ACCESSION: MSBNK-Chubu_Univ-UT000553
RECORD_TITLE: Triacylglycerol 18:1-18:2-18:2; 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$NAME: Triacylglycerol 18:1-18:2-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C57H100O6
CH$EXACT_MASS: 880.75199
CH$SMILES: C(CC=CCC=CCCCCCCCCCC)C(=O)OC(COC(CCC=CCCCCCCCCCCCCC)=O)COC(=O)CCC=CCC=CCCCCCCCCCC
CH$IUPAC: InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h31,33-34,36,40-45,54H,4-30,32,35,37-39,46-53H2,1-3H3/b34-31-,36-33-,43-40-,44-41-,45-42-
CH$LINK: INCHIKEY
RFWIDAUHTKMSQG-BYJBMJJDSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 59.143166 min
AC$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 601.460999
MS$FOCUSED_ION: PRECURSOR_M/Z 898.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0udi-0000039010-deadfcdf0165f115cd5d
PK$ANNOTATION: m/z num type mass error(ppm)
337.2634 1 [{18:2}-OH]+ 337.27427 -32.2289630928895
339.1151 1 [{18:1}-OH]+ 339.28992 -515.252560406189
339.2713 1 [{18:1}-OH]+ 339.28992 -54.8793197275019
599.2479 1 [{18:2-18:2}-OH]+ 599.50394 -427.086434160857
599.4620 1 [{18:2-18:2}-OH]+ 599.50394 -69.957838809123
599.6635 1 [{18:2-18:2}-OH]+ 599.50394 266.153380076294
601.4677 1 [{18:1-18:2}-OH]+ 601.51959 -86.2648546491355
898.7610 1 [M+NH4]+ 898.78637 -28.2269523068828
PK$NUM_PEAK: 785
PK$PEAK: m/z int. rel.int.
201.1325 1.0 1
202.1893 2.0 1
203.1667 2.0 1
204.1352 0.5 1
205.1653 2.0 1
206.2617 3.5 2
207.1717 2.0 1
208.1528 1.5 1
209.0898 3.0 2
209.5093 0.5 1
210.1918 0.5 1
210.7394 1.0 1
212.1836 0.5 1
213.1361 1.0 1
214.1848 1.0 1
214.5924 0.5 1
215.1418 1.0 1
216.1756 1.0 1
217.1647 1.0 1
217.6778 0.5 1
218.1757 1.0 1
219.1575 1.0 1
220.1255 1.0 1
221.1355 3.0 2
221.6453 0.5 1
222.1238 2.0 1
223.1623 1.0 1
225.9141 0.5 1
226.4415 1.0 1
227.1147 1.0 1
229.1688 1.0 1
230.1587 0.5 1
231.1833 2.0 1
232.1694 0.5 1
233.2079 3.0 2
234.1805 0.5 1
235.1648 2.0 1
236.2114 1.5 1
237.1839 2.5 1
238.1629 1.0 1
238.5762 0.5 1
239.1679 1.0 1
240.1666 1.0 1
240.6813 0.5 1
241.1966 1.0 1
243.1873 12.0 6
244.1910 4.0 2
245.2145 24.5 13
246.2108 12.0 6
247.2221 14.5 7
247.8356 0.5 1
248.2361 3.0 2
249.1860 4.5 2
250.1505 1.0 1
251.1741 2.0 1
252.7144 0.5 1
253.3276 2.0 1
255.1631 1.5 1
255.5481 0.5 1
256.5269 2.0 1
257.2113 2.0 1
257.6752 0.5 1
259.2008 4.0 2
261.2043 33.0 17
262.2038 4.0 2
263.2206 120.0 62
263.4136 2.0 1
264.2395 15.0 8
265.2344 44.0 23
266.2466 7.0 4
268.9785 11.0 6
270.5698 0.5 1
271.2599 6.5 3
272.1221 0.5 1
273.2449 1.0 1
274.2460 1.0 1
274.6895 0.5 1
275.2310 1.0 1
275.5776 0.5 1
276.2179 0.5 1
276.5651 0.5 1
277.2333 1.5 1
278.2505 0.5 1
278.7062 0.5 1
279.2372 4.0 2
279.7082 0.5 1
280.2368 1.0 1
281.2146 1.0 1
281.7805 0.5 1
282.2706 3.0 2
282.6800 0.5 1
283.2835 1.5 1
283.6441 0.5 1
285.1837 2.0 1
286.1988 1.5 1
287.2444 1.0 1
288.2207 1.0 1
289.2283 4.0 2
290.2103 2.5 1
291.2602 1.5 1
291.6258 0.5 1
292.2479 0.5 1
293.2189 1.0 1
294.2375 0.5 1
295.2088 1.5 1
296.1579 2.0 1
297.0806 5.5 3
298.0090 1.5 1
298.6069 0.5 1
299.2334 3.0 2
300.1123 1.0 1
301.2383 4.5 2
302.2417 1.5 1
303.2417 3.0 2
304.0609 2.5 1
305.2402 2.0 1
306.2139 0.5 1
306.8701 0.5 1
307.3439 1.0 1
309.3117 2.5 1
310.1333 0.5 1
311.2375 2.0 1
312.2349 1.0 1
313.2339 1.5 1
313.8216 0.5 1
314.2581 0.5 1
315.2232 2.5 1
315.7881 0.5 1
316.2132 1.5 1
317.2315 15.0 8
318.2011 4.0 2
319.2486 59.0 30
320.2542 13.5 7
321.2731 3.5 2
322.7434 2.0 1
324.5830 1.0 1
325.2763 3.0 2
326.1669 1.5 1
326.7377 0.5 1
327.4349 0.5 1
328.1523 1.5 1
329.2662 2.0 1
330.3382 0.5 1
331.2601 3.0 2
332.1995 2.5 1
333.2348 2.0 1
335.2414 3.5 2
336.2758 7.0 4
337.2634 49.0 25
338.2754 13.5 7
339.1151 1.5 1
339.2713 89.0 46
340.2930 12.5 6
341.2845 3.0 2
342.3041 3.0 2
342.8623 1.0 1
344.3560 2.0 1
345.2856 4.0 2
346.2912 1.5 1
347.2983 1.0 1
348.0171 0.5 1
349.2868 1.0 1
350.2147 1.5 1
350.8897 0.5 1
351.2408 1.5 1
352.3279 2.0 1
352.9488 0.5 1
353.4338 2.5 1
354.2845 1.5 1
355.2762 1.0 1
355.6901 0.5 1
356.2811 1.0 1
357.3026 2.0 1
359.3144 1.5 1
360.3046 1.0 1
361.2708 2.0 1
362.3095 1.0 1
363.2325 3.0 2
364.2536 0.5 1
365.2455 1.5 1
365.8802 1.0 1
366.8538 0.5 1
367.2949 1.0 1
368.3012 1.0 1
369.3089 1.0 1
370.3592 0.5 1
371.2957 3.0 2
372.3092 0.5 1
373.3224 1.0 1
373.9744 0.5 1
374.3006 1.0 1
375.3009 2.0 1
376.3077 1.0 1
377.2505 3.5 2
379.2789 2.0 1
380.2962 2.0 1
381.3411 1.0 1
381.8954 1.0 1
382.3141 1.0 1
383.3486 2.0 1
384.2953 0.5 1
385.3351 1.0 1
385.8398 0.5 1
386.3237 2.0 1
387.3452 2.0 1
388.3575 1.0 1
389.3573 5.0 3
390.3437 1.5 1
390.6928 0.5 1
391.3040 5.5 3
392.3111 2.0 1
393.2879 2.5 1
394.3951 1.0 1
395.3079 2.5 1
397.4073 4.0 2
399.2587 1.0 1
400.3185 0.5 1
401.3369 1.0 1
402.2814 1.5 1
403.2592 1.0 1
404.3190 2.0 1
405.3324 3.5 2
406.3239 2.0 1
407.2742 1.0 1
407.6579 0.5 1
409.2811 1.0 1
410.2999 0.5 1
411.3363 1.0 1
412.5915 0.5 1
413.2933 2.0 1
414.4097 1.5 1
415.3476 3.0 2
415.7733 1.0 1
416.3375 1.5 1
417.3742 2.0 1
417.9377 0.5 1
418.2881 1.0 1
419.3455 2.0 1
420.3328 1.0 1
421.3287 3.0 2
422.4816 0.5 1
423.3294 1.0 1
424.3849 2.0 1
425.3478 1.0 1
426.3422 1.0 1
427.4168 3.5 2
427.8913 0.5 1
428.3123 0.5 1
428.9663 0.5 1
429.3625 3.5 2
430.3907 1.5 1
431.3316 2.5 1
432.3636 2.0 1
433.3021 1.0 1
434.3169 1.0 1
435.3552 0.5 1
435.6793 0.5 1
436.1040 0.5 1
437.2303 1.5 1
439.5097 2.5 1
440.3632 0.5 1
441.3750 1.5 1
442.3429 1.0 1
442.8498 0.5 1
443.3569 2.0 1
444.4361 1.5 1
445.3547 2.0 1
446.3156 1.0 1
447.3493 3.0 2
448.3596 3.0 2
449.3522 1.5 1
450.4652 2.5 1
451.3292 1.5 1
452.2339 1.0 1
454.3828 0.5 1
455.4105 0.5 1
457.3779 1.0 1
458.1836 1.5 1
458.9881 1.0 1
459.3724 1.0 1
460.3714 3.0 2
461.3582 3.5 2
463.3689 2.0 1
464.3548 1.0 1
465.3822 1.0 1
466.2431 1.0 1
466.7114 0.5 1
469.2828 1.0 1
471.3090 1.0 1
471.7217 0.5 1
472.0357 0.5 1
472.3731 0.5 1
473.3511 2.5 1
474.3535 1.0 1
475.3646 3.0 2
476.4119 1.5 1
476.8989 0.5 1
477.3863 3.0 2
477.7646 0.5 1
478.3382 1.0 1
479.4208 2.5 1
480.4014 0.5 1
480.8005 0.5 1
481.5286 0.5 1
482.4102 0.5 1
483.5084 1.5 1
484.4468 0.5 1
485.3978 1.5 1
487.3678 6.0 3
488.3553 1.5 1
488.9352 1.0 1
489.4030 3.0 2
490.4202 3.0 2
491.4127 2.5 1
492.4042 2.0 1
493.4057 2.0 1
494.3725 1.0 1
495.4326 0.5 1
497.3770 1.0 1
498.4881 2.0 1
499.3851 0.5 1
500.4385 0.5 1
501.3732 1.5 1
501.8529 0.5 1
502.3808 1.0 1
503.3853 3.0 2
504.3508 1.5 1
505.4335 5.0 3
505.9392 0.5 1
506.3548 2.0 1
507.4480 8.0 4
508.0490 0.5 1
508.4473 1.0 1
509.4650 2.0 1
510.3929 1.0 1
511.4518 2.0 1
512.5361 1.5 1
513.4123 2.0 1
514.1738 0.5 1
515.3856 2.0 1
515.8384 0.5 1
516.3736 1.0 1
517.3961 1.5 1
518.3221 1.0 1
518.8951 0.5 1
519.3953 1.0 1
520.3964 1.0 1
521.3618 0.5 1
523.4727 2.0 1
524.7291 0.5 1
525.4563 24.0 12
526.4598 6.0 3
527.4430 11.0 6
527.5660 1.5 1
528.4519 5.0 3
529.4554 4.0 2
530.4106 1.5 1
531.3636 2.0 1
531.8914 0.5 1
532.4564 2.0 1
533.3989 1.0 1
534.4381 1.5 1
535.4164 0.5 1
536.3552 2.0 1
537.4996 0.5 1
538.6299 0.5 1
539.0525 0.5 1
541.3671 2.0 1
542.3392 0.5 1
542.9753 1.0 1
543.4534 16.0 8
544.4449 7.0 4
545.4793 11.5 6
546.4491 4.0 2
547.4968 3.0 2
547.8643 0.5 1
548.4473 1.0 1
549.4446 0.5 1
550.3779 1.5 1
551.4963 4.5 2
552.4937 4.0 2
553.4679 2.5 1
554.3920 1.5 1
555.4598 0.5 1
555.9647 1.0 1
556.9372 0.5 1
557.4156 3.5 2
557.8600 0.5 1
558.5051 1.5 1
559.3943 2.0 1
560.4596 3.0 2
561.4699 2.0 1
561.9393 0.5 1
562.4472 1.0 1
563.4888 1.0 1
563.9974 0.5 1
564.4551 1.0 1
565.4733 0.5 1
565.9318 0.5 1
566.2630 0.5 1
567.4443 1.5 1
568.4309 0.5 1
569.4590 1.0 1
570.4304 1.0 1
571.4315 2.0 1
572.4505 3.0 2
573.4844 2.0 1
574.4763 3.0 2
575.5034 9.0 5
575.9102 0.5 1
576.4885 8.0 4
577.4852 2.0 1
579.4168 2.0 1
580.0808 1.0 1
580.6031 1.0 1
581.4398 3.0 2
582.4816 1.5 1
583.4513 1.0 1
584.4906 1.5 1
585.4964 2.0 1
586.4684 1.0 1
586.9743 0.5 1
587.4932 2.5 1
589.4999 2.0 1
589.9355 0.5 1
590.9242 1.0 1
591.5100 3.0 2
592.1509 2.5 1
595.1747 1.5 1
595.7206 4.5 2
596.0405 2.0 1
596.2758 2.0 1
596.7021 3.5 2
596.9022 6.5 3
597.1487 2.5 1
597.3189 2.5 1
597.4459 17.0 9
597.6008 5.5 3
597.8073 14.0 7
597.9312 4.5 2
598.0911 11.0 6
598.2315 12.5 6
598.3752 6.5 3
598.5133 8.5 4
598.6587 9.0 5
598.8585 12.0 6
598.9900 8.0 4
599.1216 6.0 3
599.2479 10.0 5
599.4620 1550.5 797
599.6635 4.5 2
599.8089 21.0 11
599.9607 25.5 13
600.1889 21.5 11
600.4784 879.0 452
600.8831 38.5 20
601.0234 9.0 5
601.1923 21.5 11
601.4677 1943.0 999
601.8453 23.0 12
602.0693 9.5 5
602.2360 17.0 9
602.3411 6.5 3
602.4962 1253.0 644
602.8325 9.0 5
603.0167 7.5 4
603.1492 21.0 11
603.2848 9.5 5
603.5109 363.0 187
603.8269 14.5 7
603.9972 9.5 5
604.1251 3.0 2
604.2847 12.0 6
604.5192 42.0 22
604.7306 9.0 5
604.8717 10.5 5
605.0482 14.0 7
605.3046 6.0 3
605.5306 11.0 6
605.7098 2.5 1
605.8560 5.0 3
606.0643 5.5 3
606.2984 3.0 2
606.4564 7.0 4
606.6457 2.0 1
606.7710 4.0 2
606.9885 4.0 2
607.2128 3.0 2
607.3856 5.0 3
607.5559 2.0 1
607.6616 1.5 1
607.9056 4.0 2
608.2028 1.5 1
608.7311 2.0 1
609.1141 1.5 1
609.3027 5.5 3
609.7221 2.5 1
609.8411 3.0 2
611.4023 1.5 1
611.5082 2.0 1
612.4354 1.5 1
613.5047 3.0 2
613.6782 2.0 1
615.2874 1.5 1
615.4993 21.0 11
615.8054 1.5 1
616.4905 6.5 3
616.6029 1.5 1
617.3799 3.5 2
617.4993 10.0 5
617.6935 1.5 1
618.4923 7.0 4
619.5313 3.5 2
620.4779 1.5 1
622.8086 2.5 1
623.2149 1.5 1
624.4719 2.5 1
625.5126 2.0 1
627.5320 8.0 4
628.5248 3.5 2
629.4935 3.5 2
630.4534 1.5 1
631.4890 1.5 1
634.4280 5.5 3
635.3653 3.0 2
636.0809 3.0 2
636.8552 2.5 1
637.4634 1.5 1
638.2207 3.0 2
639.1273 0.5 1
639.7770 1.0 1
640.9829 1.0 1
643.5112 3.0 2
644.5461 2.0 1
646.0695 2.0 1
647.9692 0.5 1
648.3918 1.0 1
649.2056 3.0 2
650.4703 1.5 1
652.2148 1.0 1
653.2818 0.5 1
653.6376 0.5 1
654.0483 1.0 1
656.5565 1.0 1
657.4733 5.0 3
658.3378 4.0 2
659.4991 2.0 1
660.0319 0.5 1
660.6649 5.0 3
661.4564 1.0 1
662.2347 3.0 2
663.2684 0.5 1
664.0040 1.5 1
664.9766 2.5 1
666.2501 0.5 1
667.1072 1.0 1
668.4051 2.5 1
669.5433 1.0 1
670.5528 3.0 2
671.7619 4.0 2
672.4836 1.0 1
673.4836 2.0 1
674.4984 1.0 1
675.3608 4.5 2
676.8922 0.5 1
677.5470 2.5 1
678.5508 1.0 1
679.5136 0.5 1
680.2953 2.0 1
681.0637 0.5 1
681.6366 0.5 1
682.4056 1.0 1
682.8113 0.5 1
683.1891 1.0 1
684.3581 2.0 1
685.5141 1.0 1
686.6694 4.0 2
687.6586 3.5 2
688.6367 2.0 1
689.4870 1.0 1
690.7248 0.5 1
691.5975 1.5 1
692.2171 0.5 1
692.6680 0.5 1
693.3727 0.5 1
694.0638 1.0 1
694.6422 0.5 1
696.5626 0.5 1
697.5521 1.0 1
698.4575 1.5 1
699.4023 4.0 2
700.5225 3.0 2
701.5526 2.0 1
702.7799 0.5 1
703.5607 1.0 1
704.1573 0.5 1
705.1664 0.5 1
707.7422 1.0 1
708.8821 0.5 1
710.0515 0.5 1
710.6045 2.0 1
711.6789 0.5 1
712.4333 2.5 1
713.6133 1.5 1
714.4955 1.0 1
715.6409 1.0 1
716.5363 1.0 1
717.2029 0.5 1
719.6857 0.5 1
720.2603 0.5 1
720.5621 0.5 1
723.5763 1.0 1
724.6525 2.5 1
725.6732 1.0 1
727.6072 1.0 1
728.5897 1.5 1
729.6016 1.0 1
729.9922 0.5 1
730.5890 2.0 1
731.1354 0.5 1
732.1927 0.5 1
732.5693 0.5 1
735.0640 1.0 1
736.6326 0.5 1
737.5920 1.0 1
738.5521 0.5 1
739.6001 0.5 1
740.5876 2.5 1
741.6107 1.0 1
742.1358 0.5 1
742.5953 3.0 2
743.6060 2.0 1
746.1962 0.5 1
748.8018 0.5 1
750.3997 0.5 1
751.6224 1.5 1
752.4837 1.0 1
753.6739 1.0 1
754.4899 1.0 1
755.5908 6.0 3
756.6091 4.0 2
757.6035 1.5 1
758.2521 0.5 1
758.6281 1.0 1
759.3878 0.5 1
759.7714 0.5 1
760.5538 0.5 1
765.5528 3.0 2
766.5752 1.0 1
767.5837 1.0 1
768.4294 0.5 1
768.9341 0.5 1
769.6399 8.5 4
770.1520 1.0 1
770.6546 5.5 3
771.6461 2.0 1
772.6205 0.5 1
773.3053 0.5 1
773.7719 1.5 1
774.7203 0.5 1
777.7186 1.0 1
778.8390 0.5 1
779.6411 1.5 1
780.6281 1.5 1
781.6506 2.0 1
783.1782 0.5 1
783.6196 11.0 6
784.6373 3.0 2
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