ACCESSION: MSBNK-Chubu_Univ-UT000501
RECORD_TITLE: Triacylglycerol 14:0-16:0-18:2; 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$NAME: Triacylglycerol 14:0-16:0-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C51H94O6
CH$EXACT_MASS: 802.70504
CH$SMILES: C(CCCCCCCCCCCCC(=O)OC(COC(=O)CCC=CCC=CCCCCCCCCCC)COC(CCCCCCCCCCCCC)=O)CC
CH$IUPAC: InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h27,29,35,38,48H,4-26,28,30-34,36-37,39-47H2,1-3H3/b29-27-,38-35-
CH$LINK: INCHIKEY
FOJARNPMBSAHNV-IUTHSNSWSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 58.613499 min
AC$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 549.469604
MS$FOCUSED_ION: PRECURSOR_M/Z 820.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-002b-0000090000-6c02401d770c26b921e4
PK$ANNOTATION: m/z num type mass error(ppm)
285.2264 1 [{14:0}-OH]+ 285.24297 -58.0908269185443
313.2528 1 [{16:0}-OH]+ 313.27427 -68.5341952916276
337.2566 1 [{18:2}-OH]+ 337.27427 -52.3905959384617
523.2706 1 [{14:0-16:0}-OH]+ 523.47264 -385.960954903032
523.4517 1 [{14:0-16:0}-OH]+ 523.47264 -40.00209065367
547.2630 1 [{14:0-18:2}-OH]+ 547.47264 -382.923245260114
547.4507 1 [{14:0-18:2}-OH]+ 547.47264 -40.0750620158339
547.6763 1 [{14:0-18:2}-OH]+ 547.47264 372.000324984302
575.3578 1 [{16:0-18:2}-OH]+ 575.50394 -253.933969591843
575.4823 1 [{16:0-18:2}-OH]+ 575.50394 -37.6018277128284
820.7785 1 [M+NH4]+ 820.73941 47.6277848044209
PK$NUM_PEAK: 307
PK$PEAK: m/z int. rel.int.
200.3360 0.5 1
205.1691 0.5 1
205.7139 0.5 1
206.3672 0.5 1
207.1575 1.5 3
209.1956 1.0 2
210.1996 1.0 2
211.1865 5.0 10
211.5991 0.5 1
212.2352 4.0 8
213.1986 0.5 1
215.2124 0.5 1
218.2390 1.5 3
218.8009 0.5 1
219.1931 2.0 4
221.1992 2.0 4
222.0959 1.0 2
224.7167 0.5 1
225.2869 0.5 1
227.6961 0.5 1
228.2255 1.0 2
229.1850 0.5 1
231.1263 0.5 1
235.1525 1.0 2
235.7947 1.5 3
236.4309 0.5 1
237.2075 11.5 23
238.2207 1.0 2
239.2314 11.5 23
240.2309 2.0 4
240.8974 0.5 1
241.2132 0.5 1
242.7290 0.5 1
243.4887 0.5 1
244.5593 0.5 1
245.2222 8.0 16
246.2325 2.0 4
247.2417 2.0 4
248.3121 1.0 2
249.1987 1.0 2
254.2232 1.0 2
255.2144 0.5 1
256.2675 1.0 2
257.2198 0.5 1
258.1997 0.5 1
259.2332 0.5 1
261.2283 0.5 1
263.2251 11.5 23
264.2224 1.5 3
265.2320 5.0 10
265.8873 0.5 1
266.2322 2.0 4
266.9535 0.5 1
267.6100 0.5 1
268.2366 1.0 2
270.9046 0.5 1
271.8881 1.0 2
272.8557 0.5 1
274.5209 1.0 2
275.2310 0.5 1
277.2377 1.0 2
277.7952 0.5 1
278.4202 0.5 1
279.2249 1.0 2
280.4878 0.5 1
280.8197 0.5 1
282.3291 0.5 1
283.2565 1.0 2
284.4141 1.5 3
285.2264 4.5 9
286.2652 1.0 2
287.8618 0.5 1
288.5117 1.0 2
289.3080 0.5 1
293.2250 1.5 3
294.2283 0.5 1
295.2210 0.5 1
296.2062 0.5 1
297.6640 1.0 2
299.6719 0.5 1
301.2357 1.0 2
302.2448 0.5 1
311.2564 3.0 6
312.2585 1.0 2
312.6182 0.5 1
313.2528 8.0 16
314.2676 1.0 2
314.8516 1.0 2
315.4456 0.5 1
316.5021 0.5 1
317.3838 1.0 2
319.2466 5.0 10
320.2567 1.0 2
321.2731 1.0 2
322.3826 1.0 2
325.2007 0.5 1
331.3218 0.5 1
332.3264 0.5 1
337.2566 2.0 4
338.6026 0.5 1
339.2926 2.5 5
340.2746 1.0 2
340.9911 0.5 1
341.4164 0.5 1
347.3582 0.5 1
350.3282 0.5 1
357.3380 0.5 1
362.7326 0.5 1
375.3424 0.5 1
389.4133 0.5 1
414.7804 0.5 1
420.2834 0.5 1
422.0305 0.5 1
426.7956 0.5 1
440.1273 0.5 1
444.2480 0.5 1
447.4361 0.5 1
448.7962 0.5 1
455.6619 0.5 1
462.7985 0.5 1
473.4152 2.0 4
474.4467 1.5 3
475.4424 1.5 3
481.4229 0.5 1
483.5751 0.5 1
484.0579 0.5 1
491.4483 0.5 1
492.2676 0.5 1
493.4967 2.5 5
494.4320 0.5 1
495.4564 1.0 2
496.4640 1.0 2
501.4272 1.0 2
502.4498 2.0 4
503.4254 0.5 1
507.4819 0.5 1
511.4094 0.5 1
512.4755 0.5 1
513.9918 0.5 1
514.7203 0.5 1
516.4831 0.5 1
517.1404 1.0 2
518.0418 1.5 3
519.4461 6.5 13
520.5100 5.0 10
521.4425 167.5 342
521.5817 2.5 5
522.4371 49.0 100
522.7532 2.0 4
523.1359 1.5 3
523.2706 1.5 3
523.4517 217.0 443
524.4609 107.0 218
524.6187 2.0 4
525.4617 14.0 29
528.8457 1.5 3
530.0162 4.0 8
531.0150 0.5 1
531.7041 3.0 6
532.4843 0.5 1
532.7932 0.5 1
533.7366 5.0 10
535.7757 1.0 2
536.4575 0.5 1
537.5121 0.5 1
538.6125 2.5 5
539.1891 1.0 2
539.9022 1.5 3
540.7506 1.0 2
541.7845 3.0 6
542.7882 1.5 3
544.2486 1.5 3
545.6610 2.0 4
546.0737 1.5 3
546.8837 3.5 7
547.2630 1.5 3
547.4507 489.5 999
547.6763 1.5 3
547.8412 6.5 13
547.9771 3.0 6
548.4575 199.0 406
548.8473 2.5 5
549.0179 1.5 3
549.2061 1.5 3
549.4655 387.5 791
549.7879 7.0 14
550.0419 6.0 12
550.2512 2.0 4
550.4724 187.5 383
550.8272 10.0 20
551.4717 24.0 49
551.6073 3.0 6
552.5236 1.5 3
557.3922 1.0 2
558.3575 1.5 3
558.9227 1.0 2
559.8134 1.5 3
560.9004 5.0 10
562.0917 1.5 3
562.7054 1.5 3
564.1050 6.5 13
565.5072 1.5 3
566.2672 1.5 3
566.9128 1.0 2
567.9970 1.0 2
568.4660 2.0 4
569.4143 1.0 2
570.2592 4.5 9
574.6516 1.5 3
575.3578 2.5 5
575.4823 380.5 777
575.8999 5.0 10
576.4892 142.0 290
577.0929 4.0 8
577.4981 61.0 124
577.6497 3.5 7
578.4938 7.0 14
579.0109 1.5 3
580.7292 5.5 11
583.3998 3.0 6
584.9783 1.5 3
585.4187 1.0 2
586.2480 1.0 2
588.2202 1.0 2
589.0567 2.5 5
589.7209 1.0 2
590.3192 1.0 2
590.8721 0.5 1
592.0478 3.5 7
593.1649 0.5 1
594.0650 1.5 3
595.2028 3.5 7
596.1653 2.5 5
596.8435 1.5 3
597.8315 3.0 6
598.8356 3.0 6
599.4668 1.0 2
599.9159 2.0 4
601.5267 1.5 3
603.5207 57.0 116
603.6295 2.0 4
604.5262 11.0 22
605.5120 4.5 9
606.5599 1.0 2
607.4635 0.5 1
607.8858 0.5 1
608.9028 0.5 1
609.2463 0.5 1
609.6869 1.5 3
611.9319 0.5 1
615.0541 3.5 7
615.9783 0.5 1
616.7159 1.0 2
617.5339 0.5 1
617.9198 0.5 1
618.5056 0.5 1
619.7157 3.0 6
621.1315 0.5 1
621.8656 0.5 1
622.5467 1.0 2
623.8432 0.5 1
624.5254 1.5 3
626.4938 0.5 1
626.8423 0.5 1
627.4590 0.5 1
627.9286 0.5 1
629.0560 0.5 1
631.5832 1.0 2
633.4009 0.5 1
633.8458 0.5 1
634.5469 1.0 2
635.9975 1.0 2
636.5310 0.5 1
638.0380 1.0 2
641.2270 0.5 1
643.4659 0.5 1
645.3824 1.0 2
646.0355 0.5 1
646.7704 1.0 2
649.9060 0.5 1
650.6297 0.5 1
652.1054 0.5 1
657.6271 0.5 1
660.5272 0.5 1
663.8201 0.5 1
680.1417 0.5 1
686.7623 0.5 1
688.2504 0.5 1
717.2747 0.5 1
758.2227 0.5 1
785.6675 1.0 2
786.6783 1.5 3
787.7399 0.5 1
798.2941 0.5 1
800.1862 0.5 1
803.7098 2.5 5
805.6630 1.0 2
806.7576 0.5 1
816.9023 0.5 1
818.3721 0.5 1
820.7785 1.0 2
841.3375 0.5 1
867.0155 0.5 1
885.0812 0.5 1
897.6774 0.5 1
979.1745 0.5 1
982.8638 0.5 1
//
