ACCESSION: MSBNK-Chubu_Univ-UT000539
RECORD_TITLE: Triacylglycerol 16:0-18:1-22:5; 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$NAME: Triacylglycerol 16:0-18:1-22:5
CH$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$SAMPLE: liver
AC$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$CHROMATOGRAPHY: RETENTION_TIME 59.521500 min
AC$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 578.482849
MS$FOCUSED_ION: PRECURSOR_M/Z 924.8
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-004i-0021095000-a6440396d94da9823cfa
PK$ANNOTATION: m/z num type mass error(ppm)
313.2516 1 [{16:0}-OH]+ 313.27427 -72.3647045766161
339.2499 1 [{18:1}-OH]+ 339.28992 -117.952222099525
577.4770 1 [{16:0-18:1}-OH]+ 577.51959 -73.7464161172755
625.4726 1 [{16:0-22:5}-OH]+ 625.51959 -75.1215481515727
651.4904 1 [{18:1-22:5}-OH]+ 651.53524 -68.8220640222346
924.7754 1 [M+NH4]+ 924.80202 -28.7845392032988
PK$NUM_PEAK: 243
PK$PEAK: m/z int. rel.int.
201.2110 1.5 14
202.1436 1.0 9
203.0962 0.5 5
205.1730 1.0 9
209.1375 0.5 5
211.1243 1.5 14
213.1185 2.0 18
214.1456 0.5 5
214.6943 0.5 5
215.1260 1.0 9
216.1717 0.5 5
218.1599 0.5 5
218.6822 0.5 5
220.1573 0.5 5
223.1543 0.5 5
224.1311 0.5 5
225.1583 1.0 9
227.0717 1.5 14
228.1649 0.5 5
229.1364 1.5 14
230.1587 0.5 5
232.1612 0.5 5
234.2051 0.5 5
236.1264 0.5 5
238.1629 0.5 5
239.1692 1.5 14
240.2828 1.5 14
241.1633 1.5 14
242.1371 1.0 9
243.1797 0.5 5
244.1798 1.5 14
244.7351 0.5 5
245.1834 1.0 9
246.3291 0.5 5
247.2291 1.0 9
247.7766 0.5 5
248.2108 1.0 9
249.1100 0.5 5
250.1674 0.5 5
251.1592 1.0 9
252.1445 0.5 5
253.1572 0.5 5
254.1634 0.5 5
255.1289 0.5 5
256.1733 0.5 5
261.2369 0.5 5
264.1614 0.5 5
265.2024 2.0 18
266.2191 1.0 9
267.2466 1.0 9
268.1664 1.0 9
269.2350 2.0 18
270.1877 2.5 23
271.2484 3.0 28
275.2266 1.0 9
282.2571 0.5 5
283.2114 1.5 14
287.2716 0.5 5
289.2283 2.0 18
290.2148 1.0 9
292.7607 0.5 5
293.1960 4.0 37
294.2145 3.0 28
295.1474 1.0 9
296.1970 0.5 5
297.6824 0.5 5
301.2357 1.0 9
303.1205 0.5 5
309.1912 0.5 5
311.2207 7.0 64
312.2018 5.0 46
312.5992 0.5 5
313.2516 4.0 37
314.2359 3.0 28
315.2080 0.5 5
322.2528 0.5 5
325.2875 0.5 5
335.2709 0.5 5
337.2443 1.0 9
339.2499 6.0 55
340.2895 3.0 28
341.3075 1.0 9
343.2392 0.5 5
345.2558 1.5 14
351.2207 0.5 5
363.2631 0.5 5
365.2762 0.5 5
366.2592 0.5 5
367.2744 1.0 9
368.2053 1.5 14
372.3092 0.5 5
375.3424 0.5 5
375.7159 0.5 5
381.3098 0.5 5
384.2358 1.5 14
393.3006 0.5 5
396.3220 1.0 9
396.6632 0.5 5
397.1645 0.5 5
412.3087 0.5 5
422.2615 0.5 5
424.2663 0.5 5
443.1992 0.5 5
451.3633 0.5 5
460.3025 0.5 5
466.3645 0.5 5
475.3685 0.5 5
489.3556 1.0 9
491.3296 0.5 5
502.3088 1.0 9
505.4335 0.5 5
513.4335 0.5 5
529.2891 0.5 5
530.3736 0.5 5
532.4101 1.0 9
533.4607 0.5 5
539.4006 0.5 5
540.5203 0.5 5
541.3858 1.0 9
549.4948 0.5 5
550.3925 1.0 9
551.4418 1.0 9
552.3474 0.5 5
555.4094 0.5 5
557.4554 0.5 5
558.5747 1.0 9
559.5178 0.5 5
570.3857 0.5 5
571.4731 1.0 9
574.0357 0.5 5
574.5875 1.0 9
576.2872 3.0 28
577.4770 43.0 396
578.4813 108.5 999
578.5988 2.5 23
579.4823 17.0 157
580.4904 6.5 60
582.0295 0.5 5
582.6368 2.0 18
584.0333 0.5 5
584.7452 1.5 14
586.1443 0.5 5
586.5009 1.0 9
587.1039 0.5 5
587.5970 1.5 14
588.4409 2.0 18
589.1208 1.5 14
590.4948 0.5 5
590.9111 0.5 5
591.4384 1.0 9
592.0049 0.5 5
592.4262 1.5 14
593.3867 0.5 5
594.4043 1.5 14
594.9659 0.5 5
596.0503 0.5 5
596.7432 1.0 9
597.4694 2.0 18
598.0126 0.5 5
598.4513 1.0 9
599.4275 2.0 18
599.8470 0.5 5
600.4570 1.0 9
601.4873 6.0 55
602.4976 5.5 51
603.5046 2.0 18
604.3159 3.0 28
605.7756 0.5 5
606.5534 0.5 5
608.4360 1.5 14
609.0745 0.5 5
615.1812 0.5 5
615.9383 0.5 5
621.2650 0.5 5
621.6252 0.5 5
623.4554 2.5 23
624.4652 8.0 74
625.4726 17.0 157
626.4715 6.0 55
627.4882 9.0 83
628.4553 2.0 18
628.5694 2.0 18
629.5732 2.0 18
630.5408 1.0 9
630.9240 0.5 5
632.0879 1.0 9
632.4850 0.5 5
635.5587 0.5 5
636.5446 0.5 5
637.5174 0.5 5
638.5994 0.5 5
639.0865 0.5 5
641.8101 0.5 5
643.4388 1.0 9
645.4980 1.0 9
646.5254 0.5 5
647.4583 1.0 9
649.4506 8.0 74
650.4665 19.0 175
651.4904 3.0 28
652.4951 4.0 37
653.5301 3.5 32
654.4455 1.0 9
655.4046 2.5 23
658.4235 0.5 5
663.4270 1.0 9
668.4771 0.5 5
671.4566 0.5 5
678.9972 0.5 5
690.2746 0.5 5
699.2501 0.5 5
701.4746 0.5 5
705.2232 0.5 5
708.4973 0.5 5
714.5241 0.5 5
748.3770 0.5 5
769.5875 0.5 5
770.5533 0.5 5
810.7011 0.5 5
824.9715 0.5 5
836.6308 1.0 9
865.7074 0.5 5
888.6448 1.0 9
889.6266 1.0 9
890.6729 1.0 9
891.7199 0.5 5
897.2924 0.5 5
901.0333 0.5 5
906.7155 3.0 28
907.7798 2.0 18
908.7158 1.5 14
909.3615 0.5 5
909.7652 0.5 5
912.4156 0.5 5
921.9662 0.5 5
923.7717 1.5 14
924.2599 1.0 9
924.7754 1.5 14
925.7743 0.5 5
926.8662 0.5 5
927.6765 8.5 78
929.5413 0.5 5
932.3676 0.5 5
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