ACCESSION: MSBNK-Chubu_Univ-UT000532
RECORD_TITLE: Triacylglycerol 16:0-18:1-22:5; 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$NAME: Triacylglycerol 16:0-18:1-22:5
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C59H102O6
CH$EXACT_MASS: 906.76764
CH$SMILES: C(CCCCCCCCCCCCC)=CCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h16,19,25,27,29-30,34,37,43-44,46-47,56H,4-15,17-18,20-24,26,28,31-33,35-36,38-42,45,48-55H2,1-3H3/b19-16-,27-25-,30-29-,37-34-,46-43-,47-44-
CH$LINK: INCHIKEY
CKLUFKYOOVYBNN-WFFHTSENSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 62.752167 min
AC$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 579.500549
MS$FOCUSED_ION: PRECURSOR_M/Z 924.8
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-004i-0022069001-4e9a0a1a4ed7d0462d9c
PK$ANNOTATION: m/z num type mass error(ppm)
313.2717 1 [{16:0}-OH]+ 313.27427 -8.20367405210624
339.3025 1 [{18:1}-OH]+ 339.28992 37.0774351328033
577.4963 1 [{16:0-18:1}-OH]+ 577.51959 -40.3276363317381
625.4900 1 [{16:0-22:5}-OH]+ 625.51959 -47.3046735434532
651.5212 1 [{18:1-22:5}-OH]+ 651.53524 -21.5491030078783
924.7483 1 [M+NH4]+ 924.80202 -58.0881084148134
PK$NUM_PEAK: 287
PK$PEAK: m/z int. rel.int.
200.1163 0.5 6
200.6393 0.5 6
201.1553 1.0 12
201.9761 0.5 6
203.1687 1.0 12
205.1921 1.0 12
211.1787 1.0 12
213.1517 1.5 18
215.1810 1.0 12
217.1884 1.0 12
219.2050 0.5 6
223.1383 0.5 6
224.1071 1.0 12
224.8130 0.5 6
225.1610 1.5 18
227.1591 2.0 24
228.3240 1.5 18
230.1641 1.5 18
230.7846 0.5 6
231.1996 0.5 6
237.1538 2.0 24
238.1463 0.5 6
238.5514 0.5 6
239.2258 2.0 24
240.2040 1.0 12
241.1966 0.5 6
245.2044 1.0 12
247.1786 0.5 6
248.2572 0.5 6
251.1804 1.0 12
251.8810 0.5 6
253.1785 1.0 12
255.1674 1.0 12
257.1426 0.5 6
260.3032 0.5 6
261.2067 1.0 12
262.1724 0.5 6
263.2485 1.0 12
263.6309 0.5 6
264.2376 2.0 24
266.1580 1.5 18
267.2685 1.0 12
268.1737 1.5 18
269.2021 2.0 24
270.1824 0.5 6
271.2440 2.0 24
273.2449 0.5 6
282.2841 0.5 6
283.2009 3.0 37
283.8065 0.5 6
284.2847 1.5 18
284.7995 0.5 6
287.2172 0.5 6
289.1669 4.0 49
291.2474 2.5 30
292.2021 0.5 6
293.2189 6.0 73
294.2145 2.0 24
294.5866 0.5 6
295.2486 1.0 12
297.2484 1.0 12
297.6640 0.5 6
298.2647 1.0 12
299.2503 1.0 12
300.9988 0.5 6
302.5986 0.5 6
303.0179 0.5 6
305.3525 0.5 6
306.1014 0.5 6
311.2234 13.0 158
312.2151 2.5 30
313.2717 4.5 55
314.2960 1.0 12
315.2460 2.0 24
316.4402 1.0 12
317.2312 2.0 24
318.0328 1.0 12
319.2801 1.0 12
320.7359 1.0 12
321.1292 0.5 6
325.2972 0.5 6
330.3285 0.5 6
331.2244 0.5 6
335.2120 1.0 12
336.8904 0.5 6
337.2509 3.0 37
339.3025 1.5 18
339.7464 1.0 12
341.2801 4.5 55
342.3346 2.0 24
344.5299 0.5 6
345.2583 2.0 24
349.2468 0.5 6
349.9576 0.5 6
350.9799 0.5 6
351.3060 1.0 12
353.3009 1.0 12
355.3468 0.5 6
357.3177 0.5 6
359.3549 0.5 6
359.7002 0.5 6
360.2589 0.5 6
362.2229 0.5 6
365.3478 0.5 6
367.2718 2.0 24
367.9211 0.5 6
368.2601 0.5 6
371.2664 1.0 12
372.2988 1.0 12
375.3839 0.5 6
383.2883 0.5 6
384.2428 0.5 6
386.6079 0.5 6
389.2338 0.5 6
395.3419 0.5 6
396.4126 1.0 12
403.3882 0.5 6
411.4069 0.5 6
439.3862 0.5 6
443.3344 0.5 6
446.4061 0.5 6
457.3550 1.0 12
462.5106 0.5 6
466.3414 0.5 6
467.5793 0.5 6
477.3434 1.0 12
481.3916 1.5 18
489.3497 1.0 12
491.3474 1.0 12
492.4221 0.5 6
495.4326 0.5 6
507.3854 0.5 6
508.3507 0.5 6
515.3764 0.5 6
516.9821 0.5 6
517.3778 1.0 12
527.3693 0.5 6
529.4616 0.5 6
531.3976 0.5 6
543.4182 1.0 12
544.8859 0.5 6
545.3983 1.0 12
548.7169 0.5 6
549.4258 1.0 12
551.4293 0.5 6
552.4103 0.5 6
555.4430 1.5 18
557.4933 0.5 6
559.4228 1.0 12
569.4398 1.0 12
571.8443 0.5 6
573.5998 1.0 12
574.6902 1.0 12
575.5022 2.0 24
577.4963 21.0 256
578.4763 3.0 37
579.3975 2.0 24
579.5106 82.0 999
580.5033 17.0 207
581.5162 4.0 49
584.5295 1.5 18
585.4381 2.0 24
586.3323 1.0 12
586.9742 1.0 12
588.3240 0.5 6
589.4154 0.5 6
590.0265 1.0 12
591.0023 0.5 6
592.2134 0.5 6
593.4714 1.0 12
596.0764 0.5 6
597.0964 0.5 6
597.4366 1.5 18
598.4448 1.0 12
599.4729 6.5 79
600.4766 1.0 12
600.8703 0.5 6
601.5096 10.0 122
602.4725 1.0 12
603.4936 13.5 164
604.5112 5.0 61
604.9259 1.0 12
605.5516 1.5 18
606.5507 2.5 30
607.4107 0.5 6
608.2556 0.5 6
615.4667 1.0 12
617.0285 0.5 6
618.5588 0.5 6
619.1849 0.5 6
619.7645 1.0 12
620.4979 1.0 12
621.5853 0.5 6
622.0125 0.5 6
622.8406 0.5 6
623.4733 15.0 183
624.4768 15.0 183
624.5789 1.5 18
625.4900 16.0 195
626.4983 4.5 55
627.4993 9.0 110
628.5012 4.5 55
629.5130 22.5 274
630.5360 3.5 43
631.5650 11.5 140
632.0004 0.5 6
632.5287 2.0 24
633.5492 0.5 6
634.5783 1.5 18
635.0865 1.0 12
636.0313 0.5 6
637.5040 0.5 6
638.0448 1.0 12
640.6576 0.5 6
640.9965 0.5 6
641.6835 1.5 18
642.2714 1.0 12
643.5882 0.5 6
643.9550 0.5 6
645.4640 1.0 12
646.4981 0.5 6
647.4924 0.5 6
649.1078 1.0 12
649.9060 0.5 6
650.3793 1.5 18
650.8209 0.5 6
651.5212 21.0 256
652.4473 2.5 30
652.5943 2.0 24
653.3775 1.5 18
653.5475 14.5 177
654.3873 2.0 24
654.5277 4.0 49
655.5005 1.5 18
656.4604 0.5 6
656.9178 1.5 18
659.2070 0.5 6
660.5136 0.5 6
664.0961 0.5 6
666.2501 0.5 6
669.5918 1.0 12
671.5676 0.5 6
672.0671 0.5 6
673.4976 0.5 6
678.8856 0.5 6
681.6926 0.5 6
684.1410 0.5 6
684.8134 0.5 6
685.6403 1.0 12
699.4766 0.5 6
715.5550 0.5 6
716.6152 0.5 6
723.2955 0.5 6
755.6447 0.5 6
758.6355 0.5 6
759.4615 0.5 6
769.5875 0.5 6
786.5831 0.5 6
797.7193 0.5 6
825.5253 0.5 6
837.6919 0.5 6
851.9156 0.5 6
853.7293 0.5 6
889.7225 0.5 6
890.6331 0.5 6
891.6400 1.0 12
892.7755 1.0 12
893.7035 0.5 6
898.1909 0.5 6
906.2400 1.0 12
906.7962 0.5 6
907.7411 2.5 30
908.6714 2.0 24
909.7096 4.5 55
909.8681 4.0 49
910.8151 1.5 18
911.8173 0.5 6
913.4833 0.5 6
916.1067 0.5 6
918.0361 0.5 6
923.0720 0.5 6
924.7483 1.0 12
925.7988 1.0 12
926.7548 3.0 37
927.7303 1.0 12
931.8771 0.5 6
942.8929 0.5 6
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