MassBank Record: MSBNK-Kyoto_Univ-CA000021
ACCESSION: MSBNK-Kyoto_Univ-CA000021
RECORD_TITLE: Capsorubin; FAB-EBEB; MS2; m/z: 600.42; [M]+*
DATE: 2016.01.19 (Created 2010.04.01, modified 2011.05.10)
AUTHORS: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
LICENSE: CC BY-SA
PUBLICATION: Akimoto, N.; Takashi, M.; Fujiwara, Y.; Hashimoto, K.; Analysis of carotenoids by FAB CID-MS2 (in Japanese). J. Mass Spectrom. Soc. Jpn. 2000, 48, 32-41. doi:10.5702/massspec.48.32
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000021.jpg
CH$NAME: Capsorubin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H56O4
CH$EXACT_MASS: 600.41786
CH$SMILES: C(=C(C=CC=C(C=CC(=O)C(C(C)(C)2)(C)CC(C2)O)C)C)C=CC=C(C=CC=C(C=CC(=O)C(C(C)(C)1)(C)CC(C1)O)C)C
CH$IUPAC: InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34?,39-,40-/m0/s1
CH$LINK: CAS
470-38-2
CH$LINK: KEGG
C08585
CH$LINK: LIPIDBANK
VCA0046
CH$LINK: NIKKAJI
J5.936F
CH$LINK: PUBCHEM 10778
CH$LINK: INCHIKEY
GVOIABOMXKDDGU-PATXDJBBSA-N
AC$INSTRUMENT: JMS-HX/HX 110A, JEOL
AC$INSTRUMENT_TYPE: FAB-EBEB
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: ATOM_GUN_CURRENT 5 mA
AC$MASS_SPECTROMETRY: BOMBARDMENT 6 kV xenon
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 3 kV
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: GAS_PRESSURE adjust to attenuate the intensity of the precursor ion by 30 %
AC$MASS_SPECTROMETRY: IONIZATION FAB
AC$MASS_SPECTROMETRY: MATRIX 1-2 uL m-NBA
AC$MASS_SPECTROMETRY: PROBE_TIP stainless-steel
MS$FOCUSED_ION: BASE_PEAK 109.0739
MS$FOCUSED_ION: PRECURSOR_M/Z 600.42
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=109.0739). set 999 for peak(m/z=600.3325,rel=6443).
PK$SPLASH: splash10-0udi-3920018000-e4178607c8b0db62a5ec
PK$NUM_PEAK: 712
PK$PEAK: m/z int. rel.int.
14.0293 0.01 1
15.0413 0.06 4
26.0488 0.03 2
27.0470 0.44 28
28.0524 0.04 3
29.0519 0.36 23
31.0411 0.06 4
37.0291 0.04 3
38.0417 0.09 6
39.0474 0.60 39
39.6049 0.01 1
40.0585 0.08 5
41.0523 1.53 99
42.0416 0.04 3
43.0329 1.94 125
44.0271 0.03 2
45.0240 0.05 3
49.0041 0.01 1
50.0285 0.11 7
51.0359 0.26 17
52.0316 0.12 8
53.0270 0.61 39
54.0601 0.05 3
55.0355 1.81 117
56.0327 0.04 3
57.0460 0.59 38
57.5272 0.01 1
59.0217 0.09 6
61.0149 0.02 1
62.0348 0.07 5
63.0188 0.19 12
63.7012 0.01 1
63.9969 0.04 3
64.2305 0.01 1
65.0242 0.39 25
66.0206 0.08 5
67.0260 0.91 59
67.6372 0.01 1
68.0062 0.06 4
69.0117 2.02 130
70.0376 0.04 3
70.4380 0.02 1
71.0134 1.03 66
72.9390 0.01 1
74.0168 0.07 5
75.0074 0.10 6
75.5945 0.01 1
76.0234 0.06 4
77.0218 1.51 97
78.0220 0.30 19
79.0226 1.39 90
80.0275 0.18 12
81.0341 1.21 78
82.0144 0.11 7
83.0414 12.10 780
84.0339 0.11 7
85.0532 2.12 137
85.5223 0.01 1
86.0148 0.03 2
87.0045 0.07 5
87.9062 0.03 2
89.0291 0.12 8
89.5328 0.02 1
90.0711 0.08 5
91.0408 2.89 186
92.0319 0.35 23
92.6320 0.02 1
93.0458 1.62 104
93.5297 0.02 1
94.0237 0.12 8
95.0379 1.37 88
96.0163 0.12 8
97.0326 0.62 40
98.0469 0.03 2
99.0192 0.51 33
99.4479 0.01 1
100.0433 0.02 1
101.0278 0.05 3
101.6529 0.02 1
102.0630 0.20 13
103.0599 0.61 39
103.6553 0.01 1
104.0377 0.32 21
105.0538 3.18 205
106.0633 0.23 15
106.4881 0.01 1
107.0635 1.36 88
108.0119 0.25 16
109.0739 15.50 999
110.0547 0.17 11
110.5182 0.01 1
111.0442 0.40 26
111.5834 0.01 1
111.9422 0.04 3
112.1089 0.02 1
113.0155 0.14 9
113.6117 0.02 1
114.0993 0.08 5
114.3063 0.04 3
115.0486 1.87 121
116.0420 0.62 40
117.0398 1.89 122
118.0405 0.36 23
119.0428 3.19 206
119.5488 0.02 1
120.0394 0.26 17
121.0260 1.93 124
122.0255 0.20 13
123.0336 0.52 34
123.9525 0.06 4
125.0397 3.26 210
126.0131 0.10 6
127.0514 2.37 153
128.0201 2.20 142
129.0321 2.46 159
130.0338 1.08 70
130.5112 0.03 2
131.0354 2.35 151
132.0193 0.52 34
133.0437 1.43 92
134.0125 0.16 10
135.0088 1.04 67
135.9565 0.10 6
137.0282 0.33 21
138.0451 0.05 3
139.0088 0.34 22
140.0250 0.14 9
141.0350 1.74 112
142.0402 1.63 105
143.0348 2.89 186
144.0421 1.02 66
145.0432 4.22 272
146.0187 0.46 30
147.0351 1.35 87
148.0303 0.16 10
149.0518 0.40 26
150.0238 0.09 6
151.0398 0.52 34
152.0538 0.71 46
153.0480 1.15 74
154.0624 0.66 43
155.0614 1.65 106
156.0777 1.08 70
157.0711 2.63 170
158.0534 0.78 50
159.0604 6.96 449
160.0459 0.28 18
161.0817 0.79 51
162.1274 0.08 5
163.0779 0.20 13
164.0682 0.13 8
165.0970 1.94 125
166.1024 0.65 42
167.1012 1.23 79
168.1023 0.51 33
169.0981 1.55 100
170.1158 0.55 35
171.1088 1.15 74
172.0898 0.46 30
173.1062 1.05 68
174.1067 0.11 7
174.4661 0.02 1
175.1352 0.22 14
176.0994 0.23 15
176.5818 0.02 1
177.0885 0.23 15
178.1010 0.84 54
179.0945 1.36 88
180.1069 0.51 33
181.1002 1.25 81
181.5721 0.05 3
182.1064 0.65 42
183.1010 1.27 82
184.0949 0.43 28
184.6011 0.03 2
185.0954 1.19 77
186.1194 0.24 15
187.1152 0.42 27
188.1161 0.11 7
189.1100 0.50 32
190.1153 0.19 12
190.5258 0.04 3
191.0906 0.65 42
192.0909 0.46 30
193.0858 1.08 70
194.0812 0.60 39
195.0787 1.79 115
196.0997 0.52 34
197.0908 1.53 99
198.0946 0.37 24
199.0913 0.64 41
200.1193 0.11 7
201.0788 0.24 15
202.1017 0.33 21
202.4736 0.06 4
203.0914 0.48 31
204.1001 0.20 13
205.1186 0.57 37
206.0714 0.41 26
207.0862 0.83 53
208.0970 0.44 28
209.0898 1.61 104
210.1032 0.32 21
211.0862 0.83 53
212.1067 0.14 9
212.4480 0.05 3
213.0891 0.41 26
214.0704 0.08 5
215.0955 0.44 28
216.0932 0.18 12
217.1363 0.47 30
218.1165 0.20 13
219.1078 0.61 39
220.1214 0.30 19
221.1277 2.09 135
222.1406 0.35 23
223.1198 0.84 54
224.1476 0.20 13
225.1199 0.53 34
226.1190 0.20 13
227.1606 0.26 17
228.1590 0.14 9
228.5526 0.03 2
229.1190 0.43 28
230.0949 0.18 12
231.1631 0.40 26
232.1258 0.20 13
233.1316 0.42 27
234.1897 0.24 15
235.1485 0.70 45
236.1669 0.34 22
237.1359 0.74 48
238.1598 0.16 10
239.1513 0.34 22
240.1151 0.11 7
240.5566 0.02 1
241.1698 0.19 12
242.1640 0.14 9
243.1742 0.35 23
244.1629 0.14 9
245.1379 0.30 19
246.1976 0.16 10
247.1374 0.35 23
248.1775 0.16 10
249.1805 0.53 34
250.1666 0.13 8
251.1593 0.30 19
252.1304 0.14 9
253.1818 0.12 8
254.1410 0.05 3
255.1743 0.16 10
256.1498 0.09 6
256.4667 0.04 3
257.1681 0.20 13
258.1772 0.16 10
259.1770 0.32 21
260.2401 0.17 11
260.5788 0.03 2
261.1858 0.33 21
262.1617 0.14 9
263.1755 0.38 24
264.2321 0.13 8
265.1947 0.20 13
265.7743 0.03 2
266.2550 0.07 5
267.1617 0.11 7
268.0796 0.03 2
269.1692 0.21 14
270.1096 0.11 7
271.2077 0.25 16
272.1613 0.10 6
273.1782 0.67 43
274.1544 0.09 6
275.2049 0.38 24
276.1454 0.11 7
277.2265 0.15 10
278.1919 0.05 3
279.1464 0.06 4
280.3138 0.06 4
281.2263 0.14 9
282.1610 0.06 4
282.5773 0.01 1
283.2332 0.12 8
284.2395 0.06 4
284.6733 0.02 1
285.1876 0.19 12
285.6989 0.02 1
286.2117 0.12 8
286.6363 0.02 1
287.2172 0.28 18
288.1897 0.09 6
288.5103 0.04 3
289.2383 0.22 14
290.2271 0.08 5
291.1498 0.12 8
292.1581 0.06 4
293.1176 0.15 10
293.9918 0.10 6
294.2729 0.04 3
294.5934 0.02 1
295.2314 0.10 6
295.6310 0.02 1
296.2628 0.04 3
297.1776 0.13 8
297.6627 0.02 1
298.2364 0.10 6
299.2148 0.27 17
300.2282 0.11 7
301.1991 0.28 18
302.2320 0.13 8
303.1718 0.20 13
303.6306 0.04 3
304.1671 0.03 2
305.2086 0.07 5
305.6787 0.02 1
306.2519 0.06 4
307.2209 0.06 4
308.0208 0.03 2
308.3217 0.02 1
308.6845 0.01 1
309.1122 0.06 4
309.4339 0.02 1
309.9663 0.03 2
310.5114 0.01 1
311.2119 0.14 9
312.1298 0.08 5
313.1984 0.13 8
313.6662 0.02 1
314.2022 0.06 4
315.2428 0.16 10
316.2598 0.03 2
317.2262 0.15 10
318.2626 0.04 3
319.1865 0.08 5
320.3107 0.04 3
321.2700 0.10 6
322.0816 0.05 3
322.3247 0.02 1
322.5217 0.01 1
323.2303 0.08 5
324.2552 0.05 3
325.1469 0.10 6
326.1516 0.07 5
327.1755 0.07 5
327.7098 0.01 1
328.2219 0.04 3
329.2828 0.04 3
329.8905 0.02 1
330.2628 0.04 3
331.2112 0.10 6
332.2870 0.03 2
333.3488 0.10 6
333.7181 0.01 1
334.4171 0.02 1
334.8549 0.01 1
335.2849 0.05 3
335.9968 0.01 1
336.4141 0.04 3
336.8155 0.02 1
337.3954 0.03 2
338.2524 0.03 2
339.3500 0.05 3
340.0882 0.02 1
340.9363 0.04 3
341.3008 0.06 4
341.5665 0.02 1
342.4260 0.02 1
343.2824 0.07 5
344.1612 0.03 2
344.4064 0.01 1
345.2233 0.07 5
346.2314 0.05 3
347.3177 0.13 8
348.3183 0.04 3
349.2568 0.05 3
350.1476 0.02 1
351.2793 0.15 10
352.3060 0.05 3
353.2435 0.32 21
353.7330 0.03 2
354.2832 0.04 3
354.4937 0.02 1
355.2881 0.04 3
356.1128 0.03 2
357.3045 0.05 3
358.0210 0.03 2
358.2971 0.03 2
359.2818 0.09 6
360.2842 0.04 3
361.2277 0.07 5
362.4539 0.03 2
363.2508 0.06 4
364.2618 0.09 6
365.2889 0.16 10
366.1304 0.05 3
366.4144 0.03 2
367.2982 0.05 3
367.9604 0.01 1
368.3785 0.02 1
369.2068 0.03 2
370.0687 0.02 1
370.6497 0.01 1
371.2116 0.03 2
372.0019 0.03 2
372.4011 0.04 3
373.3145 0.08 5
374.2855 0.05 3
375.2023 0.07 5
375.5537 0.02 1
376.3029 0.03 2
377.2104 0.11 7
377.6993 0.02 1
378.3114 0.13 8
379.2591 0.23 15
380.2692 0.06 4
381.1473 0.04 3
381.6375 0.01 1
382.5779 0.01 1
383.2933 0.01 1
384.2196 0.02 1
385.0693 0.02 1
385.4622 0.02 1
386.4079 0.02 1
387.2770 0.04 3
388.3588 0.02 1
388.7663 0.01 1
389.2697 0.07 5
390.2190 0.10 6
391.3044 0.21 14
392.3147 0.22 14
393.1861 0.08 5
394.0959 0.01 1
395.2954 0.01 1
396.3750 0.01 1
397.2932 0.05 3
398.0643 0.01 1
398.5155 0.01 1
398.8851 0.02 1
399.4771 0.03 2
400.1860 0.04 3
400.4693 0.02 1
400.8182 0.01 1
401.1270 0.02 1
401.6248 0.01 1
402.0714 0.01 1
403.3008 0.04 3
404.1221 0.03 2
405.1708 0.01 1
405.8946 0.01 1
406.3990 0.04 3
409.3799 0.03 2
410.2289 0.02 1
411.2672 0.03 2
411.5316 0.01 1
412.4386 0.02 1
413.3451 0.04 3
413.8346 0.02 1
414.1066 0.01 1
415.3306 0.07 5
416.1579 0.01 1
416.8364 0.02 1
417.2557 0.11 7
417.5886 0.04 3
418.3681 0.09 6
419.3013 0.24 15
420.2378 0.04 3
420.7037 0.01 1
421.1424 0.01 1
421.5763 0.02 1
422.1287 0.02 1
422.4906 0.01 1
423.0831 0.01 1
423.5988 0.02 1
424.2778 0.02 1
424.6046 0.01 1
425.4038 0.03 2
426.0318 0.02 1
426.3858 0.03 2
427.3503 0.11 7
427.8373 0.02 1
428.1770 0.05 3
428.4333 0.03 2
429.3243 0.17 11
430.2984 0.18 12
431.2492 0.09 6
432.3106 0.12 8
433.2344 0.04 3
434.3760 0.04 3
435.1623 0.02 1
435.4377 0.01 1
436.1199 0.02 1
436.9192 0.01 1
437.3436 0.01 1
438.1573 0.03 2
438.5290 0.01 1
439.0175 0.01 1
439.4357 0.01 1
440.2928 0.01 1
441.1628 0.01 1
441.5506 0.03 2
442.3694 0.03 2
443.4464 0.10 6
444.2990 0.42 27
445.2848 1.71 110
446.1776 0.20 13
447.0674 0.24 15
447.9925 0.03 2
448.6498 0.01 1
448.9305 0.01 1
450.2149 0.01 1
450.7794 0.01 1
452.0881 0.01 1
452.3399 0.01 1
452.7281 0.01 1
453.2093 0.01 1
453.6489 0.02 1
454.1429 0.02 1
454.9242 0.04 3
455.3815 0.04 3
456.2816 0.03 2
456.6233 0.01 1
457.2331 0.06 4
457.6503 0.02 1
458.3612 0.04 3
459.3257 0.11 7
460.3449 0.05 3
460.7462 0.01 1
461.2309 0.01 1
461.6033 0.01 1
462.0031 0.01 1
462.4365 0.04 3
463.0000 0.01 1
463.5266 0.02 1
464.0548 0.02 1
464.5911 0.01 1
465.4019 0.02 1
465.7424 0.02 1
466.2090 0.01 1
466.8182 0.03 2
467.4098 0.01 1
467.6566 0.01 1
468.2835 0.03 2
469.2648 0.03 2
469.9014 0.02 1
470.2991 0.03 2
471.3463 0.09 6
472.3968 0.36 23
473.2822 3.27 211
474.1564 0.10 6
474.7836 0.05 3
475.4317 0.05 3
476.1039 0.03 2
476.5098 0.03 2
476.9318 0.04 3
477.3185 0.02 1
477.7485 0.02 1
478.0036 0.01 1
478.4561 0.02 1
479.1959 0.03 2
479.7142 0.01 1
480.1636 0.03 2
480.5215 0.02 1
481.1891 0.03 2
481.4572 0.02 1
482.2404 0.01 1
482.5422 0.02 1
482.9788 0.01 1
483.7590 0.01 1
483.9949 0.01 1
484.4428 0.04 3
485.2584 0.05 3
486.1495 0.12 8
486.4288 0.04 3
486.9057 0.03 2
487.3200 0.03 2
487.6684 0.02 1
488.3718 0.25 16
488.9852 0.02 1
489.4943 0.02 1
490.5479 0.04 3
490.8113 0.02 1
491.1084 0.01 1
491.3863 0.01 1
492.1990 0.03 2
492.6649 0.03 2
493.3556 0.04 3
494.2227 0.06 4
494.7021 0.02 1
495.3756 0.03 2
495.8359 0.02 1
496.3218 0.01 1
496.9809 0.04 3
497.5359 0.02 1
498.1790 0.02 1
498.6859 0.02 1
499.3146 0.03 2
499.6820 0.02 1
500.4327 0.03 2
501.3230 0.02 1
501.8861 0.01 1
502.4846 0.04 3
502.7204 0.01 1
503.5066 0.02 1
504.6539 0.02 1
505.5991 0.02 1
505.8831 0.02 1
506.5571 0.01 1
507.4125 0.07 5
508.3691 0.61 39
509.3578 0.02 1
510.1492 0.02 1
510.5955 0.01 1
511.3355 0.03 2
512.3084 0.04 3
512.5573 0.02 1
513.4162 0.07 5
513.7245 0.04 3
514.3667 0.44 28
515.3286 0.25 16
515.8279 0.02 1
516.6501 0.02 1
516.9232 0.01 1
517.2829 0.01 1
518.1871 0.01 1
519.2985 0.04 3
520.2719 0.21 14
521.3585 0.07 5
522.3797 0.01 1
522.9360 0.02 1
524.4911 0.01 1
525.1197 0.02 1
525.7418 0.03 2
526.3190 0.08 5
527.3261 0.02 1
528.3813 0.09 6
529.2778 0.03 2
529.5953 0.01 1
529.9466 0.01 1
530.5048 0.01 1
530.9234 0.01 1
531.9836 0.02 1
532.5740 0.01 1
533.5428 0.01 1
533.9808 0.01 1
534.7990 0.01 1
535.6397 0.01 1
535.9510 0.01 1
536.4612 0.01 1
537.5314 0.01 1
538.4830 0.01 1
538.7798 0.01 1
539.3752 0.04 3
539.7555 0.01 1
540.2819 0.05 3
541.0009 0.03 2
541.3154 0.05 3
541.6750 0.01 1
542.2303 0.09 6
542.5369 0.04 3
543.3201 0.08 5
544.2142 0.07 5
544.8434 0.02 1
545.1180 0.02 1
546.1406 0.02 1
547.6609 0.02 1
549.1525 0.01 1
549.5475 0.01 1
550.8995 0.01 1
551.3989 0.02 1
552.0526 0.02 1
552.5472 0.03 2
553.5477 0.03 2
554.1146 0.03 2
554.8792 0.03 2
555.3818 0.05 3
555.7208 0.01 1
556.2524 0.06 4
556.5624 0.02 1
557.4235 0.23 15
558.3214 0.01 1
558.6508 0.03 2
559.2902 0.03 2
559.9296 0.03 2
560.4709 0.02 1
560.8116 0.01 1
561.4559 0.02 1
561.9025 0.01 1
562.9357 0.03 2
563.4644 0.02 1
564.2148 0.02 1
564.7515 0.03 2
565.2979 0.03 2
565.9609 0.04 3
567.4114 0.19 12
568.5522 0.02 1
569.1620 0.04 3
569.6241 0.02 1
570.3013 0.07 5
571.3492 0.39 25
574.5335 0.28 18
576.4308 0.34 22
578.6349 0.24 15
582.4031 5.73 369
583.3441 0.33 21
584.2514 0.32 21
585.3932 0.53 34
586.5013 0.11 7
590.0184 0.22 14
600.3325 99.97 999
602.3900 2.86 184
603.3636 1.31 84
604.6451 0.66 43
//
