MassBank Record: MSBNK-Chubu_Univ-UT000550
ACCESSION: MSBNK-Chubu_Univ-UT000550
RECORD_TITLE: Triacylglycerol 17:1-18:2-18:2; 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$NAME: Triacylglycerol 17:1-18:2-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C56H98O6
CH$EXACT_MASS: 866.73634
CH$SMILES: C(OC(=O)CCC=CCC=CCCCCCCCCCC)(COC(=O)CCC=CCC=CCCCCCCCCCC)COC(CCC=CCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C56H98O6/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/h31-32,34-35,39-44,53H,4-30,33,36-38,45-52H2,1-3H3/b34-31-,35-32-,42-39-,43-40-,44-41-
CH$LINK: INCHIKEY
QYLNHIFWNMHHOK-JBQLTYABSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 57.479832 min
AC$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 587.467224
MS$FOCUSED_ION: PRECURSOR_M/Z 884.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-000i-0000091000-72aad3d0cddf4ec25c28
PK$ANNOTATION: m/z num type mass error(ppm)
325.2779 1 [{17:1}-OH]+ 325.27427 11.159812917225
337.2443 1 [{18:2}-OH]+ 337.27427 -88.859431820849
587.4741 1 [{17:1-18:2}-OH]+ 587.50394 -50.7911487366739
587.6251 1 [{17:1-18:2}-OH]+ 587.50394 206.228404187437
599.3619 1 [{18:2-18:2}-OH]+ 599.50394 -236.929218513479
599.4798 1 [{18:2-18:2}-OH]+ 599.50394 -40.2666244361772
599.6307 1 [{18:2-18:2}-OH]+ 599.50394 211.441479433987
884.7201 1 [M+NH4]+ 884.77072 -57.2125623686787
PK$NUM_PEAK: 307
PK$PEAK: m/z int. rel.int.
203.1572 0.5 2
205.1960 1.0 4
216.1481 0.5 2
221.1673 0.5 2
227.1067 0.5 2
229.1769 1.0 4
231.1155 1.5 6
233.2107 2.0 8
237.1435 1.0 4
241.1717 0.5 2
243.2026 2.0 8
244.1157 1.0 4
245.2232 2.0 8
246.2031 0.5 2
247.1954 0.5 2
248.0211 0.5 2
249.2114 1.0 4
250.1844 1.0 4
250.6758 0.5 2
251.2127 5.0 20
252.2444 2.0 8
253.8108 1.5 6
255.4625 0.5 2
256.2162 0.5 2
257.1683 0.5 2
259.2806 1.0 4
260.2211 1.0 4
261.2139 3.0 12
262.2071 1.5 6
262.7015 0.5 2
263.2312 3.0 12
264.2137 1.0 4
265.1893 2.5 10
265.8873 0.5 2
266.2453 0.5 2
271.7866 0.5 2
273.2272 1.0 4
275.2088 1.0 4
276.2980 1.0 4
278.3309 1.5 6
279.2160 1.0 4
280.2726 0.5 2
285.2334 0.5 2
287.2534 0.5 2
288.6708 0.5 2
289.2533 0.5 2
290.3927 0.5 2
292.2296 1.0 4
301.2310 0.5 2
303.3722 1.0 4
304.2962 0.5 2
306.3638 0.5 2
307.2641 0.5 2
308.2222 0.5 2
308.9558 0.5 2
310.3691 0.5 2
311.2376 1.0 4
313.2528 0.5 2
317.2455 1.0 4
318.2859 0.5 2
319.2322 4.5 18
320.2519 2.0 8
321.0045 1.0 4
323.2676 1.0 4
324.0045 0.5 2
325.2779 2.0 8
326.2443 1.0 4
327.2751 1.0 4
331.2828 0.5 2
335.3951 1.5 6
336.1178 1.5 6
337.2443 7.0 28
338.2578 1.5 6
338.6321 0.5 2
339.3173 2.0 8
339.7760 1.0 4
340.2796 0.5 2
341.2976 1.0 4
343.2739 1.0 4
347.2384 0.5 2
354.2879 0.5 2
355.2661 1.0 4
357.2975 0.5 2
363.3141 0.5 2
367.2436 0.5 2
369.3398 0.5 2
371.3181 0.5 2
373.3534 0.5 2
375.2957 1.0 4
376.2765 0.5 2
377.2847 1.0 4
380.3693 0.5 2
381.3515 0.5 2
383.3302 0.5 2
385.3036 0.5 2
387.3557 0.5 2
388.9275 0.5 2
389.3394 0.5 2
390.3648 0.5 2
391.3334 1.0 4
391.7837 0.5 2
392.2395 0.5 2
395.1291 0.5 2
397.2606 0.5 2
398.7560 0.5 2
399.3764 1.0 4
404.7551 0.5 2
405.3011 1.5 6
413.3313 1.0 4
415.3531 1.0 4
420.4591 0.5 2
421.3433 1.0 4
423.2744 0.5 2
427.0500 0.5 2
427.4374 0.5 2
429.3434 0.5 2
431.3093 1.0 4
433.3188 1.0 4
434.3950 0.5 2
435.3217 1.0 4
446.3212 1.0 4
447.3229 0.5 2
450.3629 1.0 4
455.4448 0.5 2
457.3664 0.5 2
459.3495 1.0 4
473.3861 0.5 2
474.3418 0.5 2
475.3724 1.5 6
477.4311 1.0 4
479.3810 1.0 4
484.4350 0.5 2
489.3319 1.0 4
492.6360 0.5 2
493.4206 0.5 2
497.4248 0.5 2
501.4212 0.5 2
503.3593 1.0 4
505.3974 0.5 2
507.5664 0.5 2
508.4171 1.0 4
511.4457 1.0 4
512.4149 0.5 2
513.4457 1.0 4
515.4493 0.5 2
516.3919 1.0 4
519.8347 0.5 2
525.4599 3.5 14
526.2755 1.0 4
527.4431 0.5 2
529.4985 0.5 2
530.4662 1.0 4
531.4840 1.5 6
537.4780 2.0 8
538.4528 2.0 8
539.4627 1.0 4
543.4536 1.5 6
543.8240 0.5 2
544.4984 0.5 2
545.4359 0.5 2
546.4804 1.0 4
547.4258 1.0 4
549.4194 0.5 2
551.4544 0.5 2
557.4849 1.5 6
558.4355 1.0 4
559.4355 1.0 4
561.4699 2.5 10
562.4599 2.0 8
563.3173 1.0 4
571.4443 2.0 8
572.4783 2.0 8
573.4619 2.0 8
574.4891 3.0 12
575.4638 2.0 8
576.4628 1.5 6
578.8885 1.0 4
579.4490 1.0 4
580.0292 0.5 2
580.7644 1.0 4
581.4032 1.0 4
581.9391 0.5 2
582.4042 1.0 4
583.8393 5.0 20
585.4476 15.0 60
586.4774 13.0 52
587.4741 248.0 999
587.6251 3.0 12
587.8826 1.5 6
588.4818 103.5 417
589.4754 36.0 145
590.4938 6.0 24
591.4580 1.5 6
593.2562 1.0 4
593.8771 2.5 10
594.9724 2.0 8
596.4630 3.5 14
599.3619 2.0 8
599.4798 141.5 570
599.6307 2.0 8
600.4771 61.0 246
600.9359 3.5 14
601.5141 10.5 42
602.5513 2.0 8
604.6912 4.5 18
605.9337 0.5 2
606.5335 2.0 8
607.4451 2.5 10
609.0216 0.5 2
609.7287 1.0 4
610.4892 1.0 4
612.2235 0.5 2
612.9257 0.5 2
613.4988 4.5 18
614.4709 2.0 8
615.9603 7.0 28
617.0550 0.5 2
617.4674 1.0 4
618.4097 2.5 10
618.9051 0.5 2
619.4580 1.0 4
620.6479 2.0 8
622.4799 1.0 4
623.6293 0.5 2
624.1375 0.5 2
624.4452 0.5 2
625.4758 1.0 4
626.5207 1.5 6
627.5798 0.5 2
628.5056 0.5 2
629.5396 1.0 4
630.5812 1.0 4
631.4621 1.0 4
632.5793 0.5 2
633.9806 0.5 2
641.1591 0.5 2
641.6338 0.5 2
642.5970 1.0 4
643.4796 0.5 2
644.5801 0.5 2
645.1511 0.5 2
645.5320 0.5 2
645.8449 0.5 2
653.4871 0.5 2
653.9799 0.5 2
654.7880 0.5 2
656.1588 0.5 2
662.0417 0.5 2
668.8231 0.5 2
669.5573 0.5 2
670.5966 0.5 2
675.0825 0.5 2
683.4971 0.5 2
689.4448 0.5 2
699.4908 0.5 2
702.7372 0.5 2
720.6771 0.5 2
721.1515 0.5 2
724.0443 0.5 2
728.5319 0.5 2
729.6160 0.5 2
741.6399 1.0 4
742.6317 0.5 2
743.5075 0.5 2
746.8691 0.5 2
755.6742 1.0 4
756.5723 0.5 2
769.5875 0.5 2
770.8506 0.5 2
771.6684 1.0 4
785.6525 0.5 2
797.8251 0.5 2
809.9543 0.5 2
812.6994 0.5 2
825.3868 0.5 2
849.6823 2.0 8
850.6190 1.0 4
851.6343 0.5 2
852.4000 1.5 6
853.4791 0.5 2
854.0422 0.5 2
862.7484 0.5 2
865.1089 1.0 4
865.4712 0.5 2
866.5583 1.0 4
867.6978 15.0 60
867.8513 1.5 6
868.6479 4.0 16
868.7702 2.0 8
869.6976 2.0 8
870.5611 3.0 12
871.4512 0.5 2
872.1573 1.5 6
873.1116 0.5 2
873.9027 0.5 2
874.4410 0.5 2
877.6263 0.5 2
883.5208 0.5 2
884.3486 0.5 2
884.7201 1.5 6
885.6547 1.0 4
886.7145 1.0 4
893.5915 0.5 2
903.8802 0.5 2
907.5379 0.5 2
920.8286 0.5 2
923.2023 0.5 2
//