ACCESSION: MSBNK-Chubu_Univ-UT000557
RECORD_TITLE: Triacylglycerol 15:0-18:1-18:2; 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$NAME: Triacylglycerol 15:0-18:1-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C54H98O6
CH$EXACT_MASS: 842.73634
CH$SMILES: C(CC=CCCC(OC(COC(CCC=CCC=CCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCC)=O)CCCCCCCCCCC
CH$IUPAC: InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h29,32,38-39,41-42,51H,4-28,30-31,33-37,40,43-50H2,1-3H3/b32-29-,41-38-,42-39-
CH$LINK: INCHIKEY
FOTIZMVVUPTZTE-BOOJFYDZSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 60.427166 min
AC$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 563.463379
MS$FOCUSED_ION: PRECURSOR_M/Z 860.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-03di-0000091000-9ab83048b90753dd6acd
PK$ANNOTATION: m/z num type mass error(ppm)
299.2457 1 [{15:0}-OH]+ 299.25862 -43.1733595510407
337.2719 1 [{18:2}-OH]+ 337.27427 -7.0269220358401
339.2769 1 [{18:1}-OH]+ 339.28992 -38.374261162793
561.4617 1 [{15:0-18:2}-OH]+ 561.48829 -47.3562859165872
561.7744 1 [{15:0-18:2}-OH]+ 561.48829 509.556486031094
563.4727 1 [{15:0-18:1}-OH]+ 563.50394 -55.4388315366731
563.7602 1 [{15:0-18:1}-OH]+ 563.50394 454.761682766781
601.4879 1 [{18:1-18:2}-OH]+ 601.51959 -52.6832384628171
601.7981 1 [{18:1-18:2}-OH]+ 601.51959 463.010689311021
860.6108 1 [M+NH4]+ 860.77072 -185.786988665161
PK$NUM_PEAK: 373
PK$PEAK: m/z int. rel.int.
203.1725 0.5 1
205.5834 0.5 1
207.1601 0.5 1
208.0627 0.5 1
209.1375 0.5 1
210.1297 0.5 1
211.1632 0.5 1
213.1595 0.5 1
217.1757 2.5 5
219.1931 1.0 2
220.1970 1.5 3
221.1733 2.0 4
223.1703 0.5 1
225.2055 8.0 14
226.2442 1.5 3
231.3176 1.0 2
233.2147 3.0 5
234.2051 0.5 1
234.8447 0.5 1
235.1976 2.5 5
235.7645 0.5 1
237.2054 3.0 5
238.2124 0.5 1
239.2300 5.5 10
240.2413 0.5 1
241.2299 1.0 2
242.2246 1.0 2
243.1713 0.5 1
244.3835 0.5 1
245.2131 15.0 27
246.2031 1.0 2
247.2257 2.5 5
248.2404 0.5 1
249.1903 2.0 4
250.1844 1.0 2
250.6249 0.5 1
251.2218 10.5 19
252.2465 1.0 2
253.2381 2.0 4
254.2232 0.5 1
255.1716 0.5 1
255.8563 1.0 2
256.3019 0.5 1
259.1986 0.5 1
261.2024 1.0 2
262.8490 0.5 1
263.2165 19.0 34
264.2293 5.0 9
265.2329 4.5 8
266.2410 2.0 4
267.2247 0.5 1
268.5480 0.5 1
269.2680 0.5 1
270.2155 2.0 4
271.2572 1.0 2
272.5108 0.5 1
273.3158 1.0 2
275.2932 0.5 1
276.2357 0.5 1
277.2110 1.0 2
278.3443 1.0 2
279.2159 1.0 2
280.2189 1.0 2
281.2864 0.5 1
282.2661 0.5 1
283.2565 1.5 3
285.2334 0.5 1
288.9347 0.5 1
289.4082 1.0 2
291.3333 2.0 4
293.2327 1.0 2
294.7245 0.5 1
296.7593 0.5 1
297.1192 0.5 1
299.2457 4.5 8
300.2608 2.0 4
301.2357 2.0 4
302.0866 1.0 2
305.2496 0.5 1
307.2453 1.0 2
308.2222 0.5 1
311.2517 2.0 4
312.5803 0.5 1
313.2459 7.5 14
314.2581 2.5 5
315.2251 2.5 5
315.8737 0.5 1
317.2150 2.5 5
318.2477 1.0 2
319.2466 6.0 11
320.2830 4.0 7
320.8607 0.5 1
321.2348 1.0 2
322.2816 1.0 2
323.2243 0.5 1
325.2721 5.0 9
326.3023 1.0 2
327.2993 1.5 3
328.2929 1.0 2
329.2589 0.5 1
329.8615 0.5 1
331.2926 0.5 1
333.3032 0.5 1
334.8592 0.5 1
335.2218 1.0 2
336.2422 0.5 1
337.2719 12.5 23
338.2578 3.0 5
339.2769 11.0 20
339.7465 0.5 1
340.7260 6.0 11
342.4659 0.5 1
343.9041 0.5 1
345.8530 0.5 1
346.7796 0.5 1
349.2501 1.5 3
353.3445 1.5 3
355.2560 0.5 1
357.2975 0.5 1
373.3120 0.5 1
375.3009 0.5 1
379.3153 1.0 2
380.2231 0.5 1
393.3112 1.0 2
395.2994 0.5 1
396.4393 0.5 1
402.4209 0.5 1
405.4016 0.5 1
406.5668 0.5 1
407.2148 0.5 1
410.9617 0.5 1
413.3531 0.5 1
415.4349 1.0 2
420.3274 0.5 1
421.4588 1.0 2
426.3975 0.5 1
428.2126 0.5 1
435.2770 0.5 1
437.3796 0.5 1
446.3722 0.5 1
447.3455 1.0 2
457.4008 0.5 1
458.3402 0.5 1
461.3023 1.0 2
462.3955 0.5 1
463.3631 0.5 1
465.3822 1.0 2
469.4104 1.0 2
470.9545 0.5 1
472.4196 0.5 1
477.3668 0.5 1
479.3985 1.0 2
480.5891 0.5 1
484.4704 0.5 1
485.3959 1.0 2
487.4447 1.0 2
488.4500 1.0 2
489.2944 1.5 3
491.4008 0.5 1
495.4445 0.5 1
496.4103 0.5 1
499.4210 0.5 1
500.4625 0.5 1
501.4691 1.0 2
503.4374 0.5 1
503.8459 0.5 1
505.4155 1.0 2
509.4982 2.0 4
510.4776 0.5 1
513.3971 2.0 4
513.7489 0.5 1
515.4858 0.5 1
517.4326 1.0 2
518.2246 0.5 1
519.4197 1.0 2
521.4351 0.5 1
522.4136 0.5 1
525.2075 1.0 2
525.6493 0.5 1
527.4799 1.0 2
528.3903 0.5 1
531.4716 1.0 2
532.4719 1.5 3
533.5628 4.0 7
534.4133 0.5 1
535.4535 2.0 4
537.4563 2.0 4
541.0806 0.5 1
542.1148 0.5 1
544.6484 0.5 1
545.4734 1.0 2
546.4658 1.5 3
547.0751 0.5 1
547.4412 11.0 20
548.4201 4.5 8
549.4738 3.0 5
550.1099 0.5 1
550.4742 1.5 3
551.0018 1.0 2
551.4418 0.5 1
551.7688 0.5 1
554.7625 3.5 6
556.0152 0.5 1
556.6972 1.0 2
557.4238 2.0 4
559.4646 5.0 9
560.4744 3.0 5
560.8484 1.5 3
561.4617 346.0 624
561.7744 1.5 3
562.4614 145.5 262
562.7104 5.5 10
563.4727 554.0 999
563.7602 8.5 15
563.9465 3.5 6
564.4795 208.0 375
564.7125 4.5 8
564.8708 6.0 11
565.1455 2.0 4
565.3459 2.0 4
565.4967 34.0 61
565.7151 1.5 3
565.9445 2.5 5
566.2630 1.5 3
566.4617 2.5 5
567.4707 2.0 4
573.4592 48.0 87
574.4777 27.0 49
574.5875 1.5 3
574.7704 2.0 4
574.9854 1.5 3
575.3321 1.5 3
575.4741 333.0 600
575.6040 6.0 11
575.8491 2.0 4
575.9808 2.0 4
576.4757 119.5 215
577.3759 1.5 3
577.4793 25.0 45
577.9291 1.5 3
578.4951 11.5 21
579.1526 1.5 3
587.4710 282.0 509
588.4718 127.5 230
589.3765 4.0 7
589.5040 90.0 162
589.6267 2.0 4
590.4992 38.5 69
591.4805 11.0 20
593.7258 1.5 3
595.0389 2.5 5
601.4879 287.0 518
601.7981 4.5 8
601.9207 2.0 4
602.4981 109.5 197
602.9851 3.0 5
603.1561 2.5 5
603.5024 27.0 49
606.3819 1.0 2
609.8720 3.0 5
610.7459 2.5 5
611.5480 0.5 1
612.4883 1.0 2
613.0671 1.5 3
613.9954 1.5 3
614.3714 1.0 2
614.7695 0.5 1
615.4985 9.0 16
616.5365 1.5 3
617.5073 1.0 2
619.3687 5.0 9
620.4644 0.5 1
621.4317 2.0 4
621.9857 0.5 1
622.3197 0.5 1
623.4421 0.5 1
623.9324 1.5 3
624.6548 1.5 3
625.2749 0.5 1
626.1589 1.5 3
626.6480 1.0 2
627.0568 0.5 1
628.2305 1.0 2
631.0787 1.0 2
631.8590 1.0 2
632.2427 0.5 1
633.0103 0.5 1
633.5222 0.5 1
634.6143 1.5 3
635.1539 0.5 1
635.6060 1.0 2
636.0718 0.5 1
637.5850 0.5 1
638.4506 0.5 1
638.9648 0.5 1
640.9287 0.5 1
641.5388 0.5 1
643.1672 1.0 2
645.0560 0.5 1
645.5116 1.0 2
646.7977 0.5 1
647.2267 1.0 2
648.7599 0.5 1
651.1487 0.5 1
651.8046 0.5 1
652.8986 0.5 1
654.5962 0.5 1
656.0627 0.5 1
657.9016 0.5 1
658.3824 0.5 1
659.0419 0.5 1
659.5644 0.5 1
661.6423 0.5 1
663.2960 0.5 1
666.3607 0.5 1
666.8031 0.5 1
668.0480 0.5 1
671.4843 0.5 1
675.2077 0.5 1
684.9115 0.5 1
688.5314 1.0 2
691.2948 1.0 2
700.5391 0.5 1
701.5455 0.5 1
702.8082 0.5 1
715.6982 0.5 1
721.7986 0.5 1
723.3098 0.5 1
726.3224 0.5 1
733.4319 1.0 2
736.2549 0.5 1
737.5338 0.5 1
743.8286 0.5 1
745.5967 0.5 1
746.6716 1.0 2
750.5022 0.5 1
759.7123 0.5 1
773.6179 1.0 2
775.4806 0.5 1
783.6728 0.5 1
792.6162 0.5 1
807.7463 0.5 1
818.6478 0.5 1
825.6791 1.5 3
826.6332 1.5 3
827.2182 0.5 1
827.7419 1.0 2
828.6202 0.5 1
829.6377 0.5 1
831.9218 0.5 1
834.0388 0.5 1
838.1569 0.5 1
839.8474 0.5 1
841.1823 0.5 1
843.0934 0.5 1
843.7070 15.0 27
843.8087 2.5 5
844.6984 15.5 28
845.6293 1.5 3
846.2833 0.5 1
846.9221 0.5 1
848.9802 0.5 1
857.9741 0.5 1
859.7471 0.5 1
860.6108 1.0 2
861.7736 2.0 4
862.7169 1.0 2
863.5034 0.5 1
864.5421 0.5 1
871.0562 0.5 1
887.8708 0.5 1
924.9600 0.5 1
931.8934 0.5 1
//
