MassBank Record: MSBNK-Chubu_Univ-UT000505
ACCESSION: MSBNK-Chubu_Univ-UT000505
RECORD_TITLE: Triacylglycerol 18:1-18:1-20:4; 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$NAME: Triacylglycerol 18:1-18:1-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C59H102O6
CH$EXACT_MASS: 906.76764
CH$SMILES: C(CC=CCCC(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COC(CCC=CCC=CCC=CCC=CCCCCCC)=O)=O)CCCCCCCCCCC
CH$IUPAC: InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h19,22,28-29,34,37,42-47,56H,4-18,20-21,23-27,30-33,35-36,38-41,48-55H2,1-3H3/b22-19-,29-28-,37-34-,45-42-,46-43-,47-44-
CH$LINK: INCHIKEY
CRYOBNPWDCXTLB-UKTFANMASA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 59.452835 min
AC$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 578.495667
MS$FOCUSED_ION: PRECURSOR_M/Z 924.8
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-004i-0021059001-d0c2ce98adbb963a5795
PK$ANNOTATION: m/z num type mass error(ppm)
339.2495 1 [{18:1}-OH]+ 339.28992 -119.131154854183
361.2962 1 [{20:4}-OH]+ 361.27427 60.7018041998883
603.5317 1 [{18:1-18:1}-OH]+ 603.53524 -5.86544043400617
625.4941 1 [{18:1-20:4}-OH]+ 625.51959 -40.7501226300374
924.6995 1 [M+NH4]+ 924.80202 -110.856159245875
PK$NUM_PEAK: 454
PK$PEAK: m/z int. rel.int.
200.3929 1.0 8
200.7758 0.5 4
201.1553 2.0 16
202.1626 1.0 8
203.1343 1.0 8
204.2308 1.0 8
205.1845 0.5 4
206.5287 0.5 4
207.3336 1.0 8
207.8697 0.5 4
209.7806 0.5 4
211.1496 2.0 16
212.0120 0.5 4
213.1595 0.5 4
214.1612 1.0 8
215.1849 1.0 8
216.1717 1.0 8
217.1805 0.5 4
219.1812 0.5 4
220.2208 0.5 4
220.5706 0.5 4
222.1637 0.5 4
223.1823 2.0 16
224.1552 0.5 4
225.1503 1.5 12
226.1315 1.0 8
227.1605 4.5 36
228.1891 1.0 8
229.1850 2.0 16
230.2129 1.5 12
237.1559 0.5 4
238.1670 1.0 8
239.2134 2.5 20
239.7229 1.0 8
240.2330 1.0 8
241.1966 1.0 8
242.1455 1.0 8
243.1880 1.0 8
244.0070 0.5 4
245.2044 1.5 12
245.6070 0.5 4
246.2283 1.0 8
247.2312 2.0 16
247.8609 0.5 4
248.2403 1.0 8
250.2225 1.0 8
251.1691 3.0 24
252.1955 1.0 8
253.1827 0.5 4
254.1890 0.5 4
255.1716 1.0 8
256.1790 1.5 12
257.1655 1.5 12
259.2072 0.5 4
261.1980 4.0 32
262.1984 1.5 12
263.2225 3.5 28
264.2021 1.5 12
265.2358 6.0 48
266.2715 2.0 16
267.2422 1.0 8
268.2059 1.0 8
268.8727 0.5 4
269.1977 1.0 8
270.2265 1.0 8
270.6315 0.5 4
271.2428 5.5 44
272.2016 0.5 4
272.8468 0.5 4
273.2449 1.0 8
274.2726 0.5 4
274.8759 0.5 4
275.2399 1.0 8
276.2892 0.5 4
277.2006 1.5 12
278.2773 0.5 4
279.1801 0.5 4
280.2099 0.5 4
281.1039 1.5 12
282.2481 0.5 4
283.2294 1.0 8
284.2034 1.0 8
285.2515 0.5 4
286.3376 0.5 4
287.2081 2.0 16
288.0526 0.5 4
288.5616 0.5 4
289.2382 7.5 60
289.6177 0.5 4
290.2833 1.0 8
290.6026 0.5 4
291.2327 1.0 8
292.2308 4.0 32
293.2116 5.0 40
294.2191 2.0 16
295.2210 1.0 8
296.2062 1.0 8
297.2392 1.0 8
297.6455 0.5 4
298.2832 0.5 4
298.8013 0.5 4
299.1531 0.5 4
309.2900 1.0 8
310.2088 0.5 4
311.2194 6.0 48
311.6313 1.5 12
312.2313 8.0 64
312.8360 0.5 4
313.2542 6.5 52
313.7552 0.5 4
314.2486 3.0 24
315.4243 2.0 16
316.2640 0.5 4
316.7975 0.5 4
317.2264 1.5 12
317.6367 0.5 4
318.2413 1.5 12
318.8306 0.5 4
319.2419 2.5 20
319.8352 0.5 4
320.5059 0.5 4
321.2156 1.0 8
322.2208 1.5 12
323.2484 1.0 8
324.4769 0.5 4
325.1717 1.0 8
325.9543 0.5 4
327.2654 1.0 8
328.2298 0.5 4
329.2589 0.5 4
335.2120 1.0 8
336.5172 0.5 4
337.2640 6.0 48
338.2677 0.5 4
339.2495 9.5 77
340.2697 4.0 32
340.8231 0.5 4
341.4303 2.5 20
342.2876 0.5 4
343.2442 1.0 8
345.2757 3.0 24
345.6290 1.0 8
346.3566 4.5 36
347.2684 1.0 8
347.6975 0.5 4
348.1969 1.0 8
349.2493 2.0 16
353.8244 0.5 4
356.5490 0.5 4
359.0201 0.5 4
360.2690 0.5 4
361.2962 0.5 4
362.9060 0.5 4
363.2937 1.5 12
364.2843 0.5 4
365.2558 1.0 8
366.7103 0.5 4
367.2744 1.5 12
368.2575 4.0 32
369.2884 0.5 4
371.2459 0.5 4
372.2988 0.5 4
373.3120 0.5 4
374.2903 1.0 8
374.6166 0.5 4
381.3306 0.5 4
382.3036 0.5 4
383.2988 0.5 4
383.8126 0.5 4
386.3658 1.0 8
387.2925 0.5 4
389.1598 0.5 4
394.2179 3.0 24
395.2941 1.0 8
397.3352 0.5 4
398.7347 0.5 4
399.3389 1.0 8
407.3120 0.5 4
409.2919 0.5 4
411.3580 1.0 8
412.3414 0.5 4
413.3096 0.5 4
417.2922 0.5 4
419.2961 0.5 4
427.3267 0.5 4
433.3021 0.5 4
435.4669 0.5 4
439.3525 0.5 4
440.3182 0.5 4
449.3522 0.5 4
451.9209 0.5 4
453.3904 0.5 4
454.4284 0.5 4
464.2971 0.5 4
467.3709 0.5 4
468.3901 0.5 4
469.3524 0.5 4
471.4077 0.5 4
473.3627 0.5 4
473.7239 0.5 4
476.3846 1.0 8
480.4131 1.0 8
485.3664 0.5 4
486.4522 0.5 4
487.3146 0.5 4
489.3260 0.5 4
490.6060 0.5 4
491.3652 0.5 4
493.4682 0.5 4
499.3851 1.5 12
501.3853 0.5 4
501.7569 0.5 4
502.3868 1.0 8
504.5432 0.5 4
506.3849 0.5 4
507.4457 0.5 4
509.4377 1.0 8
513.3607 0.5 4
515.3845 1.5 12
516.4222 0.5 4
517.4448 0.5 4
518.4075 0.5 4
521.4473 0.5 4
523.3808 1.0 8
524.3979 0.5 4
525.4254 2.0 16
526.3984 0.5 4
527.4246 1.0 8
530.4846 0.5 4
531.4470 0.5 4
532.4966 0.5 4
533.4484 1.5 12
534.4753 1.0 8
535.4474 1.0 8
537.4129 0.5 4
541.4169 1.0 8
543.0126 0.5 4
543.3372 0.5 4
546.5368 1.0 8
549.4948 0.5 4
550.4929 1.0 8
551.0522 0.5 4
551.4460 3.0 24
552.5135 2.5 20
553.4553 2.0 16
554.4340 1.5 12
555.4851 1.0 8
558.0118 0.5 4
559.3659 0.5 4
561.0005 0.5 4
567.1169 0.5 4
568.7246 0.5 4
569.4185 1.5 12
569.8998 0.5 4
570.4666 1.5 12
571.5051 1.0 8
573.5228 1.5 12
574.0871 0.5 4
574.7736 2.0 16
575.5119 1.5 12
577.5094 66.0 532
578.5014 124.0 999
579.3975 1.5 12
579.4992 37.0 298
580.5095 6.0 48
582.3123 4.5 36
583.2508 2.0 16
584.0851 1.0 8
584.6417 1.5 12
585.1725 1.0 8
585.7167 0.5 4
587.2207 1.0 8
587.5970 0.5 4
588.1942 0.5 4
589.4544 0.5 4
590.3907 1.5 12
592.1093 0.5 4
592.6087 1.5 12
594.7830 0.5 4
595.5536 0.5 4
595.8673 0.5 4
596.4424 2.0 16
597.4505 15.5 125
598.4758 9.5 77
599.4527 13.0 105
600.5049 6.5 52
601.4974 70.5 568
601.6448 1.5 12
602.5022 23.0 185
603.5317 11.5 93
604.6121 3.0 24
605.2354 1.0 8
606.0656 0.5 4
606.6808 1.5 12
607.4899 1.5 12
608.4998 1.0 8
609.4049 0.5 4
610.0989 1.0 8
611.2435 0.5 4
611.8393 0.5 4
612.1572 0.5 4
613.4825 1.5 12
614.1458 0.5 4
614.5439 0.5 4
615.0882 0.5 4
616.4434 1.0 8
616.8954 1.0 8
617.4641 2.0 16
618.0396 0.5 4
618.3724 0.5 4
618.7319 1.0 8
619.2247 0.5 4
620.0022 1.5 12
620.5045 0.5 4
621.1449 0.5 4
622.0359 2.0 16
623.5103 10.0 81
624.3649 2.0 16
624.4903 35.0 282
624.6057 1.5 12
625.4941 75.0 604
626.4805 13.0 105
626.6547 1.5 12
627.3921 2.5 20
627.5047 78.0 628
628.0493 1.5 12
628.5224 24.0 193
629.4321 3.0 24
629.5379 23.5 189
630.5120 7.0 56
633.4414 0.5 4
633.7648 1.0 8
635.5408 1.5 12
636.6977 3.0 24
638.6806 0.5 4
639.4927 0.5 4
639.9486 1.5 12
640.6171 0.5 4
641.5714 2.5 20
642.5518 1.5 12
643.4795 2.5 20
644.5019 2.0 16
645.1919 0.5 4
645.5048 1.0 8
645.8721 0.5 4
646.5209 3.0 24
647.6286 1.0 8
648.1873 1.0 8
648.6645 0.5 4
649.0601 0.5 4
649.5133 13.5 109
650.4845 21.5 173
651.4934 11.0 89
652.4285 4.0 32
653.5555 1.0 8
654.5756 2.0 16
655.5692 1.0 8
656.2410 0.5 4
656.7624 0.5 4
657.7872 1.5 12
658.5198 0.5 4
659.7982 0.5 4
660.1283 1.0 8
660.7475 0.5 4
664.7585 0.5 4
665.5594 0.5 4
666.3331 0.5 4
666.8929 1.0 8
668.4771 0.5 4
669.5433 0.5 4
670.5413 0.5 4
672.5183 1.0 8
674.7764 0.5 4
676.7947 0.5 4
677.8118 0.5 4
678.4183 1.0 8
679.8974 1.0 8
685.1357 0.5 4
685.5983 1.0 8
686.6501 1.5 12
687.5342 1.0 8
689.9440 1.0 8
690.4082 1.0 8
695.1080 0.5 4
698.4857 0.5 4
702.3683 0.5 4
703.0070 0.5 4
703.9159 0.5 4
707.3434 0.5 4
709.4667 0.5 4
709.8376 0.5 4
713.1508 0.5 4
718.0635 0.5 4
721.1659 0.5 4
723.7275 0.5 4
726.7120 0.5 4
730.5709 0.5 4
737.5920 0.5 4
743.4856 1.0 8
749.6224 0.5 4
750.7369 0.5 4
753.7032 0.5 4
754.5855 1.0 8
755.6154 0.5 4
765.5676 0.5 4
768.6817 0.5 4
775.0185 0.5 4
783.6877 0.5 4
786.6732 0.5 4
791.6216 0.5 4
795.6866 1.0 8
797.6324 2.0 16
800.6406 0.5 4
809.6116 1.0 8
810.5183 0.5 4
811.6009 0.5 4
816.4586 0.5 4
824.6486 0.5 4
825.6945 0.5 4
827.6495 0.5 4
832.7095 0.5 4
833.6368 0.5 4
837.6609 1.0 8
858.9781 0.5 4
865.7705 0.5 4
871.7198 0.5 4
872.3997 0.5 4
888.6634 1.5 12
889.7224 2.5 20
890.7209 4.0 32
891.7199 1.0 8
892.8181 1.5 12
906.6873 2.0 16
906.7962 1.5 12
907.7205 20.5 165
907.8565 2.0 16
908.5705 1.5 12
908.7275 11.0 89
909.7598 3.0 24
910.3184 2.0 16
911.0253 3.0 24
913.4186 0.5 4
914.0659 0.5 4
923.3323 0.5 4
923.8611 2.0 16
924.6995 2.0 16
925.8232 3.5 28
926.8281 1.5 12
927.8934 1.0 8
929.8352 0.5 4
930.5537 0.5 4
963.7550 0.5 4
989.6231 0.5 4
1016.1920 0.5 4
//
