ACCESSION: MSBNK-Chubu_Univ-UT000511
RECORD_TITLE: Triacylglycerol 14:0-16:1-18:2; 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$NAME: Triacylglycerol 14:0-16:1-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C51H92O6
CH$EXACT_MASS: 800.68939
CH$SMILES: C(CC(=O)OCC(COC(CCCCCCCCCCCCC)=O)OC(=O)CCC=CCCCCCCCCCCC)C=CCC=CCCCCCCCCCC
CH$IUPAC: InChI=1S/C51H92O6/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/h27,29,35-36,38-39,48H,4-26,28,30-34,37,40-47H2,1-3H3/b29-27-,38-35-,39-36-
CH$LINK: INCHIKEY
KUMWKGUQSASISW-HGWNRXBPSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 55.352001 min
AC$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 547.438354
MS$FOCUSED_ION: PRECURSOR_M/Z 818.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-00dj-0000091000-c4d9b2f30ba508c484cb
PK$ANNOTATION: m/z num type mass error(ppm)
285.2379 1 [{14:0}-OH]+ 285.24297 -17.7743206081091
311.2580 1 [{16:1}-OH]+ 311.25862 -1.99191270598792
337.2509 1 [{18:2}-OH]+ 337.27427 -69.2907881766371
521.4349 1 [{14:0-16:1}-OH]+ 521.45699 -42.3620747706313
521.7255 1 [{14:0-16:1}-OH]+ 521.45699 514.922620943277
547.4488 1 [{14:0-18:2}-OH]+ 547.47264 -43.5455550800678
547.6419 1 [{14:0-18:2}-OH]+ 547.47264 309.166134767956
573.4685 1 [{16:1-18:2}-OH]+ 573.48829 -34.5081152399071
818.8378 1 [M+NH4]+ 818.72376 139.289960266996
PK$NUM_PEAK: 370
PK$PEAK: m/z int. rel.int.
200.1921 0.5 1
203.1725 1.0 2
205.1576 1.0 2
207.1909 0.5 1
209.1839 1.0 2
211.1990 5.0 12
212.2031 1.0 2
213.2174 2.5 6
213.8988 1.0 2
217.1844 1.0 2
218.1362 0.5 1
219.1994 3.5 8
220.3957 0.5 1
221.1793 1.0 2
223.1623 0.5 1
225.5280 0.5 1
228.2296 1.0 2
229.2499 1.0 2
230.6463 0.5 1
231.1751 0.5 1
232.2346 0.5 1
235.1746 2.5 6
236.8427 0.5 1
237.2105 12.0 28
237.8242 1.0 2
238.2124 1.5 3
239.2465 0.5 1
241.2008 1.0 2
243.2882 1.5 3
245.2287 10.0 23
246.2010 2.0 5
247.2572 1.5 3
248.2404 0.5 1
249.1917 1.5 3
250.0277 1.0 2
250.4893 0.5 1
251.9065 0.5 1
254.8638 0.5 1
257.2048 4.0 9
258.1997 1.5 3
259.0780 0.5 1
261.1850 0.5 1
262.2418 1.5 3
263.2159 16.0 37
265.2316 6.5 15
266.2366 1.5 3
267.3298 0.5 1
268.1796 0.5 1
268.5041 0.5 1
269.2328 0.5 1
271.0632 0.5 1
271.7866 0.5 1
273.3025 1.0 2
274.2726 0.5 1
274.7694 0.5 1
275.1689 0.5 1
279.2070 0.5 1
280.9633 1.0 2
282.4191 0.5 1
283.2205 1.0 2
284.4472 1.5 3
285.2379 5.0 12
286.2290 1.0 2
289.2078 0.5 1
289.5995 0.5 1
290.8583 0.5 1
291.2784 0.5 1
292.1563 0.5 1
293.2327 2.0 5
294.2283 0.5 1
299.2365 0.5 1
300.6830 0.5 1
301.3008 1.0 2
301.7982 0.5 1
302.3379 1.0 2
303.2137 0.5 1
305.2215 0.5 1
306.2513 0.5 1
306.5700 0.5 1
307.2501 1.0 2
309.2288 1.0 2
311.2580 6.0 14
312.2512 4.5 10
314.4053 1.0 2
315.7120 1.0 2
317.2296 1.5 3
317.7989 0.5 1
318.1044 0.5 1
319.2473 7.0 16
320.2823 3.0 7
321.2491 1.0 2
322.2720 1.0 2
323.5613 2.0 5
324.2551 0.5 1
327.3090 0.5 1
329.3561 0.5 1
333.3716 0.5 1
334.3010 0.5 1
335.2302 3.5 8
336.2029 0.5 1
337.2509 4.5 10
338.2652 2.0 5
339.2842 7.0 16
339.6379 0.5 1
340.2520 2.5 6
343.2888 0.5 1
344.8083 0.5 1
345.2558 0.5 1
345.8629 0.5 1
351.7728 0.5 1
353.4016 1.0 2
365.2558 0.5 1
367.3257 0.5 1
369.3501 0.5 1
370.1686 1.0 2
372.5365 0.5 1
377.2743 0.5 1
377.9089 0.5 1
380.2440 0.5 1
382.5864 0.5 1
383.3932 0.5 1
386.0607 0.5 1
388.3575 0.5 1
391.3281 0.5 1
393.3218 0.5 1
402.3028 0.5 1
403.3130 0.5 1
409.2919 0.5 1
414.4424 0.5 1
418.4195 0.5 1
419.2852 0.5 1
420.3274 0.5 1
421.2829 0.5 1
422.2065 0.5 1
423.3074 0.5 1
425.4030 0.5 1
426.6075 0.5 1
429.3546 1.0 2
433.3243 1.0 2
434.7410 0.5 1
436.3501 0.5 1
439.7679 0.5 1
442.1965 0.5 1
445.3321 0.5 1
445.7728 0.5 1
447.3285 1.0 2
448.4333 0.5 1
449.3408 1.0 2
449.9199 0.5 1
452.3535 0.5 1
460.4288 0.5 1
462.3955 0.5 1
463.4323 1.0 2
466.3645 0.5 1
467.2784 0.5 1
469.8629 0.5 1
470.5711 0.5 1
473.4326 1.0 2
473.9920 0.5 1
474.4350 0.5 1
475.3685 0.5 1
475.6954 0.5 1
476.4664 0.5 1
481.3641 0.5 1
482.4043 2.0 5
489.4208 0.5 1
490.3451 1.0 2
491.3870 3.0 7
492.4102 1.5 3
493.4682 3.0 7
494.4142 1.0 2
494.8726 0.5 1
497.0785 0.5 1
499.4689 1.0 2
500.0673 1.0 2
500.4505 0.5 1
503.4174 1.5 3
504.3629 0.5 1
505.3974 0.5 1
506.4813 0.5 1
507.8197 0.5 1
508.4473 0.5 1
509.8125 0.5 1
510.4292 0.5 1
510.8284 0.5 1
511.4579 0.5 1
511.7607 0.5 1
512.2938 0.5 1
513.9371 2.0 5
516.4101 1.5 3
518.6817 2.0 5
519.4214 242.5 565
519.8408 2.0 5
520.1522 1.5 3
520.4184 88.0 205
521.0451 5.0 12
521.4349 429.0 999
521.7255 2.0 5
521.9079 4.5 10
522.4477 161.0 375
523.4380 33.0 77
524.4716 1.5 3
528.4642 1.0 2
528.9320 1.0 2
530.6840 3.0 7
531.6074 2.5 6
533.3541 4.0 9
534.3143 2.0 5
534.8837 0.5 1
535.5650 0.5 1
536.0815 1.5 3
536.6312 0.5 1
538.1164 1.5 3
538.7252 1.5 3
539.1271 0.5 1
539.7737 1.5 3
540.8476 3.5 8
541.7285 0.5 1
542.1522 0.5 1
542.8443 1.0 2
545.4226 26.5 62
546.4456 10.5 24
547.4488 378.0 880
547.6419 2.0 5
547.7838 3.5 8
547.8847 4.0 9
548.1610 4.5 10
548.4571 222.0 517
549.4547 32.5 76
549.7368 3.5 8
549.8462 1.5 3
550.3359 1.5 3
550.4741 5.0 12
551.4293 1.5 3
554.4004 0.5 1
554.7156 0.5 1
555.3211 1.0 2
556.2173 3.0 7
556.9541 3.0 7
558.2267 1.0 2
559.5457 2.5 6
560.7977 0.5 1
561.3938 3.0 7
562.1234 1.0 2
562.7646 1.0 2
563.3998 1.0 2
564.4001 1.5 3
565.6197 1.0 2
566.5535 2.5 6
567.5186 1.0 2
568.3246 1.5 3
569.3530 2.5 6
573.4685 240.5 560
574.0101 1.5 3
574.4704 112.0 261
574.6474 3.0 7
575.1941 2.0 5
575.4841 62.0 144
575.8716 1.5 3
576.5039 15.5 36
580.2742 3.0 7
581.4259 4.0 9
582.3395 0.5 1
582.9039 1.5 3
584.2016 1.5 3
584.9589 1.0 2
585.4316 1.0 2
586.2350 0.5 1
587.0910 1.0 2
587.8891 1.0 2
588.5427 3.0 7
589.6105 1.5 3
590.5729 1.0 2
591.6794 0.5 1
592.3654 1.5 3
593.0998 0.5 1
593.4975 1.0 2
594.6785 1.0 2
595.1878 0.5 1
595.7802 1.5 3
596.4033 0.5 1
597.1880 1.5 3
597.7595 1.5 3
598.1304 0.5 1
599.0605 1.0 2
601.4937 175.0 408
601.6524 7.0 16
601.9338 1.5 3
602.4984 103.0 240
603.5034 22.0 51
603.6165 2.0 5
609.3587 3.0 7
610.2313 1.0 2
610.7097 1.5 3
611.4420 0.5 1
612.0313 1.0 2
612.4221 0.5 1
613.0848 0.5 1
613.4428 0.5 1
613.9910 1.5 3
615.4933 1.0 2
616.0580 0.5 1
617.3676 1.0 2
619.5446 1.0 2
620.5912 1.0 2
621.5319 0.5 1
622.5935 1.0 2
623.2416 0.5 1
624.8064 0.5 1
625.3954 1.5 3
626.7083 0.5 1
627.3518 1.0 2
628.8077 1.0 2
629.5631 2.0 5
630.1174 0.5 1
630.5798 2.5 6
631.1460 1.0 2
633.3067 0.5 1
635.2889 0.5 1
635.8962 0.5 1
636.2068 0.5 1
636.8958 0.5 1
637.8149 1.0 2
641.2270 1.0 2
642.6241 0.5 1
643.6425 0.5 1
644.6209 0.5 1
647.0973 1.0 2
648.8419 0.5 1
649.3466 0.5 1
651.0531 0.5 1
652.2422 0.5 1
656.0490 1.0 2
657.0780 0.5 1
659.0419 0.5 1
666.2087 0.5 1
671.4981 0.5 1
672.6364 0.5 1
674.1369 0.5 1
676.0148 0.5 1
676.6553 0.5 1
679.2762 0.5 1
680.5048 0.5 1
682.6574 0.5 1
699.6749 0.5 1
703.0353 0.5 1
706.5178 0.5 1
710.7650 0.5 1
717.6618 0.5 1
744.7197 0.5 1
749.2708 0.5 1
768.9044 0.5 1
780.9622 0.5 1
782.5341 0.5 1
783.6728 1.5 3
784.6373 1.5 3
785.6224 0.5 1
795.9963 0.5 1
796.5100 0.5 1
800.6633 1.0 2
801.6454 5.0 12
802.2170 0.5 1
802.6719 4.5 10
803.6795 2.5 6
804.1896 0.5 1
804.7287 1.0 2
818.8378 2.5 6
819.6899 1.0 2
843.3732 0.5 1
970.8322 0.5 1
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