MassBank Record: MSBNK-Chubu_Univ-UT000523
ACCESSION: MSBNK-Chubu_Univ-UT000523
RECORD_TITLE: Triacylglycerol 16:1-18:1-18:1; 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$NAME: Triacylglycerol 16:1-18:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C55H100O6
CH$EXACT_MASS: 856.75199
CH$SMILES: O=C(OC(COC(CCC=CCCCCCCCCCCC)=O)COC(CCC=CCCCCCCCCCCCCC)=O)CCC=CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C55H100O6/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/h38-43,52H,4-37,44-51H2,1-3H3/b41-38-,42-39-,43-40-
CH$LINK: INCHIKEY
ZSSDNNYGRLHTQX-BNKWPBLOSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 61.193333 min
AC$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 575.447693
MS$FOCUSED_ION: PRECURSOR_M/Z 874.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0fb9-0000096000-970dc36cd22eac4ede40
PK$ANNOTATION: m/z num type mass error(ppm)
311.2457 1 [{16:1}-OH]+ 311.25862 -41.5088905811131
339.2745 1 [{18:1}-OH]+ 339.28992 -45.4478576905733
575.2223 1 [{16:1-18:1}-OH]+ 575.50394 -489.379794689025
575.4531 1 [{16:1-18:1}-OH]+ 575.50394 -88.3399686194916
575.7911 1 [{16:1-18:1}-OH]+ 575.50394 498.971388449722
603.2875 1 [{18:1-18:1}-OH]+ 603.53524 -410.481416130766
603.4944 1 [{18:1-18:1}-OH]+ 603.53524 -67.6679625203043
874.7149 1 [M+NH4]+ 874.78637 -81.6999469254308
PK$NUM_PEAK: 504
PK$PEAK: m/z int. rel.int.
203.1623 3.0 2
204.1505 0.5 1
205.1845 1.0 1
207.3991 0.5 1
209.1994 0.5 1
211.2098 0.5 1
211.9497 0.5 1
217.1410 0.5 1
219.2159 4.0 2
220.2049 1.0 1
221.1713 1.0 1
223.1503 2.0 1
226.5342 0.5 1
231.1914 1.0 1
233.1902 0.5 1
234.2051 0.5 1
235.1976 1.0 1
236.4618 2.0 1
237.2060 37.0 20
238.2180 3.0 2
239.2217 1.0 1
240.2247 0.5 1
242.1122 1.0 1
242.7457 0.5 1
244.1993 0.5 1
245.2107 2.0 1
245.9343 1.0 1
246.6654 0.5 1
247.2247 11.5 6
247.8609 0.5 1
248.2403 2.0 1
249.2199 1.0 1
249.9304 0.5 1
250.3792 0.5 1
251.0108 2.0 1
252.0637 1.0 1
254.2929 3.0 2
255.8178 1.0 1
256.2761 1.0 1
257.2456 0.5 1
258.0018 0.5 1
259.2705 1.5 1
261.2024 0.5 1
262.2418 0.5 1
262.5540 0.5 1
263.2253 6.0 3
264.2398 1.0 1
265.2378 85.0 46
266.2501 11.0 6
268.6822 3.5 2
269.7162 0.5 1
270.1165 1.0 1
270.9927 0.5 1
273.2626 0.5 1
273.7939 0.5 1
275.1512 2.0 1
277.3759 1.0 1
279.3412 0.5 1
280.3309 1.0 1
281.2505 0.5 1
282.2841 1.5 1
283.3466 2.0 1
284.7814 1.0 1
285.2334 0.5 1
286.6579 1.5 1
287.2353 2.0 1
288.2525 1.0 1
288.7618 0.5 1
293.2465 1.0 1
293.7142 0.5 1
294.2467 1.0 1
295.2625 1.0 1
297.2668 0.5 1
301.5285 0.5 1
303.2510 1.0 1
304.2308 1.0 1
307.2454 0.5 1
309.2383 1.0 1
309.5490 0.5 1
310.2937 2.0 1
311.2457 22.0 12
312.2420 4.0 2
313.2528 2.0 1
314.2581 1.5 1
314.8658 0.5 1
315.2745 1.0 1
316.1593 0.5 1
317.4554 1.0 1
318.4101 0.5 1
319.2610 1.5 1
319.6246 0.5 1
320.2695 1.5 1
321.2604 6.0 3
321.7196 1.0 1
322.2792 2.0 1
323.2821 0.5 1
324.2696 1.0 1
326.2056 0.5 1
327.3186 0.5 1
328.1232 0.5 1
330.3285 0.5 1
335.2414 0.5 1
336.8610 0.5 1
337.2542 1.0 1
338.2414 1.5 1
338.6092 1.5 1
339.2745 53.5 29
340.2853 16.5 9
341.2631 2.0 1
342.6542 1.0 1
343.1499 0.5 1
343.5815 1.0 1
345.0867 0.5 1
346.3709 0.5 1
346.7098 0.5 1
351.2910 0.5 1
351.7527 0.5 1
353.2607 0.5 1
355.5488 0.5 1
357.3228 1.0 1
357.6620 0.5 1
359.3448 0.5 1
362.2433 0.5 1
363.4468 0.5 1
366.8436 0.5 1
367.2795 1.0 1
375.3787 1.0 1
384.8308 0.5 1
385.3351 0.5 1
390.3437 0.5 1
391.2116 0.5 1
392.4622 0.5 1
393.3006 0.5 1
394.3206 0.5 1
395.7573 0.5 1
396.6738 0.5 1
403.3291 1.0 1
405.4016 0.5 1
407.9823 0.5 1
409.2919 0.5 1
411.3200 0.5 1
413.3967 0.5 1
414.4860 0.5 1
417.7517 1.0 1
419.3400 0.5 1
421.3049 0.5 1
422.5476 0.5 1
423.3184 0.5 1
425.2815 0.5 1
426.3532 0.5 1
427.4041 0.5 1
428.9220 0.5 1
431.5429 0.5 1
433.3801 0.5 1
435.3663 0.5 1
435.8022 0.5 1
437.4132 1.0 1
439.9139 0.5 1
445.3848 1.5 1
449.3295 0.5 1
452.2966 0.5 1
455.2962 0.5 1
459.3495 0.5 1
460.4403 0.5 1
463.3631 0.5 1
465.3591 0.5 1
466.3876 0.5 1
473.4443 0.5 1
475.7771 0.5 1
477.2439 1.0 1
478.4085 0.5 1
479.3693 0.5 1
481.4934 0.5 1
483.7399 0.5 1
484.7768 0.5 1
485.4254 0.5 1
487.4092 0.5 1
489.3378 1.0 1
493.4682 0.5 1
494.0868 0.5 1
496.5535 0.5 1
499.4808 0.5 1
501.4331 3.0 2
502.4648 1.0 1
503.2332 1.5 1
508.0731 0.5 1
509.4297 1.5 1
510.4776 0.5 1
511.4942 0.5 1
513.8702 0.5 1
515.9600 0.5 1
518.5476 1.0 1
519.1270 0.5 1
519.4807 1.5 1
520.3720 0.5 1
521.4473 1.0 1
522.3708 1.0 1
523.0134 0.5 1
523.4299 0.5 1
527.3817 0.5 1
528.3534 0.5 1
529.4575 3.0 2
530.0654 0.5 1
530.4354 1.0 1
530.9656 0.5 1
531.4223 0.5 1
531.9531 0.5 1
533.3803 1.0 1
535.2678 0.5 1
536.3831 1.0 1
538.2820 0.5 1
539.4752 0.5 1
540.3087 0.5 1
545.4483 2.0 1
546.1488 0.5 1
546.4992 0.5 1
547.4571 21.0 11
548.4714 3.5 2
549.4362 3.0 2
550.1099 0.5 1
550.4741 1.0 1
550.8134 0.5 1
551.4848 6.0 3
552.1085 0.5 1
552.4747 9.0 5
553.6663 6.0 3
554.8753 1.5 1
555.4157 1.0 1
555.8890 0.5 1
556.3940 0.5 1
558.1193 1.0 1
561.4572 1.5 1
562.3646 1.0 1
563.5015 1.5 1
564.6248 1.5 1
565.4606 0.5 1
566.1482 0.5 1
567.4265 5.5 3
571.2427 2.5 1
571.3450 2.0 1
571.4493 3.5 2
571.6011 1.5 1
571.9468 2.0 1
572.0671 2.5 1
572.2060 2.0 1
572.5367 7.5 4
572.6384 1.5 1
572.8016 7.5 4
573.0116 4.0 2
573.1446 5.0 3
573.4715 18.0 10
573.8006 4.5 2
573.9432 4.5 2
574.1109 14.0 8
574.2916 8.0 4
574.4617 10.0 5
574.5888 5.0 3
574.7030 3.5 2
574.9063 6.0 3
575.0527 12.5 7
575.2223 9.0 5
575.4531 1850.5 999
575.7911 18.5 10
575.9117 8.5 5
576.0819 11.0 6
576.2154 6.0 3
576.4774 1058.5 571
576.7638 8.5 5
576.9765 20.0 11
577.2782 13.5 7
577.4909 295.5 160
577.7340 6.0 3
577.8670 12.0 6
578.1137 10.5 6
578.2955 5.5 3
578.5074 56.0 30
578.7159 5.0 3
578.8361 3.5 2
578.9835 12.0 6
579.1878 5.5 3
579.4885 16.0 9
579.6790 6.5 4
579.8357 6.0 3
579.9496 3.0 2
580.0968 2.0 1
580.3515 6.5 4
580.5612 2.0 1
580.6998 3.0 2
580.9631 2.5 1
581.2322 2.0 1
581.3452 1.5 1
581.7422 2.0 1
582.6432 3.0 2
583.0246 1.5 1
583.8005 1.5 1
584.6239 4.0 2
585.7426 1.5 1
587.4900 2.0 1
589.4951 4.0 2
590.4948 1.5 1
598.5626 1.5 1
599.4471 3.0 2
599.5533 2.5 1
600.0587 3.5 2
600.5212 5.0 3
600.6472 3.0 2
600.8309 1.5 1
601.0409 1.5 1
601.4888 123.5 67
601.6580 3.5 2
601.9081 12.0 6
602.0257 1.5 1
602.1935 13.0 7
602.4951 68.0 37
602.7025 8.0 4
602.8142 2.0 1
602.9273 5.0 3
603.0915 5.5 3
603.2875 2.0 1
603.4944 1168.5 631
603.8884 18.5 10
604.0928 7.0 4
604.1982 4.5 2
604.3030 5.5 3
604.5115 685.5 370
604.8715 5.5 3
605.0259 5.5 3
605.1696 8.0 4
605.2881 2.0 1
605.5196 156.0 84
605.7360 5.0 3
605.8471 3.5 2
605.9689 3.0 2
606.1003 5.5 3
606.3259 8.0 4
606.5228 9.5 5
606.7870 3.5 2
606.9359 2.0 1
607.1468 2.0 1
607.3777 3.0 2
607.9228 2.5 1
608.1367 1.5 1
608.9424 1.5 1
611.4420 1.5 1
612.7335 2.0 1
614.7165 1.5 1
615.9516 1.5 1
618.8118 1.0 1
622.9944 4.0 2
624.3984 2.0 1
629.0876 3.0 2
630.5207 2.0 1
631.9129 4.0 2
634.1506 7.5 4
635.9278 1.5 1
637.2780 3.5 2
638.0313 0.5 1
638.8159 0.5 1
639.4928 4.5 2
640.3189 0.5 1
640.7525 0.5 1
641.7457 2.0 1
642.4817 1.0 1
643.7375 1.0 1
644.2403 0.5 1
645.0786 1.5 1
645.8041 0.5 1
646.2804 0.5 1
647.9611 2.5 1
648.5145 0.5 1
649.0805 2.0 1
649.8992 1.0 1
650.7207 1.5 1
652.3926 1.5 1
653.1484 2.0 1
654.2492 1.5 1
655.3704 2.0 1
655.9188 1.0 1
656.5108 1.5 1
657.5172 2.0 1
658.5610 0.5 1
659.4705 3.0 2
660.3897 0.5 1
661.1879 0.5 1
661.6975 1.5 1
662.1795 0.5 1
662.7262 1.5 1
664.0201 2.0 1
664.6135 1.0 1
664.9794 0.5 1
665.9296 2.5 1
667.1280 1.0 1
668.2002 0.5 1
669.0274 2.0 1
669.6265 0.5 1
670.0561 0.5 1
670.6706 1.5 1
671.2068 0.5 1
671.6508 0.5 1
672.2337 1.5 1
672.8585 0.5 1
674.1786 1.5 1
675.0825 0.5 1
675.4582 1.0 1
676.0148 0.5 1
676.5440 1.0 1
677.2684 1.0 1
678.0070 1.0 1
678.4672 0.5 1
680.0021 0.5 1
681.0356 1.0 1
682.4196 0.5 1
685.5422 0.5 1
686.2433 0.5 1
686.7343 0.5 1
687.6676 2.0 1
688.7070 1.0 1
689.2761 0.5 1
690.0777 0.5 1
690.6825 0.5 1
691.0344 0.5 1
693.8804 0.5 1
694.2048 0.5 1
697.3118 0.5 1
698.9811 0.5 1
699.7174 0.5 1
700.6808 0.5 1
703.8306 0.5 1
705.6357 0.5 1
709.7092 0.5 1
710.9269 1.5 1
713.3224 0.5 1
715.5979 0.5 1
717.1456 0.5 1
717.5471 0.5 1
722.2734 0.5 1
727.7227 0.5 1
730.9183 0.5 1
731.5264 0.5 1
738.6975 0.5 1
741.4941 0.5 1
744.5298 0.5 1
747.0593 0.5 1
748.2305 1.0 1
755.6595 0.5 1
756.8079 0.5 1
758.4584 0.5 1
771.1553 1.0 1
771.7576 0.5 1
777.6888 0.5 1
782.7437 0.5 1
784.7072 0.5 1
788.1757 0.5 1
788.7169 0.5 1
794.7883 0.5 1
832.4468 0.5 1
834.8276 0.5 1
835.3227 0.5 1
836.4371 0.5 1
837.7771 1.0 1
838.7227 1.0 1
839.1802 0.5 1
839.6989 11.5 6
840.7364 3.5 2
841.7957 2.0 1
842.8990 1.0 1
850.6503 0.5 1
851.2593 0.5 1
853.2756 0.5 1
853.8232 0.5 1
854.4647 1.0 1
855.1065 0.5 1
856.0423 2.0 1
857.6135 1.5 1
857.7263 27.5 15
858.7251 24.0 13
858.8565 2.0 1
859.7001 2.5 1
860.7994 1.0 1
862.0408 0.5 1
862.6854 0.5 1
863.4247 1.0 1
863.8653 0.5 1
871.4512 0.5 1
873.4439 1.0 1
874.7149 5.0 3
875.7651 5.0 3
876.3578 1.0 1
876.8532 2.0 1
877.8404 2.0 1
879.6472 1.5 1
880.4042 0.5 1
882.7729 0.5 1
885.6547 0.5 1
888.3176 0.5 1
889.5308 0.5 1
895.5772 0.5 1
897.3888 0.5 1
916.9009 0.5 1
931.7300 0.5 1
971.3326 0.5 1
1020.4803 0.5 1
1021.3870 0.5 1
1042.1271 0.5 1
//
