ACCESSION: MSBNK-Chubu_Univ-UT000503
RECORD_TITLE: Triacylglycerol 14:0-16:1-18:1; 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$NAME: Triacylglycerol 14:0-16:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₁H₉₄O₆
CH$EXACT_MASS: 802.70504
CH$SMILES: C(C=CCCC(=O)OC(COC(CCC=CCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCC
CH$IUPAC: InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h35-36,38-39,48H,4-34,37,40-47H2,1-3H3/b38-35-,39-36-
CH$LINK: INCHIKEY ZZJWOZRTELCMHU-BGAWVSDISA-N
SP$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 58.241165 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$FOCUSED_ION: BASE_PEAK 549.457031
MS$FOCUSED_ION: PRECURSOR_M/Z 820.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-006t-0000090000-b8db724c773f40162202
PK$ANNOTATION: m/z num type mass error(ppm)
  285.2334 1 [{14:0}-OH]+ 285.24297 -33.5503448165489
  311.2644 1 [{16:1}-OH]+ 311.25862 18.5697668389575
  339.2707 1 [{18:1}-OH]+ 339.28992 -56.6477188594888
  521.4377 1 [{14:0-16:1}-OH]+ 521.45699 -36.9925044059129
  521.7088 1 [{14:0-16:1}-OH]+ 521.45699 482.89696912487
  549.2154 1 [{14:0-18:1}-OH]+ 549.48829 -496.625687874006
  549.4623 1 [{14:0-18:1}-OH]+ 549.48829 -47.2985511665387
  549.7392 1 [{14:0-18:1}-OH]+ 549.48829 456.624835444585
  575.4822 1 [{16:1-18:1}-OH]+ 575.50394 -37.7755884693141
  820.7172 1 [M+NH4]+ 820.73941 -27.0609644539584
PK$NUM_PEAK: 301
PK$PEAK: m/z int. rel.int.
  200.1731 1.0 1
  205.1921 0.5 1
  209.1607 0.5 1
  210.1763 0.5 1
  211.1907 6.5 9
  212.2460 1.0 1
  213.2064 0.5 1
  214.5610 0.5 1
  215.1889 0.5 1
  217.1726 1.0 1
  217.6067 1.0 1
  218.1915 0.5 1
  219.2003 7.5 10
  220.2486 2.0 3
  221.1960 2.5 3
  222.1158 1.5 2
  223.2743 0.5 1
  224.3156 0.5 1
  225.0298 0.5 1
  235.0827 0.5 1
  236.3938 1.0 1
  237.2120 25.0 33
  238.2117 5.5 7
  239.2193 7.0 9
  239.9012 0.5 1
  240.2330 1.5 2
  240.9112 1.5 2
  241.7624 1.0 1
  243.6809 0.5 1
  245.3092 1.0 1
  246.8252 1.0 1
  247.2291 1.0 1
  248.2404 1.0 1
  248.8988 1.0 1
  252.9187 0.5 1
  254.2488 1.5 2
  255.2543 1.5 2
  256.2590 1.0 1
  257.1838 2.5 3
  258.2341 0.5 1
  259.2332 0.5 1
  259.7247 0.5 1
  263.2094 2.0 3
  263.5353 0.5 1
  264.2137 0.5 1
  265.2457 17.0 22
  266.2308 3.0 4
  266.5774 0.5 1
  267.4057 3.0 4
  269.3910 0.5 1
  270.0945 0.5 1
  271.3366 0.5 1
  271.8219 0.5 1
  275.2755 0.5 1
  278.5096 0.5 1
  282.2841 1.0 1
  284.3028 0.5 1
  285.2334 3.0 4
  286.2063 1.0 1
  287.2308 1.0 1
  292.2296 0.5 1
  292.6050 0.5 1
  293.2556 2.0 3
  293.9253 0.5 1
  303.2230 0.5 1
  311.2644 6.5 9
  312.2396 3.0 4
  312.6466 0.5 1
  313.2717 5.0 7
  313.6224 0.5 1
  314.2676 1.5 2
  315.1462 1.0 1
  319.3184 0.5 1
  320.4388 0.5 1
  321.2539 1.0 1
  321.8877 0.5 1
  322.2816 1.0 1
  323.2050 0.5 1
  323.5613 0.5 1
  328.1037 0.5 1
  336.0360 0.5 1
  338.0018 0.5 1
  339.2707 4.5 6
  340.2845 1.0 1
  341.1938 1.0 1
  345.9426 0.5 1
  356.6097 0.5 1
  363.3039 0.5 1
  368.2190 1.0 1
  390.0475 0.5 1
  417.3687 0.5 1
  428.8998 0.5 1
  445.3886 0.5 1
  447.4021 0.5 1
  455.3534 0.5 1
  456.3593 0.5 1
  457.4008 0.5 1
  461.2104 0.5 1
  473.4589 2.0 3
  474.4934 0.5 1
  475.4268 1.0 1
  477.4136 1.0 1
  478.7482 0.5 1
  479.4279 0.5 1
  485.7085 0.5 1
  488.4145 0.5 1
  489.3852 0.5 1
  491.4187 1.0 1
  492.5765 0.5 1
  493.4087 2.5 3
  494.3606 1.0 1
  495.4683 0.5 1
  496.5058 0.5 1
  497.3770 0.5 1
  505.0845 0.5 1
  510.6106 0.5 1
  512.9484 0.5 1
  513.8340 0.5 1
  514.2386 1.5 2
  515.3886 1.0 1
  515.8567 1.0 1
  516.3736 1.0 1
  517.1100 1.0 1
  519.6760 1.5 2
  520.4330 1.5 2
  521.4377 519.5 686
  521.7088 6.5 9
  521.8468 3.0 4
  522.1108 2.0 3
  522.2790 1.5 2
  522.4348 183.0 242
  523.0624 2.0 3
  523.4506 36.0 48
  524.4609 8.0 11
  528.7596 1.0 1
  530.4353 1.5 2
  531.3153 3.0 4
  532.3483 2.0 3
  533.2011 2.0 3
  534.1435 2.5 3
  535.3895 3.0 4
  535.8129 1.0 1
  536.7397 2.0 3
  537.9653 3.0 4
  539.6191 3.5 5
  541.2581 2.0 3
  542.3267 0.5 1
  543.4188 5.5 7
  544.3111 3.0 4
  547.4526 331.0 437
  547.7369 9.0 12
  547.8519 2.0 3
  548.0112 3.5 5
  548.2529 2.0 3
  548.4565 139.5 184
  548.6146 9.5 13
  548.7451 2.0 3
  548.8925 2.5 3
  549.2154 9.5 13
  549.4623 756.0 999
  549.7392 11.5 15
  549.8898 9.5 13
  550.0534 2.0 3
  550.2032 7.0 9
  550.4722 368.0 486
  550.7561 4.5 6
  550.8887 5.0 7
  551.0898 2.5 3
  551.4763 54.5 72
  551.6910 5.5 7
  551.8945 1.5 2
  552.0738 2.0 3
  552.3034 3.0 4
  552.5236 1.5 2
  553.0019 1.5 2
  553.8537 4.0 5
  556.3719 2.0 3
  558.7962 1.5 2
  561.1799 7.0 9
  562.1932 1.0 1
  563.3364 1.0 1
  563.7430 1.0 1
  566.2501 1.5 2
  566.7641 1.5 2
  567.3975 0.5 1
  567.9843 1.0 1
  568.8651 0.5 1
  569.9574 3.0 4
  571.1915 1.0 1
  575.4822 295.5 390
  575.8844 1.5 2
  576.4880 127.0 168
  577.2216 2.0 3
  577.5022 24.5 32
  577.6203 2.0 3
  578.4732 8.0 11
  581.3731 3.0 4
  582.4860 3.0 4
  584.7679 6.0 8
  586.3064 1.0 1
  586.7829 2.0 3
  587.2856 1.0 1
  587.8393 1.5 2
  588.4474 1.0 1
  590.1859 4.0 5
  592.5131 0.5 1
  593.4062 1.0 1
  594.2869 0.5 1
  595.6647 1.0 1
  596.2202 0.5 1
  596.7956 3.0 4
  597.6198 0.5 1
  598.7133 1.0 1
  599.3095 1.0 1
  599.7290 0.5 1
  600.6494 3.0 4
  601.3363 1.0 1
  603.5114 130.5 172
  604.5230 57.0 75
  605.5236 8.0 11
  608.3612 0.5 1
  608.8367 1.5 2
  609.5502 0.5 1
  610.0571 1.5 2
  610.9556 2.0 3
  611.9254 2.0 3
  612.4883 0.5 1
  613.3433 1.0 1
  614.1226 2.0 3
  614.6700 1.0 1
  615.7257 1.0 1
  616.5630 0.5 1
  617.5206 0.5 1
  618.3058 0.5 1
  619.9579 1.0 1
  621.5452 0.5 1
  622.1460 0.5 1
  622.6268 0.5 1
  623.7028 1.0 1
  624.7930 0.5 1
  625.5829 0.5 1
  626.4135 1.0 1
  627.5933 0.5 1
  628.4520 0.5 1
  630.0301 2.0 3
  631.5659 3.5 5
  632.9295 0.5 1
  633.5492 0.5 1
  634.3311 1.0 1
  635.3968 0.5 1
  636.3352 2.0 3
  637.1390 1.0 1
  641.7061 1.5 2
  643.0178 0.5 1
  645.4435 1.0 1
  647.0088 1.0 1
  648.2282 0.5 1
  649.7559 0.5 1
  652.5841 0.5 1
  653.0629 0.5 1
  656.3645 0.5 1
  656.7349 0.5 1
  660.1421 0.5 1
  663.2546 0.5 1
  663.9581 0.5 1
  664.4962 0.5 1
  665.2141 0.5 1
  666.2639 0.5 1
  667.9926 0.5 1
  669.4741 1.0 1
  671.7688 1.0 1
  673.8867 0.5 1
  674.6791 0.5 1
  677.8258 0.5 1
  689.6558 0.5 1
  698.0754 0.5 1
  700.6524 0.5 1
  702.5102 0.5 1
  735.4415 0.5 1
  763.2140 0.5 1
  785.6524 3.5 5
  786.6433 1.0 1
  787.6872 1.0 1
  799.3534 0.5 1
  802.7175 0.5 1
  803.7114 2.0 3
  804.6755 3.5 5
  805.6478 1.0 1
  808.7358 0.5 1
  820.7172 0.5 1
  821.7095 1.5 2
  822.2365 0.5 1
  822.6971 1.0 1
  840.3595 0.5 1
  870.8506 0.5 1
  886.6110 0.5 1
  914.5354 0.5 1
  951.0320 0.5 1
  959.2890 0.5 1
  989.9094 0.5 1
  993.0958 0.5 1
//