MassBank Record: MSBNK-Chubu_Univ-UT000544
ACCESSION: MSBNK-Chubu_Univ-UT000544
RECORD_TITLE: Triacylglycerol 16:1-18:2-18:2; 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$NAME: Triacylglycerol 16:1-18:2-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C55H96O6
CH$EXACT_MASS: 852.72069
CH$SMILES: C(CC(OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COC(CCC=CCC=CCCCCCCCCCC)=O)=O)C=CCCCCCCCCCCC
CH$IUPAC: InChI=1S/C55H96O6/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/h30-31,33-34,38-43,52H,4-29,32,35-37,44-51H2,1-3H3/b33-30-,34-31-,41-38-,42-39-,43-40-
CH$LINK: INCHIKEY
BNOFKGXXHHZEMK-VJZQUVOGSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 56.054501 min
AC$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 573.445862
MS$FOCUSED_ION: PRECURSOR_M/Z 870.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-00di-0000091000-6716bead92275de6314f
PK$ANNOTATION: m/z num type mass error(ppm)
311.2391 1 [{16:1}-OH]+ 311.25862 -62.7131226116725
337.2565 1 [{18:2}-OH]+ 337.27427 -52.6870905390575
573.2557 1 [{16:1-18:2}-OH]+ 573.48829 -405.570617666769
573.4496 1 [{16:1-18:2}-OH]+ 573.48829 -67.4643243368999
573.7246 1 [{16:1-18:2}-OH]+ 573.48829 412.057236600251
599.4682 1 [{18:2-18:2}-OH]+ 599.50394 -59.6159551510518
599.7028 1 [{18:2-18:2}-OH]+ 599.50394 331.707578102125
870.7446 1 [M+NH4]+ 870.75506 -12.0125629817947
PK$NUM_PEAK: 648
PK$PEAK: m/z int. rel.int.
201.1629 1.5 1
201.8088 0.5 1
202.1512 0.5 1
203.1725 1.0 1
203.9669 0.5 1
205.1691 2.0 2
206.1826 0.5 1
207.1832 2.0 2
209.1375 0.5 1
211.1671 1.0 1
212.1368 0.5 1
213.1478 2.0 2
215.1653 1.0 1
216.1638 1.0 1
217.1584 2.5 2
218.1915 1.0 1
219.1892 3.0 2
220.1950 2.0 2
220.6183 0.5 1
221.1753 2.0 2
223.1517 1.5 1
227.1793 1.0 1
228.1770 1.0 1
229.1634 1.5 1
230.1993 1.0 1
231.1833 1.0 1
232.2020 0.5 1
233.1820 3.5 3
233.7015 1.0 1
234.3280 1.0 1
235.2052 7.0 5
236.1840 1.0 1
237.2045 20.0 15
238.2235 3.0 2
238.6341 0.5 1
239.1968 1.0 1
239.7851 0.5 1
240.2538 1.0 1
241.1351 2.5 2
242.1663 1.0 1
242.8124 0.5 1
243.1936 9.0 7
245.2085 28.5 22
246.2105 4.0 3
247.2207 1.5 1
249.1734 2.0 2
250.0348 1.5 1
250.5995 0.5 1
251.1931 1.0 1
251.5921 0.5 1
252.1615 0.5 1
253.1231 0.5 1
253.5791 1.0 1
254.2317 1.0 1
254.6587 0.5 1
255.1930 1.0 1
255.6508 0.5 1
257.1889 2.5 2
259.2159 1.5 1
259.5522 0.5 1
260.3464 0.5 1
261.2028 20.0 15
262.2140 5.0 4
263.2215 64.0 49
264.2398 6.0 5
265.2317 7.5 6
267.2072 1.0 1
269.2240 1.0 1
269.5755 0.5 1
270.1737 1.0 1
271.0947 3.5 3
272.1442 1.0 1
273.3346 4.0 3
274.1697 2.5 2
274.7694 0.5 1
275.2355 4.0 3
276.2090 1.0 1
277.1887 1.0 1
278.2729 3.0 2
279.2607 1.0 1
280.2398 1.5 1
281.1877 1.0 1
282.3201 0.5 1
283.3571 3.0 2
283.9237 0.5 1
284.2667 0.5 1
285.1882 1.0 1
286.2561 0.5 1
287.1657 1.5 1
289.2465 4.0 3
290.1738 2.0 2
291.2144 1.0 1
291.7081 0.5 1
293.2006 2.0 2
293.7050 0.5 1
294.2008 1.0 1
295.2141 2.0 2
296.2025 2.5 2
297.2069 2.0 2
298.2093 0.5 1
299.2272 1.0 1
300.2190 0.5 1
301.2403 1.0 1
301.7656 1.0 1
302.2355 1.0 1
302.6545 0.5 1
303.2417 1.0 1
304.2495 1.5 1
305.4180 2.5 2
306.2326 1.0 1
307.2313 1.0 1
308.2175 1.0 1
309.2147 2.0 2
310.1868 1.5 1
311.2391 31.0 24
312.2443 6.0 5
313.2243 1.0 1
314.2723 1.0 1
315.2422 2.5 2
315.8214 1.0 1
316.3735 2.0 2
317.2308 11.0 8
318.2286 1.5 1
319.2455 19.5 15
320.2567 5.5 4
321.2539 1.5 1
322.6880 6.0 5
324.5589 1.0 1
325.2296 1.0 1
327.2638 1.5 1
327.9535 2.0 2
328.6422 1.0 1
329.2637 2.0 2
330.3674 1.5 1
331.2536 2.5 2
331.6825 0.5 1
332.4240 1.5 1
333.2282 3.0 2
335.2524 4.5 3
336.2250 2.0 2
337.2565 40.5 31
338.2574 10.5 8
339.2655 12.0 9
340.2688 5.5 4
341.2713 3.0 2
342.3107 3.0 2
343.2441 1.0 1
345.2682 2.0 2
345.7883 1.0 1
346.4308 1.5 1
347.0822 1.5 1
347.8107 1.5 1
348.2269 0.5 1
348.5667 0.5 1
349.2568 2.5 2
349.7573 0.5 1
350.1179 1.0 1
351.2073 1.5 1
353.2124 2.5 2
354.2576 1.0 1
354.6810 0.5 1
355.3425 3.5 3
356.2861 0.5 1
357.2672 0.5 1
358.3305 0.5 1
359.3119 2.0 2
361.2657 2.0 2
361.6525 0.5 1
362.8244 0.5 1
363.2427 2.5 2
364.2587 1.0 1
365.2558 1.0 1
367.2744 0.5 1
368.0341 0.5 1
369.2857 2.0 2
369.9626 1.0 1
370.3283 1.0 1
371.2974 1.5 1
372.3092 0.5 1
373.3292 3.0 2
375.2853 1.0 1
375.8612 0.5 1
377.2534 1.0 1
378.2317 1.0 1
379.2465 2.5 2
381.3098 1.0 1
382.3351 0.5 1
383.3093 1.0 1
384.3058 0.5 1
385.3246 1.0 1
386.2746 1.5 1
386.9238 0.5 1
387.3705 2.5 2
388.3997 1.0 1
389.2760 2.5 2
391.2836 2.5 2
392.2077 1.5 1
393.2608 2.0 2
395.3686 1.0 1
396.4073 0.5 1
397.3566 0.5 1
399.3336 2.0 2
400.3399 0.5 1
401.2993 2.0 2
402.3243 1.0 1
403.3345 1.0 1
404.3315 1.5 1
405.3046 1.0 1
406.2537 1.0 1
407.3012 1.0 1
409.3298 1.0 1
410.2999 1.0 1
411.4069 0.5 1
413.3640 0.5 1
413.9303 0.5 1
414.3552 0.5 1
415.3230 2.0 2
416.3485 1.5 1
417.3359 1.0 1
418.6605 0.5 1
419.2925 1.5 1
420.2834 1.5 1
421.3214 1.0 1
422.2065 0.5 1
423.3184 1.5 1
424.3877 0.5 1
425.3533 1.0 1
426.3091 0.5 1
427.4042 1.0 1
428.3677 1.5 1
429.4544 2.5 2
430.2870 0.5 1
431.3612 1.5 1
432.3218 0.5 1
433.3132 1.5 1
434.3169 1.0 1
435.3142 1.5 1
435.8245 0.5 1
436.3333 1.0 1
437.3852 1.0 1
438.5225 0.5 1
439.3750 1.0 1
440.4531 0.5 1
441.3862 0.5 1
442.3429 0.5 1
443.3006 1.0 1
444.4625 0.5 1
445.3705 2.5 2
447.3455 1.5 1
448.3199 1.0 1
449.3386 2.5 2
450.3629 2.0 2
451.4202 0.5 1
453.3220 1.0 1
455.3305 2.5 2
456.2392 1.0 1
457.4428 1.5 1
458.3746 0.5 1
459.3724 1.0 1
461.3598 2.0 2
462.3782 1.0 1
463.3439 3.0 2
464.3817 1.5 1
465.3568 2.5 2
469.3640 0.5 1
471.4659 1.0 1
472.0706 0.5 1
473.4326 1.0 1
474.3767 0.5 1
474.7850 0.5 1
475.3662 5.0 4
476.6593 1.0 1
477.3668 1.0 1
478.3382 1.0 1
480.3544 1.0 1
481.4229 1.0 1
481.8224 0.5 1
483.3632 1.0 1
484.4114 0.5 1
484.9301 0.5 1
485.3428 1.0 1
487.3678 3.0 2
488.3869 1.5 1
489.3941 2.0 2
490.4320 1.5 1
491.4246 2.0 2
497.4180 3.5 3
498.4164 1.0 1
498.8229 0.5 1
499.4261 7.0 5
500.4146 1.0 1
501.4092 1.0 1
502.3880 2.5 2
502.8649 1.5 1
503.3713 1.0 1
504.3989 1.0 1
505.3974 1.0 1
506.4331 0.5 1
507.4608 2.0 2
507.9765 0.5 1
508.4654 2.0 2
509.3894 0.5 1
510.9374 0.5 1
513.0696 0.5 1
513.4698 0.5 1
514.5260 0.5 1
515.4129 1.0 1
516.3736 1.5 1
517.4418 6.0 5
518.4272 4.0 3
519.4279 3.0 2
520.7873 0.5 1
521.3658 1.5 1
522.4748 0.5 1
523.4564 3.0 2
524.4451 6.5 5
525.4640 10.0 8
526.4619 3.0 2
527.4830 2.0 2
527.9473 1.0 1
528.4765 0.5 1
529.4164 1.5 1
530.0284 0.5 1
530.4106 0.5 1
531.4001 2.5 2
532.4266 3.0 2
533.4484 1.0 1
534.4504 2.0 2
535.1438 0.5 1
535.6828 1.0 1
539.3757 1.0 1
540.4207 1.0 1
540.9312 0.5 1
542.3641 1.5 1
543.4435 12.5 10
544.0737 0.5 1
544.4818 3.0 2
545.4067 3.0 2
546.4178 1.0 1
547.4384 3.0 2
548.5037 1.0 1
549.4759 2.0 2
550.4866 0.5 1
551.4796 1.0 1
553.4396 2.0 2
554.3752 0.5 1
555.3968 1.0 1
556.3877 1.0 1
557.3846 2.5 2
558.3533 0.5 1
558.6823 0.5 1
559.4671 1.5 1
560.5187 1.0 1
561.4952 1.5 1
562.8091 2.0 2
563.4825 1.0 1
564.6757 1.5 1
565.4903 1.5 1
569.4366 2.0 2
570.5551 2.0 2
570.7693 1.5 1
571.2556 1.5 1
571.4441 158.5 122
571.7547 3.0 2
571.9666 9.0 7
572.1170 5.0 4
572.2317 4.0 3
572.4482 53.5 41
572.6528 4.0 3
572.8579 7.5 6
572.9620 2.0 2
573.1125 4.0 3
573.2557 3.0 2
573.4496 1301.0 999
573.7246 15.5 12
573.9602 9.5 7
574.4624 609.0 468
574.7158 2.5 2
574.8424 7.0 5
575.0248 7.5 6
575.1266 3.0 2
575.2634 8.5 7
575.4747 236.0 181
575.6822 4.0 3
575.8593 11.5 9
576.0933 6.0 5
576.3707 3.0 2
576.4865 50.0 38
576.5914 2.5 2
576.7677 3.5 3
576.9111 7.5 6
577.1057 1.5 1
577.5004 11.0 8
577.7490 1.5 1
577.9335 3.0 2
578.2542 2.0 2
578.4957 1.5 1
579.4812 3.0 2
579.6681 3.0 2
581.0095 2.0 2
581.4613 3.0 2
585.4187 1.5 1
585.5223 1.5 1
587.4732 6.5 5
587.8566 1.5 1
589.4934 1.5 1
595.7986 2.0 2
596.2986 2.0 2
596.7974 3.5 3
597.2403 1.5 1
597.4542 17.5 13
598.0362 7.5 6
598.2721 5.5 4
598.4626 5.5 4
598.7493 2.0 2
598.9688 1.5 1
599.1883 2.0 2
599.4682 864.0 663
599.7028 2.5 2
599.8448 6.0 5
599.9651 6.0 5
600.1880 3.5 3
600.4784 434.0 333
600.8834 7.0 5
601.0370 5.0 4
601.2837 2.0 2
601.4884 116.5 89
601.6055 6.5 5
601.8360 4.5 3
601.9731 1.5 1
602.0915 2.0 2
602.2360 2.0 2
602.3630 3.0 2
602.4988 19.0 15
602.6301 1.5 1
603.2612 1.5 1
603.4997 8.0 6
609.1317 1.5 1
610.1254 2.0 2
613.7081 2.0 2
615.4787 2.5 2
617.4667 10.5 8
618.4736 2.5 2
620.3111 1.0 1
620.8846 1.0 1
622.2929 2.0 2
623.5356 1.0 1
624.4853 2.0 2
624.9269 1.0 1
625.5025 2.0 2
627.1687 3.0 2
628.5458 1.0 1
629.5441 3.0 2
630.5550 4.5 3
631.1393 0.5 1
631.4621 1.0 1
632.0206 1.0 1
632.4648 1.0 1
632.8756 1.0 1
633.6480 1.5 1
634.3851 0.5 1
635.0157 2.0 2
635.7208 0.5 1
636.3914 1.5 1
636.8958 0.5 1
637.6730 2.0 2
638.4145 1.5 1
638.7753 0.5 1
639.4837 1.5 1
640.6712 1.5 1
641.4981 1.0 1
641.9728 0.5 1
642.5054 2.0 2
643.6576 4.5 3
644.4578 0.5 1
644.7704 0.5 1
645.4776 1.5 1
646.4029 1.0 1
648.2147 0.5 1
649.3943 1.0 1
652.3037 1.0 1
652.6524 0.5 1
654.6441 1.0 1
655.0483 1.0 1
655.5280 1.0 1
657.4623 1.0 1
658.3584 2.0 2
659.4682 1.5 1
660.5135 1.0 1
661.6561 1.0 1
662.4275 1.0 1
662.8549 0.5 1
664.5237 0.5 1
665.1036 0.5 1
667.1072 0.5 1
668.3247 0.5 1
669.3633 0.5 1
670.5966 1.0 1
671.4774 1.0 1
672.4976 0.5 1
673.4976 1.0 1
674.7347 1.0 1
675.2216 0.5 1
675.5834 0.5 1
676.5440 0.5 1
677.8118 0.5 1
678.7601 0.5 1
679.1647 0.5 1
680.8959 0.5 1
681.3850 0.5 1
682.5594 0.5 1
683.5040 2.0 2
684.5403 1.0 1
685.4721 2.0 2
686.2012 0.5 1
687.6185 0.5 1
688.6297 1.5 1
689.5432 0.5 1
690.3238 1.0 1
690.8514 0.5 1
693.9368 0.5 1
695.1785 0.5 1
696.0964 0.5 1
697.5757 1.5 1
698.9528 0.5 1
699.5899 0.5 1
702.4535 0.5 1
703.7311 0.5 1
705.1237 0.5 1
709.5808 1.0 1
711.5076 0.5 1
713.5513 2.5 2
714.5098 1.0 1
715.5645 1.5 1
716.5220 1.0 1
717.5471 0.5 1
717.9344 0.5 1
719.4846 0.5 1
720.1310 0.5 1
723.5978 0.5 1
724.1309 0.5 1
725.1542 0.5 1
725.6011 0.5 1
726.7337 1.0 1
727.6216 1.0 1
728.6475 1.0 1
729.5872 1.0 1
730.6433 0.5 1
731.2078 0.5 1
733.0477 0.5 1
737.6938 0.5 1
738.5375 0.5 1
739.4350 1.5 1
740.6050 0.5 1
741.6107 1.0 1
742.6027 1.0 1
743.5914 2.0 2
744.1353 0.5 1
744.6394 1.0 1
745.6551 1.5 1
748.9337 0.5 1
750.7809 0.5 1
751.5735 0.5 1
753.1595 0.5 1
755.5859 2.0 2
756.6656 3.0 2
757.6404 1.0 1
758.6503 0.5 1
760.1995 0.5 1
761.6321 1.0 1
762.4893 0.5 1
766.5753 0.5 1
767.6727 1.0 1
768.9786 0.5 1
769.5677 3.0 2
770.6098 2.5 2
771.5790 0.5 1
772.5461 1.0 1
777.0917 0.5 1
778.0621 0.5 1
783.6577 2.5 2
784.6922 0.5 1
786.1178 1.0 1
795.4224 0.5 1
797.6437 0.5 1
798.6042 1.0 1
800.9891 0.5 1
802.3079 0.5 1
807.9747 0.5 1
811.6619 0.5 1
815.7244 0.5 1
817.7672 1.0 1
818.7090 0.5 1
820.7325 0.5 1
822.0368 0.5 1
824.6332 0.5 1
825.7099 0.5 1
828.7281 0.5 1
829.9000 1.0 1
832.9721 0.5 1
833.3121 0.5 1
834.1316 1.5 1
834.8739 0.5 1
835.6924 18.5 14
836.6695 4.0 3
837.6841 4.0 3
839.1957 1.0 1
840.3905 0.5 1
842.5183 1.0 1
843.8553 0.5 1
845.4580 0.5 1
847.0935 0.5 1
848.8241 1.5 1
849.7759 2.0 2
850.7283 2.0 2
851.8977 3.5 3
853.6949 88.0 68
854.6946 64.0 49
855.6859 13.0 10
855.8151 2.0 2
857.3255 5.5 4
858.7271 1.0 1
859.0880 0.5 1
860.1240 0.5 1
863.4090 0.5 1
864.2430 0.5 1
865.0932 0.5 1
867.4412 0.5 1
868.6874 1.0 1
870.7446 3.5 3
871.7239 2.0 2
872.1942 1.5 1
872.7478 1.0 1
875.0269 0.5 1
879.8245 1.0 1
881.9380 1.0 1
885.8777 0.5 1
889.0678 0.5 1
901.4512 0.5 1
906.1997 0.5 1
916.6415 0.5 1
920.2113 0.5 1
922.9094 0.5 1
927.0943 0.5 1
967.1155 0.5 1
1004.8737 0.5 1
1034.0366 0.5 1
1039.0874 0.5 1
//
