MassBank Record: MSBNK-Chubu_Univ-UT000563
ACCESSION: MSBNK-Chubu_Univ-UT000563
RECORD_TITLE: Triacylglycerol 17:0-18:1-18:1; 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$NAME: Triacylglycerol 17:0-18:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C56H104O6
CH$EXACT_MASS: 872.78329
CH$SMILES: C(CCCCCCCCC)CCCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(CCC=CCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C56H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h40-41,43-44,53H,4-39,42,45-52H2,1-3H3/b43-40-,44-41-
CH$LINK: INCHIKEY
AODPJRSAPFUPKT-FCUXXRGKSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 66.156670 min
AC$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 591.523010
MS$FOCUSED_ION: PRECURSOR_M/Z 890.8
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0006-0000095000-d69db9667d40d0a5129f
PK$ANNOTATION: m/z num type mass error(ppm)
327.2799 1 [{17:0}-OH]+ 327.28992 -30.6150583555927
339.2532 1 [{18:1}-OH]+ 339.28992 -108.226026874015
591.5068 1 [{17:0-18:1}-OH]+ 591.53524 -48.0782852430668
591.8226 1 [{17:0-18:1}-OH]+ 591.53524 485.786780851672
603.5050 1 [{18:1-18:1}-OH]+ 603.53524 -50.1047793001265
890.7608 1 [M+NH4]+ 890.81767 -63.8402244535669
PK$NUM_PEAK: 239
PK$PEAK: m/z int. rel.int.
219.1786 1.5 3
221.1355 0.5 1
223.1383 0.5 1
233.2229 0.5 1
236.2251 0.5 1
237.1889 1.0 2
238.8574 0.5 1
239.2355 3.0 5
240.2579 0.5 1
245.1960 0.5 1
247.2257 2.5 4
248.1138 1.0 2
251.1931 1.0 2
253.2509 1.0 2
254.2232 0.5 1
261.2283 0.5 1
262.2331 0.5 1
263.2224 1.5 3
264.2310 1.0 2
265.2364 10.0 17
266.2715 1.0 2
267.2247 1.0 2
268.0218 0.5 1
268.3638 0.5 1
270.2440 0.5 1
275.2488 0.5 1
279.2473 2.0 3
280.2637 1.0 2
281.5919 0.5 1
282.3201 0.5 1
285.2153 0.5 1
289.2442 0.5 1
292.8615 0.5 1
293.2556 1.0 2
296.3352 0.5 1
297.2946 0.5 1
298.3110 0.5 1
299.2365 0.5 1
308.2598 0.5 1
311.2375 0.5 1
311.6439 0.5 1
312.2775 0.5 1
313.2528 1.5 3
314.2834 1.5 3
315.2840 0.5 1
316.2069 0.5 1
319.2562 1.0 2
320.6688 0.5 1
321.2635 2.0 3
322.2816 2.5 4
325.3141 2.0 3
327.2799 1.5 3
328.2638 1.0 2
329.1812 1.0 2
330.2215 0.5 1
335.2905 1.0 2
336.1931 1.5 3
337.2738 0.5 1
338.0216 0.5 1
339.2532 1.5 3
339.8057 0.5 1
340.2835 2.5 4
340.6649 0.5 1
341.3372 1.0 2
342.2677 0.5 1
342.7037 0.5 1
353.2783 2.0 3
354.3383 0.5 1
355.2863 1.0 2
356.2861 0.5 1
367.3052 0.5 1
426.4306 0.5 1
437.3460 0.5 1
440.9814 0.5 1
448.4446 0.5 1
471.3729 0.5 1
487.6693 0.5 1
493.3612 0.5 1
501.5291 0.5 1
510.4776 0.5 1
515.4858 0.5 1
517.4570 0.5 1
518.4684 0.5 1
526.9514 1.0 2
529.4739 0.5 1
535.3998 1.5 3
543.5120 0.5 1
545.4734 0.5 1
545.7860 0.5 1
547.5198 2.0 3
548.4911 1.0 2
549.4319 1.5 3
550.4490 2.0 3
556.8361 0.5 1
557.3669 0.5 1
558.7835 0.5 1
559.7902 1.0 2
561.1020 0.5 1
561.9775 0.5 1
562.5106 0.5 1
563.4813 27.0 46
564.4785 12.0 20
565.4701 4.0 7
566.6324 0.5 1
568.2522 0.5 1
572.0876 0.5 1
572.9139 1.0 2
573.4330 1.0 2
575.4691 27.0 46
576.4831 12.0 20
577.4976 180.5 307
578.5044 84.0 143
579.5304 9.5 16
581.4510 2.5 4
582.5140 4.0 7
583.4189 1.0 2
583.9816 0.5 1
584.4950 1.5 3
584.9977 1.0 2
585.6584 2.0 3
587.8696 2.0 3
589.4937 47.0 80
589.6543 4.0 7
590.2314 2.0 3
590.4953 13.5 23
590.6152 2.0 3
590.9242 1.5 3
591.5068 588.0 999
591.8226 2.5 4
591.9236 4.0 7
592.0961 1.5 3
592.3959 5.0 8
592.5144 262.5 446
592.9302 2.0 3
593.0998 2.0 3
593.5254 48.5 82
593.6345 4.5 8
593.7388 2.0 3
593.9476 2.5 4
594.4305 1.5 3
594.5610 5.0 8
595.5536 1.5 3
596.0895 1.5 3
597.5806 1.5 3
603.5050 210.0 357
603.9701 4.5 8
604.5107 109.0 185
605.5158 47.0 80
606.5070 16.5 28
607.5246 4.0 7
610.9655 1.0 2
612.2933 5.5 9
613.3613 3.5 6
617.5244 225.0 382
617.6537 4.5 8
617.8533 1.5 3
618.5281 72.5 123
619.5376 30.5 52
620.5602 8.5 14
621.0114 1.5 3
624.7688 5.5 9
625.8843 1.0 2
626.3241 1.5 3
626.8758 1.0 2
628.7015 6.0 10
630.4333 1.0 2
630.9420 1.5 3
631.5490 12.0 20
632.5497 5.0 8
634.7492 1.0 2
635.3429 1.0 2
636.0989 1.5 3
636.8620 1.0 2
637.5446 1.0 2
640.5448 1.5 3
641.8508 0.5 1
642.2307 0.5 1
644.3898 0.5 1
644.8384 0.5 1
645.6253 3.5 6
646.5391 1.0 2
647.0633 1.0 2
647.6785 1.5 3
649.2919 0.5 1
650.6706 0.5 1
651.6611 1.0 2
651.9960 0.5 1
653.5418 1.0 2
654.8975 0.5 1
655.3772 0.5 1
656.3645 0.5 1
656.6800 0.5 1
657.4897 0.5 1
659.2482 0.5 1
659.8944 0.5 1
661.7043 1.0 2
663.9995 0.5 1
664.3375 1.0 2
665.2141 0.5 1
665.8771 0.5 1
667.5637 0.5 1
669.4464 0.5 1
673.1086 0.5 1
673.6365 0.5 1
677.9373 0.5 1
683.9730 0.5 1
684.3932 0.5 1
688.6648 1.0 2
689.9370 0.5 1
693.0344 0.5 1
694.9810 0.5 1
700.5533 0.5 1
708.4830 0.5 1
719.5565 0.5 1
730.2526 0.5 1
745.8305 0.5 1
757.6183 0.5 1
761.6469 0.5 1
764.9159 0.5 1
767.6727 0.5 1
799.4593 0.5 1
815.6174 0.5 1
849.3701 0.5 1
855.7838 2.0 3
856.7575 2.5 4
857.6683 1.0 2
870.1556 0.5 1
872.9534 1.0 2
873.7603 3.0 5
874.7283 3.5 6
875.8348 0.5 1
876.4054 0.5 1
877.5628 0.5 1
887.9665 0.5 1
890.7608 2.0 3
891.8398 1.0 2
892.8394 2.5 4
984.1231 0.5 1
1045.4655 0.5 1
//