MassBank Record: MSBNK-Chubu_Univ-UT000549
ACCESSION: MSBNK-Chubu_Univ-UT000549
RECORD_TITLE: Triacylglycerol 16:0-18:1-18:1; 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$NAME: Triacylglycerol 16:0-18:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C55H102O6
CH$EXACT_MASS: 858.76764
CH$SMILES: C(=CCCCCCCCCCCCCC)CCC(=O)OC(COC(CCC=CCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C55H102O6/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/h39-40,42-43,52H,4-38,41,44-51H2,1-3H3/b42-39-,43-40-
CH$LINK: INCHIKEY
GVEDTRDLMYCMDC-QEEMTAIZSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 64.502831 min
AC$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 577.453064
MS$FOCUSED_ION: PRECURSOR_M/Z 876.8
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0fb9-0000096000-0ba899a6eae7c6d2d0ea
PK$ANNOTATION: m/z num type mass error(ppm)
313.2580 1 [{16:0}-OH]+ 313.27427 -51.9353217231022
339.2699 1 [{18:1}-OH]+ 339.28992 -59.0055843686372
577.4592 1 [{16:0-18:1}-OH]+ 577.51959 -104.567881411579
577.8182 1 [{16:0-18:1}-OH]+ 577.51959 517.05605345795
603.2580 1 [{18:1-18:1}-OH]+ 603.53524 -459.360086413523
603.4868 1 [{18:1-18:1}-OH]+ 603.53524 -80.2604335084523
876.7407 1 [M+NH4]+ 876.80202 -69.9359702661535
PK$NUM_PEAK: 511
PK$PEAK: m/z int. rel.int.
205.2075 1.0 1
209.1375 1.0 1
214.7100 0.5 1
217.5041 0.5 1
219.1892 0.5 1
221.2071 2.0 1
222.7507 1.0 1
223.7386 0.5 1
230.0369 0.5 1
237.1971 2.5 1
237.9626 2.0 1
238.5597 1.5 1
239.2295 36.0 17
240.2496 3.5 2
241.2215 1.0 1
242.1788 1.0 1
242.9042 0.5 1
243.5472 0.5 1
243.9317 0.5 1
245.2044 1.0 1
246.3963 0.5 1
247.2285 27.0 12
248.2283 3.5 2
249.2198 0.5 1
251.1823 3.5 2
252.6804 1.0 1
254.4366 0.5 1
255.2144 0.5 1
256.2162 1.5 1
257.2456 2.0 1
259.0349 0.5 1
261.1937 0.5 1
261.7738 0.5 1
263.1964 3.5 2
265.2367 103.5 48
266.2417 19.5 9
267.2510 2.5 1
268.5443 3.5 2
270.3761 1.5 1
272.0249 0.5 1
272.8999 1.0 1
273.5460 0.5 1
274.1218 0.5 1
275.2814 1.5 1
277.0996 0.5 1
278.4917 1.0 1
279.2338 0.5 1
279.7798 0.5 1
280.2189 1.0 1
282.2785 4.0 2
283.2655 1.5 1
284.3298 0.5 1
284.8176 0.5 1
285.2605 0.5 1
287.2444 0.5 1
288.3616 0.5 1
290.0096 0.5 1
290.7487 0.5 1
293.2648 1.0 1
294.2650 0.5 1
295.2302 0.5 1
297.2946 2.0 1
298.9123 0.5 1
300.1077 0.5 1
300.8594 0.5 1
303.2044 1.0 1
305.6988 0.5 1
309.1912 0.5 1
311.2092 1.0 1
311.6439 0.5 1
312.2870 1.0 1
313.2580 29.0 13
314.2692 3.0 1
314.6284 0.5 1
314.9323 0.5 1
315.2555 1.5 1
316.3497 0.5 1
317.7893 0.5 1
319.1605 1.0 1
321.2703 10.0 5
322.2720 1.5 1
322.8875 0.5 1
323.2724 1.5 1
324.2647 0.5 1
326.4571 0.5 1
332.5314 0.5 1
334.6829 0.5 1
336.4876 0.5 1
336.9937 2.0 1
337.7329 1.5 1
339.2699 39.0 18
340.2866 7.0 3
341.2878 1.5 1
342.3172 0.5 1
343.7254 0.5 1
344.1226 1.0 1
345.1264 0.5 1
347.1387 0.5 1
349.3668 0.5 1
351.1956 1.0 1
354.2979 0.5 1
357.3076 0.5 1
365.3478 0.5 1
367.3000 1.0 1
369.2780 0.5 1
370.5962 0.5 1
371.0396 0.5 1
373.4361 0.5 1
374.2747 0.5 1
377.4095 1.0 1
380.2753 0.5 1
388.9063 0.5 1
392.2077 0.5 1
392.6266 1.0 1
393.2900 1.0 1
396.0555 0.5 1
401.3369 0.5 1
403.3560 0.5 1
405.3262 0.5 1
414.4642 0.5 1
417.4562 0.5 1
423.4506 0.5 1
426.0990 0.5 1
434.5289 0.5 1
439.5995 0.5 1
440.2509 0.5 1
441.8813 0.5 1
445.3886 0.5 1
450.2152 0.5 1
467.2205 0.5 1
472.9319 0.5 1
476.7820 0.5 1
477.6826 0.5 1
478.9239 0.5 1
484.4468 0.5 1
485.8265 0.5 1
486.4759 0.5 1
490.6890 0.5 1
493.3373 0.5 1
493.7180 0.5 1
494.4559 0.5 1
499.3253 0.5 1
501.4891 1.5 1
502.4888 0.5 1
503.4975 1.5 1
504.0623 0.5 1
504.4951 0.5 1
504.8680 0.5 1
505.4697 0.5 1
511.4821 0.5 1
512.5078 1.5 1
516.1182 0.5 1
517.3230 0.5 1
519.4686 0.5 1
520.4208 0.5 1
521.4595 2.0 1
521.8631 0.5 1
522.5361 0.5 1
523.8954 0.5 1
525.6493 0.5 1
526.7055 0.5 1
528.8828 0.5 1
529.4908 4.0 2
530.0531 1.5 1
530.4753 2.0 1
531.0644 0.5 1
534.1411 0.5 1
535.3544 0.5 1
539.8110 0.5 1
540.4954 0.5 1
542.4265 1.0 1
543.7429 1.0 1
544.6484 0.5 1
545.4608 0.5 1
547.4534 2.5 1
548.6197 2.0 1
549.4715 43.0 20
549.5952 1.5 1
550.4683 14.0 6
551.4544 3.0 1
552.0770 1.0 1
552.4733 1.0 1
553.1656 1.5 1
553.9088 0.5 1
554.5012 0.5 1
556.0152 1.0 1
557.4870 1.0 1
561.2986 1.0 1
562.3709 0.5 1
563.4422 1.5 1
564.0864 0.5 1
564.4424 0.5 1
565.1169 0.5 1
565.9572 1.0 1
566.4987 1.0 1
567.2571 1.5 1
568.2044 2.0 1
571.7162 1.5 1
573.3305 2.5 1
573.4751 3.5 2
573.6254 3.0 1
573.7280 2.0 1
573.8643 9.5 4
574.0213 4.0 2
574.2693 5.0 2
574.3998 4.0 2
574.6645 10.5 5
574.8202 4.0 2
574.9213 1.5 1
575.0727 5.0 2
575.2390 2.0 1
575.4864 75.5 35
575.7153 3.0 1
575.8861 8.0 4
576.0685 14.0 6
576.2390 14.5 7
576.5005 52.0 24
576.6542 9.0 4
576.8640 14.5 7
577.1452 15.0 7
577.4592 2174.0 999
577.8182 24.0 11
577.9582 20.0 9
578.1176 16.5 8
578.2221 2.0 1
578.4885 1510.0 694
578.8099 5.0 2
578.9713 19.5 9
579.1780 16.0 7
579.5056 355.5 163
579.7435 6.5 3
579.9470 20.5 9
580.1865 10.0 5
580.3825 5.0 2
580.5471 31.0 14
580.7411 5.0 2
580.8643 4.0 2
581.0049 11.0 5
581.1257 2.0 1
581.3908 6.5 3
581.5565 8.0 4
581.8372 9.5 4
581.9375 4.0 2
582.0683 1.5 1
582.2249 4.0 2
582.4785 4.0 2
582.6552 3.5 2
582.8177 3.5 2
582.9806 2.5 1
583.1124 2.5 1
583.3801 2.0 1
584.0722 2.5 1
584.4345 1.5 1
584.7857 4.0 2
585.5612 1.5 1
585.6933 2.5 1
585.8463 2.5 1
586.3777 1.5 1
586.8932 2.0 1
587.2597 1.5 1
587.5192 1.5 1
587.7139 2.0 1
587.9423 2.5 1
588.0676 2.0 1
590.0525 2.0 1
590.2217 2.0 1
591.0544 1.5 1
591.5068 2.0 1
592.9433 1.5 1
594.5643 2.0 1
596.1091 2.0 1
598.3007 1.5 1
598.6019 1.5 1
599.0081 1.5 1
599.6635 2.0 1
599.9191 2.0 1
600.1237 5.0 2
600.4241 2.5 1
600.6603 1.5 1
600.8572 2.0 1
601.0644 9.5 4
601.2331 5.5 3
601.4421 8.0 4
601.6448 2.5 1
601.8156 3.5 2
601.9703 4.5 2
602.0816 4.0 2
602.2820 6.0 3
602.4883 5.0 2
602.6433 14.0 6
602.8077 10.0 5
602.9194 4.0 2
603.1210 7.5 3
603.2580 12.0 6
603.4868 1658.5 762
603.8643 26.5 12
604.0197 13.0 6
604.1865 4.5 2
604.3138 7.0 3
604.5072 910.0 418
604.8704 17.5 8
605.1547 11.5 5
605.3339 11.5 5
605.5247 285.5 131
605.8799 12.0 6
606.0927 8.5 4
606.2204 4.0 2
606.3555 4.0 2
606.5358 32.0 15
606.7081 9.5 4
606.8995 6.0 3
607.0941 2.0 1
607.2293 2.0 1
607.5369 8.0 4
607.7142 1.5 1
608.2084 3.5 2
608.4536 2.0 1
608.5989 2.0 1
608.9864 4.5 2
609.4082 2.0 1
609.5150 3.0 1
610.0879 3.0 1
610.5685 1.5 1
611.2831 1.5 1
611.5612 1.5 1
612.9191 2.0 1
613.3765 1.5 1
614.5970 2.0 1
617.3876 1.5 1
622.1662 6.0 3
625.4057 4.0 2
628.4587 2.0 1
629.4321 3.0 1
631.5363 14.5 7
632.4985 4.0 2
634.0667 9.0 4
635.2889 2.0 1
636.9498 1.0 1
637.9276 3.0 1
639.4941 11.0 5
641.1591 1.0 1
642.3121 1.0 1
643.0043 0.5 1
643.4761 2.0 1
644.3581 1.5 1
645.0786 1.5 1
645.8245 2.0 1
646.7660 1.5 1
647.3698 1.0 1
647.8227 2.0 1
648.3510 0.5 1
648.9646 1.0 1
649.9163 2.0 1
650.7253 0.5 1
651.6384 3.0 1
652.7072 1.0 1
654.4208 2.5 1
655.4183 2.0 1
656.4194 0.5 1
656.7485 0.5 1
657.2929 1.5 1
658.2863 1.0 1
659.5507 1.0 1
660.6235 0.5 1
660.9401 0.5 1
661.4266 1.5 1
662.0280 1.0 1
662.7215 1.5 1
664.0638 1.5 1
665.2055 4.0 2
666.3746 1.5 1
667.1764 2.0 1
668.7954 1.0 1
669.3633 0.5 1
669.6819 0.5 1
670.3214 3.5 2
671.2207 1.0 1
672.1921 0.5 1
672.6966 1.5 1
673.1780 0.5 1
673.5809 0.5 1
674.3663 1.0 1
674.7626 0.5 1
675.6043 1.0 1
676.2446 1.0 1
676.6832 1.0 1
677.4494 0.5 1
677.7700 0.5 1
678.1464 1.0 1
679.4437 0.5 1
679.9462 0.5 1
680.5020 2.5 1
682.5175 0.5 1
683.6976 1.5 1
684.2740 1.0 1
685.1497 1.5 1
686.1871 0.5 1
686.5238 0.5 1
688.0397 0.5 1
689.2621 0.5 1
690.5137 0.5 1
692.4708 0.5 1
693.0485 0.5 1
693.4856 0.5 1
694.1343 0.5 1
694.9103 0.5 1
695.5880 0.5 1
696.8312 0.5 1
698.5283 0.5 1
703.4045 0.5 1
704.7826 1.0 1
706.3896 0.5 1
707.2010 0.5 1
707.7564 0.5 1
709.0390 0.5 1
709.6379 0.5 1
712.0360 0.5 1
712.3647 0.5 1
714.7389 0.5 1
715.7698 0.5 1
720.2891 0.5 1
720.9071 1.0 1
722.6332 0.5 1
724.8658 0.5 1
726.3080 0.5 1
727.3185 0.5 1
733.4101 0.5 1
733.8017 0.5 1
737.3448 0.5 1
742.3546 0.5 1
742.7922 0.5 1
744.0039 0.5 1
759.8600 0.5 1
764.0128 0.5 1
767.3315 0.5 1
769.7064 0.5 1
776.3008 0.5 1
776.6440 0.5 1
779.1976 1.0 1
787.2139 0.5 1
788.4012 0.5 1
788.8522 0.5 1
790.6127 0.5 1
793.8829 0.5 1
795.5885 0.5 1
811.9670 0.5 1
816.4434 0.5 1
826.6948 0.5 1
830.4090 0.5 1
839.5369 0.5 1
841.6850 4.0 2
842.7281 4.0 2
844.7576 0.5 1
845.3646 0.5 1
845.7072 0.5 1
854.7934 0.5 1
855.6389 0.5 1
857.8251 1.0 1
858.5388 1.0 1
859.7563 19.0 9
860.7582 10.5 5
861.6793 1.5 1
862.7955 1.0 1
864.4161 0.5 1
864.7467 0.5 1
867.1731 0.5 1
869.7924 0.5 1
873.9661 0.5 1
874.7577 0.5 1
875.7397 0.5 1
876.7407 6.5 3
877.7585 3.0 1
878.8004 1.0 1
879.6021 1.0 1
882.0414 0.5 1
883.0912 0.5 1
883.5049 0.5 1
888.8602 0.5 1
891.3842 0.5 1
893.4635 0.5 1
898.3995 1.5 1
904.4759 1.0 1
914.0012 1.0 1
915.0698 0.5 1
918.0848 0.5 1
920.6661 0.5 1
925.0576 0.5 1
925.8394 1.0 1
945.6898 0.5 1
950.8339 0.5 1
954.5191 0.5 1
957.6978 0.5 1
959.3886 0.5 1
970.8155 0.5 1
977.8347 0.5 1
979.9956 0.5 1
982.9477 0.5 1
988.9327 0.5 1
991.6621 0.5 1
994.3279 0.5 1
996.4731 0.5 1
1002.8381 0.5 1
1006.5377 0.5 1
1008.7130 0.5 1
1014.0596 0.5 1
1015.8676 0.5 1
1018.4460 0.5 1
1026.9900 0.5 1
1034.0023 0.5 1
1040.7448 0.5 1
1041.6086 0.5 1
//
