ACCESSION: MSBNK-Chubu_Univ-UT000548
RECORD_TITLE: Triacylglycerol 15:0-18:1-18:1; 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$NAME: Triacylglycerol 15:0-18:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₄H₁₀₀O₆
CH$EXACT_MASS: 844.75199
CH$SMILES: C(=CCCCCCCCCCCCCC)CCC(OC(COC(CCCCCCCCCCCCCC)=O)COC(CCC=CCCCCCCCCCCCCC)=O)=O
CH$IUPAC: InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h38-39,41-42,51H,4-37,40,43-50H2,1-3H3/b41-38-,42-39-
CH$LINK: INCHIKEY HLOSJHYMSBYQBB-KKBFQYJISA-N
SP$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 62.917835 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$FOCUSED_ION: BASE_PEAK 563.463379
MS$FOCUSED_ION: PRECURSOR_M/Z 862.8
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-03fr-0000091000-550219b1b9989a012e56
PK$ANNOTATION: m/z num type mass error(ppm)
  299.2318 1 [{15:0}-OH]+ 299.25862 -89.6214785725688
  339.2602 1 [{18:1}-OH]+ 339.28992 -87.5947036681712
  563.3364 1 [{15:0-18:1}-OH]+ 563.50394 -297.318240578615
  563.4748 1 [{15:0-18:1}-OH]+ 563.50394 -51.712149519281
  603.5059 1 [{18:1-18:1}-OH]+ 603.53524 -48.6135656304799
  862.7877 1 [M+NH4]+ 862.78637 1.54151716599208
PK$NUM_PEAK: 249
PK$PEAK: m/z int. rel.int.
  211.1943 0.5 1
  212.1914 0.5 1
  213.1517 0.5 1
  220.2208 0.5 1
  221.2310 0.5 1
  225.1931 1.5 4
  226.0791 1.0 2
  228.9986 0.5 1
  233.2393 1.0 2
  234.2215 1.0 2
  235.2222 1.0 2
  237.1992 2.0 5
  238.0431 1.0 2
  239.2051 3.5 9
  240.2164 1.0 2
  240.9306 0.5 1
  245.2211 1.5 4
  246.1471 1.5 4
  247.2325 2.5 6
  248.2572 1.5 4
  251.2243 3.0 7
  253.2083 1.0 2
  254.2573 0.5 1
  256.2333 0.5 1
  257.2628 0.5 1
  258.0621 0.5 1
  261.6092 0.5 1
  263.2181 4.0 10
  264.2180 1.0 2
  265.2307 8.0 20
  266.2401 2.5 6
  266.7523 1.0 2
  267.3473 0.5 1
  270.8870 0.5 1
  276.2357 0.5 1
  277.1976 0.5 1
  279.2517 1.5 4
  282.2301 0.5 1
  283.2565 0.5 1
  283.7118 1.0 2
  284.2395 0.5 1
  288.8346 0.5 1
  291.2236 0.5 1
  293.2556 1.0 2
  295.2762 0.5 1
  297.2668 0.5 1
  298.7457 0.5 1
  299.2318 2.0 5
  300.2329 1.0 2
  301.2683 0.5 1
  307.2266 1.0 2
  308.2128 0.5 1
  309.2571 0.5 1
  311.2328 2.0 5
  312.2585 0.5 1
  313.2583 6.0 15
  314.2960 1.0 2
  315.5122 0.5 1
  319.2490 2.0 5
  320.2471 1.5 4
  321.2444 1.0 2
  322.2624 0.5 1
  323.2821 0.5 1
  323.7732 0.5 1
  324.8242 1.0 2
  325.2875 1.0 2
  326.3120 0.5 1
  327.2218 1.0 2
  328.2832 2.0 5
  332.3752 0.5 1
  333.3227 0.5 1
  335.2218 0.5 1
  337.2542 1.0 2
  338.2480 0.5 1
  339.2602 3.5 9
  340.2631 1.5 4
  341.0306 0.5 1
  341.6044 0.5 1
  351.4114 0.5 1
  354.8323 1.0 2
  365.2660 0.5 1
  375.2594 0.5 1
  385.3561 0.5 1
  413.8540 0.5 1
  417.1281 0.5 1
  421.2390 0.5 1
  430.3203 0.5 1
  465.3360 0.5 1
  476.0925 0.5 1
  480.2254 0.5 1
  489.4444 0.5 1
  497.4487 0.5 1
  503.4794 1.0 2
  504.4350 0.5 1
  505.7466 0.5 1
  521.4839 1.0 2
  522.3585 1.0 2
  529.4861 0.5 1
  530.0530 0.5 1
  530.6450 0.5 1
  533.4607 0.5 1
  533.9678 0.5 1
  535.4659 1.5 4
  536.4575 1.0 2
  537.4811 1.0 2
  538.0958 0.5 1
  540.3212 0.5 1
  544.1861 0.5 1
  547.4509 3.0 7
  548.4410 1.0 2
  549.4638 33.5 82
  550.4798 14.5 36
  551.4921 2.0 5
  552.5928 1.0 2
  554.8165 0.5 1
  555.3337 0.5 1
  556.0594 1.0 2
  556.5140 1.0 2
  556.8804 1.0 2
  558.2774 1.0 2
  559.3152 0.5 1
  560.1988 6.0 15
  561.4571 8.0 20
  562.4345 1.5 4
  562.8180 2.5 6
  563.3364 2.0 5
  563.4748 406.0 999
  564.1203 4.5 11
  564.4869 175.0 431
  564.7902 3.0 7
  564.9387 1.5 4
  565.3842 2.0 5
  565.4900 115.0 283
  565.6770 1.5 4
  566.5004 36.0 89
  567.4962 6.0 15
  570.4695 4.5 11
  571.4310 3.5 9
  575.3707 3.5 9
  575.4791 133.0 327
  576.4864 36.0 89
  576.6171 2.5 6
  577.1830 1.5 4
  577.4934 167.0 411
  578.4930 76.0 187
  579.4877 5.0 12
  581.6033 2.0 5
  583.7746 1.0 2
  584.5672 2.0 5
  585.0949 1.0 2
  588.4214 2.0 5
  589.4903 282.0 694
  589.6787 2.0 5
  590.0005 1.5 4
  590.2164 2.5 6
  590.4971 107.0 263
  590.6249 4.0 10
  590.8071 2.0 5
  590.9919 2.5 6
  591.5093 56.0 138
  591.6186 3.0 7
  592.5321 18.5 46
  593.0628 3.0 7
  593.5138 2.0 5
  596.4294 1.0 2
  597.8956 8.5 21
  598.9032 1.0 2
  599.3226 1.0 2
  601.4348 1.5 4
  603.5059 100.0 246
  604.5086 47.0 116
  605.5093 12.0 30
  608.8939 1.5 4
  610.1519 3.0 7
  611.2038 3.0 7
  612.2002 2.0 5
  612.9125 0.5 1
  613.4693 1.0 2
  613.9468 0.5 1
  614.3449 0.5 1
  614.7165 0.5 1
  615.4468 1.0 2
  617.5063 13.0 32
  618.4989 4.0 10
  619.6804 5.5 14
  620.6779 0.5 1
  621.3984 0.5 1
  622.0391 0.5 1
  622.4398 0.5 1
  623.0946 0.5 1
  623.6861 2.0 5
  624.2845 0.5 1
  624.6191 1.5 4
  625.2080 0.5 1
  625.7570 0.5 1
  626.7418 2.0 5
  627.9018 0.5 1
  628.5593 0.5 1
  629.8083 1.5 4
  632.4514 1.0 2
  633.1315 0.5 1
  634.1423 0.5 1
  634.6008 0.5 1
  635.7883 0.5 1
  636.8687 0.5 1
  637.3148 0.5 1
  639.3573 0.5 1
  641.6745 0.5 1
  642.8481 2.0 5
  644.6481 0.5 1
  645.6340 1.0 2
  646.6479 0.5 1
  648.1600 0.5 1
  649.0601 0.5 1
  649.8651 0.5 1
  655.5828 1.0 2
  657.0505 0.5 1
  659.0901 1.0 2
  661.1879 0.5 1
  663.0892 0.5 1
  665.9323 0.5 1
  666.6925 0.5 1
  668.2002 0.5 1
  668.9478 0.5 1
  671.2346 0.5 1
  680.0300 0.5 1
  681.0637 0.5 1
  699.1085 0.5 1
  701.1486 0.5 1
  701.6307 0.5 1
  709.5238 0.5 1
  713.2510 0.5 1
  735.3544 0.5 1
  821.6224 0.5 1
  827.7214 1.5 4
  828.7590 1.5 4
  845.7435 3.0 7
  846.7040 1.0 2
  847.7637 0.5 1
  862.7877 1.0 2
  863.7236 1.0 2
  864.6680 0.5 1
  872.8268 0.5 1
  883.5049 0.5 1
  920.0977 0.5 1
  925.1065 0.5 1
  936.1807 0.5 1
  937.6884 0.5 1
  973.1190 0.5 1
//