ACCESSION: MSBNK-Chubu_Univ-UT000520
RECORD_TITLE: Triacylglycerol 18:1-18:1-18:2; 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$NAME: Triacylglycerol 18:1-18:1-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C57H102O6
CH$EXACT_MASS: 882.76764
CH$SMILES: C(CCCC)CCCCCC=CCC=CCCC(=O)OCC(OC(=O)CCC=CCCCCCCCCCCCCC)COC(CCC=CCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C57H102O6/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/h31,34,40-45,54H,4-30,32-33,35-39,46-53H2,1-3H3/b34-31-,43-40-,44-41-,45-42-
CH$LINK: INCHIKEY
DWSYDIFXHASAJD-HIWPVBICSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 61.543167 min
AC$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$FOCUSED_ION: PRECURSOR_M/Z 900.8
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0udi-0000009000-98f00d8959a30e1977f9
PK$ANNOTATION: m/z num type mass error(ppm)
337.2633 1 [{18:2}-OH]+ 337.27427 -32.5254576934854
339.2761 1 [{18:1}-OH]+ 339.28992 -40.732126672109
601.2353 1 [{18:1-18:2}-OH]+ 601.51959 -472.619686417764
601.4635 1 [{18:1-18:2}-OH]+ 601.51959 -93.2471708860557
601.6974 1 [{18:1-18:2}-OH]+ 601.51959 295.601345252982
601.8010 1 [{18:1-18:2}-OH]+ 601.51959 467.831812427008
603.3129 1 [{18:1-18:1}-OH]+ 603.53524 -368.396052565267
603.4993 1 [{18:1-18:1}-OH]+ 603.53524 -59.5491325412846
603.7289 1 [{18:1-18:1}-OH]+ 603.53524 320.876043625736
603.8332 1 [{18:1-18:1}-OH]+ 603.53524 493.691138896859
900.7257 1 [M+NH4]+ 900.80202 -84.7244991746463
900.8485 1 [M+NH4]+ 900.80202 51.5984633337901
PK$NUM_PEAK: 658
PK$PEAK: m/z int. rel.int.
201.9153 0.5 1
203.1706 2.0 1
204.1581 0.5 1
205.1742 3.0 1
206.1980 0.5 1
207.1832 1.0 1
208.0897 1.0 1
209.1220 0.5 1
209.6488 0.5 1
210.1452 0.5 1
211.8873 0.5 1
213.1752 0.5 1
214.2200 1.0 1
215.1535 1.0 1
217.1726 1.0 1
218.1441 1.0 1
219.1548 3.0 1
221.2211 2.0 1
222.2356 0.5 1
223.1677 1.5 1
224.1632 0.5 1
225.2387 0.5 1
227.1793 0.5 1
230.1993 0.5 1
231.1996 0.5 1
232.2101 0.5 1
235.1401 2.0 1
236.1510 0.5 1
237.2260 1.0 1
237.8985 0.5 1
238.7333 0.5 1
241.1634 1.0 1
242.4538 0.5 1
243.1690 3.5 2
244.7184 0.5 1
245.2094 40.0 19
246.2164 6.0 3
247.2291 8.5 4
248.2150 2.0 1
249.1522 1.0 1
250.2098 2.0 1
251.1274 4.0 2
252.5953 0.5 1
254.2573 0.5 1
256.2333 0.5 1
257.2070 1.0 1
259.1728 1.0 1
260.2427 0.5 1
260.6661 0.5 1
263.2210 76.0 37
263.5614 1.5 1
264.2224 8.0 4
265.2421 91.0 44
266.2423 13.0 6
268.4632 1.5 1
269.1889 0.5 1
270.0504 0.5 1
271.1867 1.0 1
272.2016 0.5 1
273.0362 2.5 1
273.5548 0.5 1
274.2460 0.5 1
274.6806 0.5 1
275.2222 1.0 1
276.8145 0.5 1
277.1976 1.0 1
278.2326 1.0 1
279.2482 2.5 1
280.2547 1.5 1
281.1158 0.5 1
282.2751 3.5 2
282.6891 0.5 1
283.2385 1.5 1
284.2667 1.5 1
285.2515 0.5 1
285.8758 0.5 1
286.5117 2.5 1
287.2308 1.0 1
288.1253 1.0 1
289.2224 2.5 1
289.9458 0.5 1
291.2675 2.5 1
292.2570 0.5 1
293.3290 2.0 1
294.2069 1.5 1
294.6969 0.5 1
295.1153 1.0 1
295.8515 1.0 1
296.6118 0.5 1
296.9623 0.5 1
299.4310 0.5 1
299.8666 0.5 1
301.2438 4.0 2
302.2123 1.0 1
303.2883 1.0 1
304.2215 0.5 1
305.1779 1.5 1
307.1093 3.0 1
308.6360 0.5 1
309.1284 1.5 1
310.6993 0.5 1
311.2470 1.0 1
312.2585 1.0 1
313.3381 1.5 1
314.3340 0.5 1
317.2551 1.5 1
318.0166 2.5 1
319.2459 26.0 12
320.2533 10.0 5
321.2603 9.0 4
322.2768 4.0 2
323.2724 1.0 1
324.2416 2.5 1
325.2393 0.5 1
327.2024 0.5 1
329.3463 1.0 1
330.7178 0.5 1
331.2536 0.5 1
331.9751 0.5 1
332.5509 0.5 1
333.2641 1.5 1
334.5915 1.5 1
335.2120 1.5 1
335.7024 0.5 1
336.2839 2.0 1
337.2633 28.0 13
338.2677 3.5 2
339.2761 105.0 50
340.2785 35.0 17
343.5071 1.0 1
344.2142 4.5 2
345.1133 3.0 1
347.4547 3.0 1
348.2636 1.5 1
349.3108 2.5 1
350.1846 1.5 1
351.2508 1.5 1
352.2450 0.5 1
352.7074 1.0 1
353.2908 1.0 1
353.9554 0.5 1
354.2879 0.5 1
355.4604 2.0 1
356.2963 0.5 1
356.6197 0.5 1
357.2570 0.5 1
360.5028 0.5 1
361.3318 1.0 1
362.4064 1.0 1
363.2325 1.0 1
365.2762 1.0 1
367.3411 2.0 1
368.3064 1.0 1
369.2832 1.0 1
370.8694 1.0 1
372.4435 1.0 1
373.3534 0.5 1
373.8501 1.5 1
374.3679 0.5 1
377.3028 2.0 1
379.2632 1.0 1
380.2962 1.0 1
381.4300 1.0 1
381.9268 0.5 1
382.2931 1.0 1
383.3302 0.5 1
385.3491 1.5 1
386.8606 0.5 1
387.3768 1.0 1
388.1992 1.0 1
389.3394 1.0 1
390.2273 0.5 1
390.8410 0.5 1
391.3387 1.0 1
392.2925 1.0 1
393.1891 2.0 1
394.3100 0.5 1
395.4130 1.5 1
397.4100 0.5 1
397.8477 0.5 1
398.4460 0.5 1
399.3442 0.5 1
400.4042 0.5 1
400.9723 0.5 1
401.3959 2.0 1
403.3667 1.0 1
405.3046 1.5 1
406.3077 0.5 1
407.9390 0.5 1
408.3122 1.0 1
409.3244 0.5 1
411.3634 1.0 1
412.3740 0.5 1
413.3749 1.0 1
415.3040 1.0 1
416.3521 1.0 1
417.3770 2.0 1
417.9268 0.5 1
418.3538 0.5 1
419.3509 1.0 1
420.3658 3.0 1
421.3232 1.5 1
423.6489 1.0 1
426.4085 0.5 1
429.3878 1.0 1
430.3980 0.5 1
431.3761 0.5 1
432.6002 0.5 1
433.3118 4.0 2
434.3783 1.0 1
435.3441 0.5 1
437.5924 0.5 1
439.3526 1.0 1
440.5037 1.0 1
441.3862 0.5 1
443.3231 0.5 1
445.3659 0.5 1
445.8972 0.5 1
446.4626 0.5 1
447.2663 3.0 1
449.3465 1.0 1
451.2382 0.5 1
457.3435 1.0 1
458.3517 0.5 1
459.3839 1.0 1
460.4059 0.5 1
461.4001 1.0 1
462.4147 1.5 1
463.3515 1.5 1
463.9049 0.5 1
464.6779 0.5 1
466.4223 0.5 1
466.8734 0.5 1
467.4173 0.5 1
471.3845 0.5 1
473.3453 1.0 1
474.1319 0.5 1
475.3802 1.0 1
476.2912 0.5 1
477.3405 2.0 1
478.3382 1.5 1
481.1645 0.5 1
485.1128 1.0 1
486.4128 1.5 1
489.3852 1.0 1
490.4162 0.5 1
491.4127 2.5 1
492.3745 1.0 1
493.3790 1.0 1
503.4414 3.0 1
504.3248 3.0 1
505.4335 1.0 1
506.4030 1.0 1
507.4457 0.5 1
509.4281 2.5 1
510.4675 3.0 1
511.5023 1.5 1
512.4513 0.5 1
512.8998 0.5 1
513.4578 0.5 1
517.4570 1.5 1
518.4237 1.5 1
519.4258 2.0 1
520.3170 1.0 1
521.1906 0.5 1
521.7041 0.5 1
522.5605 0.5 1
523.4543 0.5 1
524.7413 0.5 1
525.5020 0.5 1
526.2721 3.5 2
527.4699 13.5 6
528.4426 4.0 2
529.4861 1.0 1
530.4045 1.0 1
531.4305 3.0 1
533.4484 1.0 1
534.4628 1.0 1
535.4039 0.5 1
536.0360 0.5 1
536.4637 1.0 1
537.5059 1.0 1
538.4062 0.5 1
539.1146 0.5 1
539.4752 0.5 1
540.3959 0.5 1
542.7466 1.5 1
543.4495 1.0 1
543.9676 1.0 1
544.6984 0.5 1
545.4603 11.0 5
546.4950 3.0 1
546.8998 0.5 1
547.4446 3.0 1
548.5350 1.0 1
549.5868 1.5 1
553.7576 0.5 1
554.8795 0.5 1
555.4977 0.5 1
556.5330 0.5 1
557.3480 1.0 1
558.1003 0.5 1
559.4608 2.0 1
561.4851 2.5 1
562.5488 1.0 1
562.9297 0.5 1
563.4252 0.5 1
565.4606 1.0 1
566.4987 1.0 1
567.2635 1.0 1
569.4781 1.0 1
570.0787 0.5 1
572.7152 1.0 1
573.4705 38.5 19
574.4809 11.5 6
575.4907 11.5 6
576.4789 6.0 3
577.5302 1.0 1
578.3746 2.5 1
578.9207 0.5 1
579.8615 0.5 1
580.2741 1.5 1
581.4097 1.0 1
582.1845 0.5 1
583.5008 3.0 1
584.6481 1.0 1
585.6389 1.0 1
587.4750 5.0 2
588.5059 2.0 1
589.4642 2.0 1
591.8095 1.0 1
593.4388 1.0 1
595.8281 1.5 1
597.2142 1.5 1
597.3450 2.5 1
597.5152 3.0 1
597.7802 4.0 2
597.9515 3.0 1
598.2826 6.5 3
598.4586 9.0 4
598.7185 5.0 2
598.8940 8.5 4
599.0591 9.5 5
599.2166 11.5 6
599.4726 9.0 4
599.6552 9.5 5
599.7552 3.0 1
599.8742 13.0 6
600.0044 4.5 2
600.1324 10.5 5
600.2484 15.0 7
600.4764 30.5 15
600.6621 15.0 7
600.8419 15.5 7
601.0103 24.5 12
601.2353 26.5 13
601.4635 2079.0 999
601.6974 1.5 1
601.8010 18.0 9
601.9011 31.5 15
602.1578 20.5 10
602.2623 4.0 2
602.4898 1416.0 680
602.8643 26.5 13
602.9720 5.5 3
603.1714 21.0 10
603.3129 7.0 3
603.4993 1616.0 777
603.7289 13.5 6
603.8332 11.5 6
603.9963 16.0 8
604.1756 11.0 5
604.2850 8.0 4
604.5165 651.0 313
604.7181 7.0 3
604.9212 14.0 7
605.0473 14.0 7
605.2012 12.5 6
605.3276 4.0 2
605.5276 147.0 71
605.8709 6.5 3
606.0699 12.0 6
606.2257 6.5 3
606.3832 5.5 3
606.5401 13.5 6
606.7342 7.0 3
606.9819 4.0 2
607.1122 4.0 2
607.3513 4.0 2
607.4569 2.0 1
607.5735 3.0 1
607.6878 2.0 1
607.7921 5.0 2
608.0046 8.0 4
608.1675 4.5 2
608.9764 3.5 2
609.1736 6.0 3
609.3058 2.0 1
609.4313 4.0 2
609.6511 4.0 2
609.8609 2.0 1
609.9998 1.5 1
610.2511 1.5 1
610.6612 1.5 1
611.7730 2.0 1
611.8823 2.0 1
612.2101 1.5 1
612.9058 3.0 1
613.4295 1.5 1
613.6152 2.0 1
614.2255 1.5 1
614.3449 2.0 1
614.8757 2.0 1
615.5212 5.0 2
616.4866 4.0 2
616.7592 2.0 1
617.1814 3.0 1
617.4916 5.5 3
618.5289 4.0 2
619.0484 2.0 1
619.5122 8.0 4
620.1791 2.5 1
620.4979 3.0 1
621.5452 1.5 1
627.0166 1.5 1
629.5375 35.5 17
630.5529 17.5 8
631.5419 7.5 4
634.0142 1.0 1
634.6413 3.5 2
635.5478 5.5 3
636.9431 2.0 1
639.2060 5.5 3
640.1563 1.0 1
641.1591 2.0 1
642.0950 3.0 1
642.8583 2.0 1
643.5338 2.5 1
644.5892 1.5 1
645.5592 3.0 1
647.0497 2.0 1
649.1965 0.5 1
649.7068 2.5 1
650.6797 3.0 1
651.4015 1.0 1
651.9243 2.0 1
653.0218 2.0 1
654.3085 0.5 1
655.4173 6.0 3
656.6506 3.5 2
659.9322 3.0 1
663.2179 6.0 3
664.4548 0.5 1
664.9518 1.0 1
665.3936 1.0 1
666.1811 4.5 2
667.0934 0.5 1
667.9304 2.0 1
668.6708 1.5 1
669.3882 2.5 1
670.0930 1.5 1
670.8948 1.0 1
671.4011 1.0 1
671.8867 0.5 1
672.7086 2.5 1
673.5253 1.0 1
674.7320 2.5 1
675.4582 1.0 1
676.5106 2.5 1
677.0733 1.0 1
677.8954 1.0 1
678.7926 1.5 1
679.9602 0.5 1
680.5942 2.5 1
681.3082 2.0 1
681.9302 1.0 1
682.5035 0.5 1
683.3011 1.0 1
684.6313 0.5 1
685.3459 1.0 1
685.8365 0.5 1
686.5192 1.5 1
687.1131 0.5 1
687.4922 0.5 1
688.5454 1.5 1
689.5995 1.0 1
691.1329 0.5 1
693.2529 1.0 1
693.8662 1.0 1
695.6797 1.0 1
697.0714 0.5 1
697.4107 0.5 1
698.0471 0.5 1
698.8538 0.5 1
699.6324 0.5 1
700.6571 1.5 1
701.5455 3.0 1
702.8508 0.5 1
703.3477 0.5 1
704.6760 1.0 1
706.7028 0.5 1
707.5333 1.5 1
708.6755 3.0 1
709.7377 0.5 1
711.5790 1.5 1
713.1508 0.5 1
713.5870 2.0 1
714.6243 0.5 1
715.6445 2.0 1
716.5579 1.0 1
717.5973 1.0 1
719.5421 2.0 1
720.2603 0.5 1
723.4682 0.5 1
725.4714 0.5 1
726.1566 1.0 1
727.2318 0.5 1
727.7324 1.5 1
729.5438 1.0 1
730.2670 0.5 1
730.6578 1.5 1
732.0477 0.5 1
739.5126 1.0 1
742.6464 0.5 1
743.6097 1.0 1
744.5809 2.0 1
746.6789 0.5 1
747.5569 0.5 1
749.7545 0.5 1
750.1503 0.5 1
750.5903 0.5 1
750.9717 0.5 1
753.6151 1.0 1
754.6517 1.0 1
755.5565 0.5 1
756.3661 0.5 1
756.6754 0.5 1
757.6035 1.0 1
758.5146 2.5 1
759.6386 1.0 1
760.6720 1.0 1
761.1592 0.5 1
761.5581 0.5 1
767.6949 1.0 1
768.3701 0.5 1
769.6766 0.5 1
770.7465 0.5 1
771.5790 1.0 1
772.6652 1.0 1
774.6558 1.5 1
781.8153 1.0 1
785.6750 2.0 1
786.6132 1.5 1
787.6797 0.5 1
788.3561 0.5 1
791.1246 0.5 1
791.6367 0.5 1
792.3148 0.5 1
793.8980 0.5 1
795.4828 0.5 1
796.5554 0.5 1
799.6826 2.0 1
800.7163 1.0 1
801.5953 0.5 1
806.6208 0.5 1
810.7011 0.5 1
813.6460 0.5 1
819.8125 0.5 1
827.8036 0.5 1
828.2658 0.5 1
835.1060 0.5 1
835.8179 0.5 1
840.4525 0.5 1
841.8268 1.0 1
844.8821 0.5 1
848.5433 1.0 1
853.0255 0.5 1
860.6265 0.5 1
861.4121 0.5 1
863.6371 1.0 1
864.4948 1.0 1
865.2191 0.5 1
865.7292 23.5 11
865.8361 3.0 1
866.2747 0.5 1
866.7295 14.0 7
866.8302 2.0 1
867.7251 2.0 1
868.8137 1.0 1
869.3503 0.5 1
869.6976 0.5 1
871.5460 0.5 1
872.4314 0.5 1
877.3646 1.0 1
878.2291 3.0 1
879.6042 4.0 2
880.6425 0.5 1
881.1829 1.0 1
883.7367 104.0 50
883.9505 1.5 1
884.7503 73.0 35
884.9073 5.5 3
885.7309 25.5 12
885.8705 5.5 3
888.3628 3.0 1
889.4111 2.0 1
889.8502 0.5 1
890.2816 0.5 1
891.1284 0.5 1
891.7252 1.5 1
894.2798 0.5 1
895.2728 0.5 1
895.6734 0.5 1
896.4908 0.5 1
898.6884 0.5 1
899.2181 1.0 1
900.7257 7.0 3
900.8485 3.0 1
901.7647 8.0 4
901.9129 3.5 2
902.7699 2.5 1
903.9028 2.5 1
905.5229 0.5 1
908.4575 0.5 1
910.4759 0.5 1
910.9767 0.5 1
915.5234 0.5 1
915.9608 0.5 1
916.3984 0.5 1
916.9171 0.5 1
921.7224 0.5 1
923.3324 1.0 1
925.6766 0.5 1
929.7372 0.5 1
934.4614 0.5 1
936.0823 0.5 1
946.9251 0.5 1
947.7326 0.5 1
954.7011 0.5 1
956.7701 0.5 1
959.0569 0.5 1
959.7037 0.5 1
960.4503 0.5 1
963.4891 0.5 1
964.5364 0.5 1
969.6314 0.5 1
970.1816 0.5 1
971.2659 0.5 1
980.2469 0.5 1
983.7536 0.5 1
991.3418 0.5 1
992.0499 0.5 1
1008.5261 0.5 1
1012.4064 0.5 1
1025.5321 0.5 1
1042.8185 0.5 1
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//
