 1
  338.0216 0.5 1
  339.2532 1.5 3
  339.8057 0.5 1
  340.2835 2.5 4
  340.6649 0.5 1
  341.3372 1.0 2
  342.2677 0.5 1
  342.7037 0.5 1
  353.2783 2.0 3
  354.3383 0.5 1
  355.2863 1.0 2
  356.2861 0.5 1
  367.3052 0.5 1
  426.4306 0.5 1
  437.3460 0.5 1
  440.9814 0.5 1
  448.4446 0.5 1
  471.3729 0.5 1
  487.6693 0.5 1
  493.3612 0.5 1
  501.5291 0.5 1
  510.4776 0.5 1
  515.4858 0.5 1
  517.4570 0.5 1
  518.4684 0.5 1
  526.9514 1.0 2
  529.4739 0.5 1
  535.3998 1.5 3
  543.5120 0.5 1
  545.4734 0.5 1
  545.7860 0.5 1
  547.5198 2.0 3
  548.4911 1.0 2
  549.4319 1.5 3
  550.4490 2.0 3
  556.8361 0.5 1
  557.3669 0.5 1
  558.7835 0.5 1
  559.7902 1.0 2
  561.1020 0.5 1
  561.9775 0.5 1
  562.5106 0.5 1
  563.4813 27.0 46
  564.4785 12.0 20
  565.4701 4.0 7
  566.6324 0.5 1
  568.2522 0.5 1
  572.0876 0.5 1
  572.9139 1.0 2
  573.4330 1.0 2
  575.4691 27.0 46
  576.4831 12.0 20
  577.4976 180.5 307
  578.5044 84.0 143
  579.5304 9.5 16
  581.4510 2.5 4
  582.5140 4.0 7
  583.4189 1.0 2
  583.9816 0.5 1
  584.4950 1.5 3
  584.9977 1.0 2
  585.6584 2.0 3
  587.8696 2.0 3
  589.4937 47.0 80
  589.6543 4.0 7
  590.2314 2.0 3
  590.4953 13.5 23
  590.6152 2.0 3
  590.9242 1.5 3
  591.5068 588.0 999
  591.8226 2.5 4
  591.9236 4.0 7
  592.0961 1.5 3
  592.3959 5.0 8
  592.5144 262.5 446
  592.9302 2.0 3
  593.0998 2.0 3
  593.5254 48.5 82
  593.6345 4.5 8
  593.7388 2.0 3
  593.9476 2.5 4
  594.4305 1.5 3
  594.5610 5.0 8
  595.5536 1.5 3
  596.0895 1.5 3
  597.5806 1.5 3
  603.5050 210.0 357
  603.9701 4.5 8
  604.5107 109.0 185
  605.5158 47.0 80
  606.5070 16.5 28
  607.5246 4.0 7
  610.9655 1.0 2
  612.2933 5.5 9
  613.3613 3.5 6
  617.5244 225.0 382
  617.6537 4.5 8
  617.8533 1.5 3
  618.5281 72.5 123
  619.5376 30.5 52
  620.5602 8.5 14
  621.0114 1.5 3
  624.7688 5.5 9
  625.8843 1.0 2
  626.3241 1.5 3
  626.8758 1.0 2
  628.7015 6.0 10
  630.4333 1.0 2
  630.9420 1.5 3
  631.5490 12.0 20
  632.5497 5.0 8
  634.7492 1.0 2
  635.3429 1.0 2
  636.0989 1.5 3
  636.8620 1.0 2
  637.5446 1.0 2
  640.5448 1.5 3
  641.8508 0.5 1
  642.2307 0.5 1
  644.3898 0.5 1
  644.8384 0.5 1
  645.6253 3.5 6
  646.5391 1.0 2
  647.0633 1.0 2
  647.6785 1.5 3
  649.2919 0.5 1
  650.6706 0.5 1
  651.6611 1.0 2
  651.9960 0.5 1
  653.5418 1.0 2
  654.8975 0.5 1
  655.3772 0.5 1
  656.3645 0.5 1
  656.6800 0.5 1
  657.4897 0.5 1
  659.2482 0.5 1
  659.8944 0.5 1
  661.7043 1.0 2
  663.9995 0.5 1
  664.3375 1.0 2
  665.2141 0.5 1
  665.8771 0.5 1
  667.5637 0.5 1
  669.4464 0.5 1
  673.1086 0.5 1
  673.6365 0.5 1
  677.9373 0.5 1
  683.9730 0.5 1
  684.3932 0.5 1
  688.6648 1.0 2
  689.9370 0.5 1
  693.0344 0.5 1
  694.9810 0.5 1
  700.5533 0.5 1
  708.4830 0.5 1
  719.5565 0.5 1
  730.2526 0.5 1
  745.8305 0.5 1
  757.6183 0.5 1
  761.6469 0.5 1
  764.9159 0.5 1
  767.6727 0.5 1
  799.4593 0.5 1
  815.6174 0.5 1
  849.3701 0.5 1
  855.7838 2.0 3
  856.7575 2.5 4
  857.6683 1.0 2
  870.1556 0.5 1
  872.9534 1.0 2
  873.7603 3.0 5
  874.7283 3.5 6
  875.8348 0.5 1
  876.4054 0.5 1
  877.5628 0.5 1
  887.9665 0.5 1
  890.7608 2.0 3
  891.8398 1.0 2
  892.8394 2.5 4
  984.1231 0.5 1
  1045.4655 0.5 1
//