MassBank Record: MSBNK-Chubu_Univ-UT000521
ACCESSION: MSBNK-Chubu_Univ-UT000521
RECORD_TITLE: Triacylglycerol 18:2-18:2-18:2; 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$NAME: Triacylglycerol 18:2-18:2-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C57H98O6
CH$EXACT_MASS: 878.73634
CH$SMILES: C(CCCC)CCCCCC=CCC=CCCC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COC(CCC=CCC=CCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C57H98O6/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/h31-36,40-45,54H,4-30,37-39,46-53H2,1-3H3/b34-31-,35-32-,36-33-,43-40-,44-41-,45-42-
CH$LINK: INCHIKEY
AENKZDZJGNAFQJ-AGIWQJESSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 56.287666 min
AC$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 599.453613
MS$FOCUSED_ION: PRECURSOR_M/Z 896.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0f6t-0011096010-079b5be6e57e907d8355
PK$ANNOTATION: m/z num type mass error(ppm)
337.2612 1 [{18:2}-OH]+ 337.27427 -38.751844307683
599.4501 1 [{18:2-18:2}-OH]+ 599.50394 -89.8075832494493
896.7094 1 [M+NH4]+ 896.77072 -68.3786821229214
896.8335 1 [M+NH4]+ 896.77072 70.0067459829366
PK$NUM_PEAK: 827
PK$PEAK: m/z int. rel.int.
200.1466 1.0 1
201.1502 3.0 1
202.2273 0.5 1
203.1877 1.5 1
203.7987 0.5 1
204.1734 0.5 1
204.6250 0.5 1
205.1730 6.0 3
206.2057 1.5 1
207.1704 3.0 1
208.1747 1.0 1
209.1375 5.0 2
209.9513 0.5 1
211.1476 1.5 1
212.0978 1.0 1
213.1283 1.0 1
214.1534 1.0 1
215.1653 2.0 1
216.1717 0.5 1
217.1857 3.0 1
217.7173 0.5 1
218.1876 2.0 1
218.5792 0.5 1
219.2050 1.5 1
220.2379 3.5 2
221.2231 1.0 1
221.7569 0.5 1
222.1996 2.0 1
223.1304 1.5 1
223.7306 0.5 1
224.1311 0.5 1
225.1503 1.0 1
226.1427 2.5 1
227.1511 2.0 1
227.7769 0.5 1
228.2242 1.5 1
228.8204 0.5 1
229.1810 2.0 1
231.1996 1.5 1
232.6428 0.5 1
233.2147 2.0 1
233.6892 0.5 1
234.2133 1.0 1
234.8283 0.5 1
235.1442 2.0 1
236.0441 1.0 1
237.1817 4.0 2
238.2262 1.5 1
239.2678 3.5 2
240.1998 2.0 1
241.1806 6.5 3
242.3608 3.0 1
243.1993 30.0 14
243.8397 1.0 1
244.2068 4.5 2
245.2092 51.5 25
246.2189 8.0 4
247.2022 10.5 5
249.1957 3.5 2
250.1096 3.0 1
250.6588 1.0 1
251.2101 1.0 1
251.7365 1.0 1
252.3826 2.0 1
253.2083 1.0 1
253.7709 0.5 1
255.1930 2.0 1
256.1819 1.0 1
257.1576 4.0 2
258.2729 3.0 1
259.2015 12.0 6
261.2066 67.0 32
262.2080 19.0 9
263.2239 129.5 62
264.2230 15.0 7
265.2336 12.0 6
266.2512 3.0 1
268.3813 1.0 1
269.1801 1.5 1
270.1824 0.5 1
270.7107 0.5 1
271.2219 2.0 1
271.8307 1.0 1
272.2148 1.0 1
272.5638 0.5 1
273.2095 3.0 1
274.2194 0.5 1
275.2113 4.5 2
276.2446 1.0 1
277.2021 3.0 1
278.1910 1.5 1
279.2159 2.5 1
280.2398 4.5 2
281.2086 3.0 1
281.9993 1.5 1
283.2340 4.0 2
284.3058 1.5 1
285.2244 1.5 1
286.2501 1.5 1
287.2172 1.0 1
288.0981 3.0 1
289.2142 5.0 2
290.2528 1.5 1
291.2144 1.0 1
291.7264 0.5 1
292.4554 1.5 1
293.2399 3.5 2
294.2191 1.0 1
294.7336 0.5 1
295.2302 1.0 1
296.2277 1.5 1
297.2138 2.0 1
299.2295 4.0 2
300.1170 1.0 1
300.8223 0.5 1
301.2310 7.5 4
303.2417 4.0 2
304.2417 3.0 1
305.2184 3.0 1
305.7456 0.5 1
306.3076 0.5 1
307.1586 2.0 1
307.6866 0.5 1
309.3739 2.5 1
310.3283 1.5 1
310.8315 0.5 1
311.2332 5.5 3
312.2585 1.0 1
312.6561 0.5 1
313.2376 2.5 1
313.7173 0.5 1
314.2486 1.0 1
315.2555 2.5 1
317.2331 33.0 16
318.2304 8.0 4
319.2498 69.0 33
320.2471 6.0 3
321.2479 4.0 2
322.2499 6.5 3
323.2339 1.0 1
324.2647 1.0 1
325.2489 2.0 1
326.2878 1.0 1
327.2993 1.0 1
328.3074 1.0 1
329.2103 1.0 1
329.7837 0.5 1
330.2749 1.0 1
331.2438 2.0 1
332.3176 5.0 2
333.2152 3.0 1
335.2317 4.5 2
336.2492 3.5 2
337.2612 97.5 47
338.2656 24.0 12
338.5337 1.5 1
339.2725 34.5 17
340.2852 7.0 3
343.2689 2.5 1
344.2418 1.0 1
344.6790 0.5 1
345.2589 6.5 3
345.7700 1.5 1
346.2713 1.5 1
347.2803 5.0 2
348.6107 2.5 1
349.2668 1.0 1
350.3750 1.5 1
350.8195 0.5 1
351.2571 4.0 2
351.9536 0.5 1
352.2651 0.5 1
352.5667 0.5 1
352.9387 0.5 1
353.2707 1.0 1
353.8496 1.0 1
354.5399 1.5 1
355.2796 3.0 1
356.2861 1.0 1
357.2874 3.0 1
357.7733 1.0 1
358.2799 0.5 1
359.2670 3.0 1
360.3707 4.0 2
361.2656 1.0 1
361.9122 1.0 1
362.6612 0.5 1
363.2733 1.0 1
364.3047 1.0 1
364.8159 0.5 1
365.2302 2.0 1
366.1568 2.0 1
367.2744 1.0 1
368.2755 2.0 1
369.3295 1.0 1
371.2886 3.5 2
372.3402 1.0 1
373.3327 1.5 1
374.3110 1.0 1
375.3164 2.0 1
376.3492 1.0 1
376.7129 0.5 1
377.2743 1.0 1
378.2129 2.5 1
379.2841 1.0 1
379.7743 0.5 1
380.3798 2.0 1
381.3411 2.0 1
383.2689 3.5 2
384.3268 1.0 1
385.3036 2.0 1
386.3463 3.5 2
387.3322 6.5 3
387.9672 0.5 1
388.3223 3.0 1
389.2802 5.0 2
389.8044 0.5 1
390.3648 2.0 1
391.2566 2.0 1
392.3668 3.0 1
393.2751 2.5 1
395.3154 2.0 1
396.4233 1.0 1
397.2686 6.0 3
398.3819 0.5 1
399.3657 1.0 1
400.3078 1.0 1
401.3154 2.0 1
401.8358 1.0 1
402.4138 1.5 1
403.3210 2.0 1
404.2813 1.0 1
405.2852 5.0 2
406.2592 1.0 1
406.6963 0.5 1
407.3373 1.5 1
408.3176 0.5 1
408.6747 0.5 1
409.3786 1.0 1
410.3162 1.0 1
410.6253 0.5 1
411.3526 1.5 1
412.3233 1.5 1
412.7764 0.5 1
413.3640 1.0 1
414.3225 1.0 1
415.3694 1.5 1
416.3521 2.0 1
417.3297 3.5 2
418.2771 1.0 1
418.7153 0.5 1
419.3290 1.5 1
420.3712 0.5 1
420.8324 0.5 1
421.3203 2.5 1
422.8008 1.0 1
423.3294 1.0 1
424.2994 0.5 1
425.3257 1.0 1
426.2759 0.5 1
427.3377 3.0 1
428.2791 2.5 1
429.3656 1.0 1
430.3980 1.0 1
431.3505 5.0 2
431.9768 0.5 1
432.3775 1.0 1
432.9232 0.5 1
433.3216 4.0 2
433.7480 0.5 1
435.3329 2.0 1
435.7016 0.5 1
436.2941 0.5 1
436.6185 0.5 1
437.3348 1.0 1
438.2198 1.0 1
439.3750 3.5 2
439.8578 0.5 1
440.3070 1.0 1
441.3975 1.0 1
441.9263 0.5 1
442.3541 1.0 1
443.3682 1.0 1
443.8870 0.5 1
444.3552 1.0 1
445.3433 1.0 1
445.7841 0.5 1
446.4325 1.5 1
447.3766 2.0 1
447.8213 0.5 1
448.3766 0.5 1
448.8302 0.5 1
449.3408 1.0 1
450.0107 0.5 1
450.4727 1.5 1
451.4259 2.0 1
453.3448 1.0 1
454.3333 1.5 1
455.3839 3.0 1
456.3822 0.5 1
457.3893 1.0 1
458.3288 0.5 1
459.3265 1.5 1
460.3197 3.0 1
460.8195 0.5 1
461.3311 2.0 1
462.3448 2.5 1
462.7755 0.5 1
463.3654 2.5 1
464.1529 1.0 1
465.3591 1.0 1
466.3818 1.0 1
467.3980 1.5 1
468.4017 0.5 1
469.4182 1.5 1
470.1415 0.5 1
470.6641 0.5 1
471.3438 2.0 1
471.7798 0.5 1
472.3964 1.0 1
473.3674 2.5 1
474.3418 1.0 1
475.3727 5.5 3
475.8589 0.5 1
476.3788 2.0 1
477.3755 2.0 1
478.3546 2.5 1
479.3927 1.0 1
481.3407 1.0 1
482.2221 1.0 1
483.3985 1.5 1
483.9284 0.5 1
485.3369 2.0 1
486.5349 0.5 1
487.3965 6.5 3
488.3553 3.0 1
489.3763 4.0 2
489.9006 1.0 1
490.4044 2.0 1
490.7720 1.0 1
491.3712 2.0 1
492.2795 4.0 2
493.4087 1.0 1
494.3725 1.0 1
495.4922 0.5 1
496.5654 1.5 1
497.3412 1.5 1
499.4130 3.0 1
500.4505 1.0 1
501.3732 7.0 3
502.3688 2.0 1
502.8369 1.0 1
503.4013 3.0 1
504.4264 3.5 2
505.4215 6.5 3
506.9393 0.5 1
507.4368 11.5 6
508.4111 1.5 1
508.8699 0.5 1
509.4861 1.0 1
510.4110 2.0 1
511.1915 1.0 1
511.7848 0.5 1
513.3667 1.0 1
513.9918 0.5 1
514.3317 1.0 1
515.3967 3.0 1
516.3837 3.0 1
517.4098 4.0 2
518.4196 2.0 1
519.0171 0.5 1
519.4267 3.5 2
520.4147 1.0 1
521.3984 1.0 1
522.4504 1.0 1
523.4189 14.5 7
524.4507 5.0 2
525.4392 17.0 8
526.4306 8.0 4
527.4861 5.0 2
528.4067 3.0 1
529.3959 3.0 1
530.3634 3.0 1
531.3704 2.5 1
532.3854 1.0 1
532.7932 0.5 1
533.3989 2.0 1
533.9865 1.0 1
534.8466 0.5 1
535.4101 1.0 1
535.9368 0.5 1
537.3806 2.5 1
538.3979 1.5 1
539.4380 2.0 1
540.3834 1.0 1
541.4396 8.5 4
542.4047 2.0 1
543.4707 20.0 10
544.4435 12.5 6
545.4154 5.5 3
546.4741 1.0 1
547.4305 4.0 2
548.3532 0.5 1
549.4497 12.0 6
550.4832 32.0 15
551.4520 8.0 4
553.5562 7.0 3
554.8922 0.5 1
555.4346 0.5 1
556.5203 2.0 1
557.0004 0.5 1
557.4680 1.0 1
558.0497 0.5 1
558.4419 2.0 1
558.9354 0.5 1
559.4342 2.5 1
559.9739 0.5 1
560.4617 2.0 1
561.4445 1.5 1
562.3392 1.0 1
563.4394 4.5 2
564.4615 3.0 1
565.4987 1.0 1
566.1992 0.5 1
567.5058 1.0 1
568.2905 0.5 1
569.4654 2.0 1
570.0532 0.5 1
570.4688 1.0 1
571.4552 5.0 2
572.4719 1.0 1
573.4651 14.0 7
574.4512 6.5 3
575.4477 2.0 1
576.4457 3.0 1
576.8614 0.5 1
577.4582 2.5 1
578.5901 1.5 1
578.9980 0.5 1
579.4361 2.0 1
580.4869 2.0 1
581.4743 4.5 2
581.8746 0.5 1
582.4623 2.0 1
583.5288 1.5 1
584.5381 1.0 1
585.4729 5.5 3
586.4965 3.0 1
587.0391 0.5 1
588.4929 1.5 1
589.0385 0.5 1
589.6462 4.0 2
591.0153 1.0 1
592.9824 1.5 1
595.0551 3.0 1
595.3707 2.0 1
595.4752 2.0 1
595.8967 6.0 3
596.0862 4.0 2
596.2968 3.5 2
596.4164 9.0 4
596.6070 6.0 3
596.7575 5.5 3
596.9558 8.0 4
597.2181 10.0 5
597.4627 406.5 196
597.7977 12.0 6
597.9484 15.5 7
598.1421 9.5 5
598.2696 4.0 2
598.4699 210.0 101
598.6865 5.5 3
598.8129 10.0 5
598.9554 23.5 11
599.1109 9.5 5
599.4501 2073.0 999
599.8755 41.0 20
600.0640 11.0 5
600.2372 4.0 2
600.4778 1038.5 500
600.7729 12.0 6
601.0631 6.5 3
601.1797 13.0 6
601.4940 666.0 321
601.7152 8.5 4
601.8520 13.0 6
602.1159 7.0 3
602.2557 6.0 3
602.5033 163.0 79
602.7586 6.5 3
602.9252 12.5 6
603.0377 2.5 1
603.2209 7.0 3
603.3757 8.5 4
603.5106 55.0 27
603.6558 2.5 1
603.8146 7.0 3
603.9919 6.5 3
604.2085 1.5 1
604.4678 10.0 5
604.8008 2.0 1
604.9237 4.5 2
605.2223 1.5 1
605.3551 6.0 3
605.5088 4.0 2
606.0080 5.5 3
606.1447 1.5 1
606.9446 3.0 1
607.0611 2.0 1
607.1864 1.5 1
607.4239 2.0 1
609.2595 2.0 1
609.8511 2.0 1
610.9258 1.5 1
611.4994 3.0 1
613.4649 10.5 5
614.3582 2.0 1
614.5097 6.0 3
615.4880 10.0 5
616.4954 5.5 3
616.7625 1.5 1
617.4822 18.0 9
617.9198 1.5 1
618.5131 7.0 3
619.4913 2.0 1
622.4655 6.5 3
623.4020 2.0 1
623.5067 6.0 3
624.0037 1.5 1
624.4880 5.0 2
625.4818 16.5 8
626.4960 3.0 1
627.5094 2.0 1
628.6835 4.0 2
630.4310 6.0 3
631.7447 1.0 1
632.4716 1.0 1
632.9362 2.0 1
633.5650 3.0 1
635.6681 11.5 6
637.1965 2.0 1
638.1924 5.5 3
639.1001 1.0 1
640.2016 3.0 1
641.5659 1.0 1
643.4659 2.0 1
644.4917 2.0 1
645.6000 2.0 1
647.7551 3.5 2
648.7566 2.0 1
649.5239 1.5 1
650.0152 1.0 1
650.5067 3.0 1
651.5518 3.0 1
652.2886 2.5 1
653.0219 0.5 1
653.6650 4.0 2
654.3756 5.0 2
655.5143 1.5 1
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657.5263 4.5 2
658.0115 0.5 1
658.5748 1.0 1
659.3960 2.0 1
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660.4584 1.0 1
661.2017 0.5 1
661.8169 1.5 1
663.4753 1.0 1
663.9028 0.5 1
664.9794 0.5 1
665.6422 0.5 1
666.4298 0.5 1
667.5361 1.0 1
668.5047 3.0 1
669.4879 1.0 1
670.6938 1.5 1
671.4912 2.0 1
672.4784 4.0 2
673.5420 2.5 1
674.5123 0.5 1
675.1869 1.0 1
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679.4716 1.0 1
680.1138 1.0 1
680.6515 2.0 1
681.5143 2.0 1
682.4518 5.0 2
683.5250 1.5 1
684.7153 1.0 1
685.5422 1.5 1
686.5799 1.0 1
687.5680 2.5 1
689.8526 1.5 1
691.7172 2.0 1
693.3728 1.0 1
693.9509 0.5 1
694.5293 1.5 1
695.4656 1.5 1
696.6050 2.0 1
697.4955 1.0 1
698.0897 0.5 1
698.5424 1.0 1
699.5332 1.0 1
700.6808 1.0 1
701.0493 0.5 1
701.5242 1.0 1
703.6743 0.5 1
704.6973 0.5 1
705.3085 0.5 1
706.5036 0.5 1
707.5570 1.0 1
708.6399 1.0 1
709.6141 3.0 1
710.5653 1.0 1
711.5646 1.5 1
712.4552 1.5 1
713.0650 0.5 1
713.6371 2.5 1
714.5241 1.5 1
715.5764 1.0 1
716.1423 0.5 1
717.6762 0.5 1
718.2979 1.5 1
718.9246 0.5 1
721.5901 1.0 1
722.6044 0.5 1
723.6122 1.0 1
724.6027 2.0 1
725.5543 2.0 1
726.5606 1.0 1
727.5061 1.0 1
728.0117 0.5 1
728.5607 0.5 1
728.8643 0.5 1
729.5872 1.0 1
730.3443 1.5 1
731.1934 0.5 1
732.9316 0.5 1
734.8028 1.0 1
735.6012 1.0 1
736.0806 0.5 1
736.5454 0.5 1
737.5110 3.5 2
738.6902 1.0 1
739.6728 1.0 1
740.1243 0.5 1
740.5662 1.5 1
741.5962 1.5 1
742.1503 0.5 1
743.6242 0.5 1
745.0704 0.5 1
745.6406 0.5 1
749.5638 1.0 1
750.5022 0.5 1
751.5367 2.0 1
752.4397 0.5 1
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754.1149 0.5 1
754.5634 2.0 1
755.1591 1.0 1
755.6301 2.0 1
756.5539 2.0 1
757.5225 1.0 1
757.9573 0.5 1
758.5985 1.0 1
759.5501 0.5 1
760.8491 0.5 1
762.2971 0.5 1
762.7702 0.5 1
763.5887 1.5 1
764.6568 1.0 1
765.5439 2.5 1
766.3529 1.0 1
767.5997 12.5 6
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//
