ACCESSION: MSBNK-Chubu_Univ-UT000541
RECORD_TITLE: Triacylglycerol 16:1-18:2-18:2; 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$NAME: Triacylglycerol 16:1-18:2-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₅H₉₆O₆
CH$EXACT_MASS: 852.72069
CH$SMILES: C(CC(OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COC(CCC=CCC=CCCCCCCCCCC)=O)=O)C=CCCCCCCCCCCC
CH$IUPAC: InChI=1S/C55H96O6/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/h30-31,33-34,38-43,52H,4-29,32,35-37,44-51H2,1-3H3/b33-30-,34-31-,41-38-,42-39-,43-40-
CH$LINK: INCHIKEY BNOFKGXXHHZEMK-VJZQUVOGSA-N
SP$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 58.890835 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$FOCUSED_ION: BASE_PEAK 575.460510
MS$FOCUSED_ION: PRECURSOR_M/Z 870.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-004i-0000091000-826a8a4a94880a18cca5
PK$ANNOTATION: m/z num type mass error(ppm)
  311.2439 1 [{16:1}-OH]+ 311.25862 -47.2918629531004
  337.2476 1 [{18:2}-OH]+ 337.27427 -79.0751099988273
  573.4487 1 [{16:1-18:2}-OH]+ 573.48829 -69.0336676272424
  599.3226 1 [{18:2-18:2}-OH]+ 599.50394 -302.48341653931
  599.4725 1 [{18:2-18:2}-OH]+ 599.50394 -52.4433584205886
  599.6241 1 [{18:2-18:2}-OH]+ 599.50394 200.432377475376
PK$NUM_PEAK: 293
PK$PEAK: m/z int. rel.int.
  207.2063 0.5 1
  215.1496 1.0 3
  217.1726 1.0 3
  219.2130 1.0 3
  221.1474 1.0 3
  223.1543 0.5 1
  229.2012 0.5 1
  233.1657 0.5 1
  234.2543 0.5 1
  235.1771 3.0 8
  237.2136 1.5 4
  239.2217 2.5 6
  243.2005 2.0 5
  244.1784 1.0 3
  245.2072 3.0 8
  246.1401 2.0 5
  247.2333 1.0 3
  249.2325 1.0 3
  252.8762 0.5 1
  254.2488 0.5 1
  256.2547 1.0 3
  261.1937 1.0 3
  262.3285 0.5 1
  262.7015 0.5 1
  263.2278 9.0 23
  264.1876 1.5 4
  265.2068 1.0 3
  266.2323 1.0 3
  268.6620 1.0 3
  271.2043 0.5 1
  275.3110 1.0 3
  277.2600 0.5 1
  279.2428 0.5 1
  280.2816 0.5 1
  284.1944 0.5 1
  286.2470 0.5 1
  287.2625 0.5 1
  289.1896 0.5 1
  299.1716 0.5 1
  301.2264 1.0 3
  304.8381 0.5 1
  311.2439 3.0 8
  312.2301 0.5 1
  312.8076 0.5 1
  313.2717 6.5 17
  313.7078 0.5 1
  314.2438 1.0 3
  314.6284 0.5 1
  315.4456 0.5 1
  316.1593 1.0 3
  317.2296 3.0 8
  317.9517 1.0 3
  319.2609 3.5 9
  319.7203 0.5 1
  320.4867 0.5 1
  322.0510 0.5 1
  325.2103 0.5 1
  329.2394 0.5 1
  331.2926 1.5 4
  332.5509 0.5 1
  333.6943 0.5 1
  335.2341 2.0 5
  337.2476 6.0 15
  338.3333 1.5 4
  338.8982 0.5 1
  339.2630 2.5 6
  341.7726 0.5 1
  342.8227 0.5 1
  344.7884 1.0 3
  345.3055 0.5 1
  347.4779 0.5 1
  348.8566 0.5 1
  353.2506 0.5 1
  359.2991 1.0 3
  361.3573 1.0 3
  363.2325 0.5 1
  364.2332 0.5 1
  365.2353 0.5 1
  367.2949 0.5 1
  369.3089 0.5 1
  371.3181 0.5 1
  373.2809 0.5 1
  374.9379 0.5 1
  381.8536 0.5 1
  385.2826 0.5 1
  387.3136 1.0 3
  391.2857 0.5 1
  393.2900 0.5 1
  394.2675 0.5 1
  399.3336 0.5 1
  401.3369 0.5 1
  403.2699 0.5 1
  412.1131 0.5 1
  413.0484 0.5 1
  415.3149 0.5 1
  417.3797 1.0 3
  421.3378 0.5 1
  423.3570 1.0 3
  424.4428 0.5 1
  427.3931 0.5 1
  427.7253 0.5 1
  428.3566 0.5 1
  429.2769 0.5 1
  431.2426 1.0 3
  441.3975 0.5 1
  443.3795 0.5 1
  445.3208 1.0 3
  447.3229 0.5 1
  451.3519 0.5 1
  455.3305 0.5 1
  457.3893 0.5 1
  461.3426 1.0 3
  465.3706 1.0 3
  473.3336 1.0 3
  475.3568 1.0 3
  489.3852 0.5 1
  493.3492 0.5 1
  499.4449 0.5 1
  501.4012 3.0 8
  502.4288 0.5 1
  503.3653 0.5 1
  507.4297 1.5 4
  508.4594 0.5 1
  517.3920 1.5 4
  525.4223 2.0 5
  526.4475 0.5 1
  527.4431 0.5 1
  528.4518 0.5 1
  531.3729 0.5 1
  533.4359 1.0 3
  535.4536 0.5 1
  536.4328 0.5 1
  541.3920 0.5 1
  543.4401 2.0 5
  544.4484 0.5 1
  545.4608 1.0 3
  546.1237 0.5 1
  547.4572 2.0 5
  548.4410 0.5 1
  549.4446 1.0 3
  551.5046 0.5 1
  552.5992 0.5 1
  557.8600 0.5 1
  559.4165 1.5 4
  561.3969 2.0 5
  563.4507 0.5 1
  566.1929 1.0 3
  568.8011 0.5 1
  569.6442 0.5 1
  570.0980 1.0 3
  571.3962 0.5 1
  571.8523 4.0 10
  573.4487 90.5 232
  573.8786 2.0 5
  574.4479 8.0 21
  574.9084 1.5 4
  575.1138 1.5 4
  575.4684 389.0 999
  575.8386 3.5 9
  575.9615 1.5 4
  576.4787 41.0 105
  576.6299 3.0 8
  576.9385 1.5 4
  577.4838 9.0 23
  581.1205 2.5 6
  582.0780 2.0 5
  583.1280 0.5 1
  583.7057 1.5 4
  584.4831 2.0 5
  585.1143 1.0 3
  586.3582 1.0 3
  587.5529 2.5 6
  588.1942 0.5 1
  588.5967 0.5 1
  588.9995 0.5 1
  589.5195 1.0 3
  590.1435 1.0 3
  590.8164 3.5 9
  591.5035 1.0 3
  593.0215 1.0 3
  593.5953 0.5 1
  594.1825 0.5 1
  595.1519 2.0 5
  595.9066 1.0 3
  599.3226 2.0 5
  599.4725 213.0 547
  599.6241 1.5 4
  600.1880 1.5 4
  600.4677 19.0 49
  601.4875 58.0 149
  602.5054 8.0 21
  603.4865 4.0 10
  605.1075 3.5 9
  606.1710 2.5 6
  607.1468 1.0 3
  609.2375 1.5 4
  610.0394 0.5 1
  610.6678 3.0 8
  611.6009 0.5 1
  612.3161 1.0 3
  612.6473 0.5 1
  613.3035 1.0 3
  613.7611 0.5 1
  614.5439 0.5 1
  615.4601 1.0 3
  616.1643 0.5 1
  616.9486 1.0 3
  617.4674 1.0 3
  618.4301 1.5 4
  619.5046 0.5 1
  620.0911 0.5 1
  620.4378 0.5 1
  620.8914 0.5 1
  621.2115 0.5 1
  622.1950 1.5 4
  624.5789 1.0 3
  625.2348 1.0 3
  626.5742 0.5 1
  627.4457 0.5 1
  627.9554 0.5 1
  628.3379 1.0 3
  629.0158 0.5 1
  629.8083 0.5 1
  630.3325 1.0 3
  633.5358 0.5 1
  635.5116 1.0 3
  636.5580 0.5 1
  637.3079 1.0 3
  639.7636 1.0 3
  641.1660 1.0 3
  643.2487 0.5 1
  645.0560 0.5 1
  645.6545 0.5 1
  646.5391 0.5 1
  646.8658 0.5 1
  647.5287 1.5 4
  648.5623 1.0 3
  649.9470 0.5 1
  650.5887 1.0 3
  652.0371 0.5 1
  653.9388 0.5 1
  654.4455 0.5 1
  657.4486 0.5 1
  659.5782 0.5 1
  660.4998 0.5 1
  661.6010 0.5 1
  669.6612 1.0 3
  671.6023 1.0 3
  672.2753 0.5 1
  675.3747 0.5 1
  678.0767 0.5 1
  686.3414 0.5 1
  690.8514 0.5 1
  692.5411 0.5 1
  697.8632 0.5 1
  699.5615 0.5 1
  701.5029 0.5 1
  705.5504 0.5 1
  741.4358 0.5 1
  744.5736 0.5 1
  745.5528 0.5 1
  757.6035 1.5 4
  759.6681 0.5 1
  781.6656 0.5 1
  785.6375 1.0 3
  786.5532 0.5 1
  799.6107 0.5 1
  808.7358 0.5 1
  827.7111 0.5 1
  837.7003 6.5 17
  838.1104 0.5 1
  838.6646 2.0 5
  839.9094 0.5 1
  841.6171 0.5 1
  842.7358 0.5 1
  849.6042 0.5 1
  850.6503 0.5 1
  853.9639 0.5 1
  854.5430 0.5 1
  855.6592 25.5 65
  855.8270 2.5 6
  856.6102 1.5 4
  856.7396 2.0 5
  857.3469 0.5 1
  858.0839 1.5 4
  858.7271 0.5 1
  859.0723 0.5 1
  859.5117 0.5 1
  872.7319 1.0 3
  873.6495 0.5 1
  874.6310 0.5 1
  877.6422 0.5 1
  898.6082 0.5 1
//