MassBank Record: MSBNK-Kyoto_Univ-CA000040
ACCESSION: MSBNK-Kyoto_Univ-CA000040
RECORD_TITLE: beta-Cryptoxathin-5',6'-epoxide; FAB-EBEB; MS2; m/z: 568.43; [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: Takashi Maoka, Naoshige Akimoto, Yasuhiro Fujiwara, and Keiji Hashimoto, Structure of New Carotenoids with the 6-Oxo-? End Group from the Fruits of Paprika, Capsicum annuum, J. Nat. Prod., 67, 115-117 (2004).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000040.jpg
CH$NAME: beta-Cryptoxathin-5',6'-epoxide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H56O2
CH$EXACT_MASS: 568.42803
CH$SMILES: C(C(=CC=CC(C)=CC=CC=C(C=CC=C(C)C=CC(=C(C)3)C(C)(C)CC(C3)O)C)C)=CC(C21C)(C(CCC2)(C)C)O1
CH$IUPAC: InChI=1S/C40H56O2/c1-30(18-13-20-32(3)22-23-36-34(5)28-35(41)29-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-27-40-38(8,9)25-15-26-39(40,10)42-40/h11-14,16-24,27,35,41H,15,25-26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,23-22+,27-24+,30-16+,31-17+,32-20+,33-21+/t35-,39-,40+/m1/s1
CH$LINK: CAS
29291-23-4
CH$LINK: NIKKAJI
J819.777F
CH$LINK: INCHIKEY
LLQCIZOXARRMDO-HGTNRAFMSA-N
AC$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 105.1015
MS$FOCUSED_ION: PRECURSOR_M/Z 568.43
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=105.1015). set 999 for peak(m/z=568.4794,rel=3629).
PK$SPLASH: splash10-014i-2920020000-6a98987a678f9e32f77f
PK$NUM_PEAK: 678
PK$PEAK: m/z int. rel.int.
0.1694 0.01 0
13.0214 0.01 0
14.0168 0.01 0
15.0403 0.09 3
19.0085 0.02 1
20.3523 0.01 0
23.0063 0.12 4
25.0214 0.02 1
26.0119 0.12 4
27.0328 1.14 41
28.0480 0.13 5
29.0443 1.24 45
30.0429 0.05 2
31.0297 0.18 7
35.9851 0.02 1
37.0065 0.06 2
38.0272 0.37 13
39.0365 2.85 103
39.6550 0.01 0
40.0471 0.36 13
41.0541 7.56 274
42.0552 0.21 8
43.0429 11.01 400
43.4588 0.02 1
44.0579 0.14 5
45.0406 0.27 10
47.0237 0.01 0
49.0225 0.04 1
50.0262 0.68 25
51.0403 2.01 73
52.0345 0.69 25
53.0534 3.87 140
54.0485 0.25 9
54.3258 0.01 0
55.0693 11.01 400
56.0805 0.45 16
57.0831 3.76 136
58.0709 0.11 4
59.0727 0.65 24
60.0511 0.10 4
60.4369 0.01 0
61.0385 0.10 4
61.4503 0.01 0
62.0339 0.42 15
63.0428 1.37 50
64.0452 0.30 11
64.4858 0.03 1
65.0601 2.97 108
66.0576 0.58 21
67.0709 5.55 201
68.0689 0.29 11
69.0850 15.07 547
70.0746 0.26 9
71.0725 1.70 62
71.7303 0.02 1
72.0251 0.05 2
72.4604 0.02 1
73.0884 0.12 4
74.0351 0.31 11
75.0574 0.82 30
75.5549 0.05 2
76.0323 0.30 11
77.0548 9.84 357
77.4860 0.09 3
78.0680 2.00 73
79.0705 10.50 381
80.0797 1.32 48
81.0893 12.23 444
82.0666 0.35 13
82.4801 0.01 0
83.0931 3.92 142
84.0882 0.15 5
84.4787 0.01 0
85.0860 3.06 111
86.0331 0.22 8
87.0727 1.02 37
87.5974 0.01 0
88.0232 0.11 4
88.3154 0.03 1
89.0692 1.14 41
89.5003 0.15 5
90.0896 0.49 18
91.0829 21.92 796
92.0887 2.23 81
93.0968 15.46 561
94.1017 1.10 40
95.1082 13.10 476
96.0973 0.63 23
97.1002 1.27 46
98.0621 0.20 7
99.1160 0.35 13
99.5418 0.04 1
100.0282 0.08 3
100.2362 0.05 2
100.7350 0.06 2
101.0678 0.35 13
101.3838 0.07 3
102.0754 1.22 44
103.0783 3.56 129
104.0883 1.83 66
105.1015 27.52 999
106.1125 3.01 109
107.1177 14.79 537
108.1023 1.61 58
109.1231 8.19 297
110.0819 0.47 17
111.1007 1.15 42
111.4709 0.02 1
111.6574 0.01 0
112.0919 0.11 4
112.2932 0.03 1
113.0499 0.58 21
113.5749 0.07 3
114.0736 0.44 16
115.0747 10.43 379
116.0868 4.27 155
117.0816 11.32 411
117.5977 0.08 3
118.0886 2.52 91
119.0998 26.47 961
120.0976 3.16 115
121.1049 13.22 480
122.0960 1.37 50
123.1021 5.76 209
123.6523 0.05 2
124.0986 0.32 12
124.4758 0.03 1
125.0842 1.40 51
126.0479 0.48 17
127.0810 4.62 168
128.0704 12.11 440
129.0719 15.22 552
130.0774 6.27 228
131.0842 16.96 616
132.0811 3.34 121
133.0971 15.59 566
133.6557 0.12 4
134.0937 2.27 82
135.0997 7.18 261
136.0703 1.18 43
136.4615 0.03 1
137.1067 2.54 92
138.0642 0.41 15
138.5682 0.09 3
139.0766 2.02 73
140.0693 0.95 34
141.0756 10.34 375
142.0801 10.43 379
143.0843 18.18 660
144.0950 6.08 221
145.1054 20.79 755
146.1015 2.49 90
147.1097 7.79 283
148.1091 1.38 50
149.1234 4.11 149
150.0856 0.62 23
151.1116 2.42 88
152.0923 4.59 167
153.0851 6.04 219
154.0956 3.27 119
155.1113 12.87 467
156.1165 7.80 283
157.1241 17.25 626
158.1297 4.69 170
159.1432 13.23 480
160.1505 1.76 64
160.5423 0.09 3
161.1557 5.78 210
162.1364 0.84 30
163.1377 1.95 71
163.5149 0.18 7
164.1241 0.91 33
165.1241 10.65 387
166.1220 3.69 134
167.1306 8.29 301
167.6295 0.11 4
168.1383 3.87 140
169.1494 12.03 437
170.1385 4.37 159
171.1553 10.88 395
172.1529 2.33 85
173.1627 7.15 260
174.1788 1.04 38
175.1743 4.44 161
176.1406 1.34 49
177.1531 2.84 103
178.1107 4.60 167
179.1188 7.85 285
180.1204 4.18 152
181.1270 8.92 324
182.1328 3.65 132
183.1363 10.20 370
184.1519 2.51 91
185.1468 5.92 215
186.1350 1.28 46
187.1525 3.52 128
188.1104 0.81 29
189.1148 3.73 135
190.1355 1.53 56
191.1209 4.52 164
192.1097 3.46 126
193.1135 7.31 265
194.1178 3.86 140
195.1328 9.65 350
196.1253 3.02 110
197.1486 9.00 327
198.1450 1.72 62
198.4763 0.13 5
199.1535 3.57 130
200.1309 1.25 45
201.1505 2.13 77
202.0957 2.53 92
203.1308 3.80 138
204.1130 1.50 54
205.1304 5.22 189
206.1396 2.60 94
207.1348 5.73 208
208.1349 2.48 90
209.1470 6.60 240
210.1495 1.78 65
210.6842 0.12 4
211.1698 3.87 140
211.6511 0.11 4
212.1877 1.03 37
213.1713 2.59 94
214.1698 0.71 26
215.1601 3.02 110
216.1537 1.54 56
216.5039 0.13 5
217.1550 3.66 133
218.1509 1.68 61
219.1589 3.66 133
220.1805 1.98 72
221.1733 4.86 176
222.1928 1.29 47
223.1967 4.39 159
223.6179 0.11 4
224.1966 1.03 37
225.1795 2.86 104
226.1627 0.91 33
227.1974 1.82 66
228.1639 1.04 38
229.1631 2.10 76
230.1865 1.12 41
231.1826 2.62 95
232.1879 1.22 44
233.1891 3.10 113
234.2170 1.79 65
235.2015 2.58 94
236.1718 1.00 36
237.2037 2.22 81
238.2083 0.90 33
239.1884 1.89 69
240.2127 0.50 18
241.2301 1.63 59
242.1877 0.94 34
243.1911 1.72 62
244.1905 1.26 46
245.1873 1.80 65
246.1756 1.26 46
247.2200 2.63 95
247.7203 0.08 3
248.2060 0.62 23
249.2085 2.44 89
250.1937 0.92 33
251.2351 2.05 74
252.2062 1.06 38
253.2159 1.84 67
254.2318 0.53 19
254.6021 0.08 3
255.2268 1.76 64
256.2235 0.91 33
257.2147 1.36 49
258.2003 0.95 34
258.5490 0.08 3
259.2318 1.86 68
260.2239 0.65 24
261.2251 1.21 44
262.2311 0.62 23
263.2285 1.27 46
263.8105 0.09 3
264.2232 0.54 20
265.2329 1.13 41
266.1795 0.59 21
267.2415 1.87 68
268.2417 0.64 23
269.2334 1.35 49
270.2431 1.10 40
271.2516 1.44 52
271.6046 0.15 5
272.2646 0.71 26
272.6642 0.09 3
273.2792 1.06 38
274.2557 0.51 19
275.2399 1.12 41
276.2612 0.46 17
276.6273 0.08 3
277.2635 1.08 39
278.2529 0.65 24
279.2307 0.95 34
280.2471 0.64 23
281.2534 1.07 39
282.2896 0.98 36
283.2535 1.53 56
284.2858 0.67 24
285.2694 1.00 36
285.7695 0.11 4
286.2593 0.58 21
287.2641 0.98 36
287.7126 0.04 1
288.2278 0.51 19
289.2509 0.64 23
290.2193 0.33 12
290.6541 0.05 2
291.2738 0.73 26
292.2249 0.39 14
293.2651 0.62 23
294.2685 0.32 12
295.2736 0.87 32
296.2641 0.42 15
297.2830 1.10 40
298.2829 1.03 37
299.2637 1.13 41
300.2580 0.25 9
301.2348 0.67 24
302.2296 0.33 12
302.5780 0.08 3
303.2616 0.62 23
304.2079 0.38 14
305.3057 0.72 26
306.2494 0.42 15
307.2674 0.63 23
308.1655 0.19 7
308.4772 0.06 2
309.2656 0.68 25
310.2769 0.30 11
311.2631 0.83 30
312.2867 0.37 13
312.5110 0.15 5
313.2317 0.45 16
313.5824 0.06 2
314.2928 0.31 11
315.2620 0.48 17
315.7377 0.04 1
316.2789 0.21 8
316.6060 0.08 3
317.2946 0.68 25
318.2836 0.37 13
318.7105 0.02 1
319.2625 0.44 16
320.3352 0.33 12
321.2430 0.67 24
322.2551 0.40 15
323.2868 0.33 12
324.2561 0.19 7
324.7296 0.02 1
325.1720 0.31 11
326.1699 0.20 7
327.2708 0.31 11
327.6299 0.04 1
328.3153 0.20 7
329.2691 0.33 12
329.5941 0.06 2
330.2872 0.40 15
331.2860 0.68 25
332.3073 0.23 8
332.8340 0.04 1
333.2984 0.74 27
334.3224 0.58 21
334.7422 0.07 3
335.3005 0.73 26
335.7666 0.08 3
336.3011 2.58 94
336.7315 0.06 2
337.3272 0.56 20
338.2983 0.30 11
339.2994 0.30 11
340.3110 0.12 4
340.6642 0.06 2
341.2931 0.29 11
341.7104 0.05 2
342.3230 0.26 9
343.2800 0.36 13
343.8853 0.09 3
344.3191 0.32 12
345.3077 0.55 20
346.3233 0.66 24
347.3525 1.28 46
348.2820 0.50 18
349.3174 1.34 49
350.3158 0.30 11
351.3053 0.68 25
351.7411 0.04 1
352.3069 1.38 50
353.2699 0.31 11
354.2897 0.20 7
355.3052 0.21 8
356.2581 0.21 8
356.4658 0.10 4
357.3142 0.33 12
358.2719 0.30 11
359.3278 0.54 20
360.2851 0.33 12
361.2934 0.73 26
362.3122 0.83 30
363.3446 1.40 51
363.9050 0.09 3
364.3383 0.27 10
364.8256 0.05 2
365.3412 0.64 23
366.3471 0.24 9
367.2606 0.14 5
368.2787 0.16 6
368.8335 0.02 1
369.3494 0.21 8
370.3604 0.18 7
370.6999 0.07 3
371.2817 0.33 12
371.7709 0.03 1
372.3513 0.22 8
372.7924 0.04 1
373.3452 0.52 19
374.3882 0.29 11
375.3387 0.74 27
375.7661 0.04 1
376.3340 0.33 12
376.8109 0.08 3
377.3236 0.26 9
378.3087 0.40 15
378.8335 0.09 3
379.3853 0.23 8
380.3214 0.18 7
381.3727 0.21 8
382.3763 0.13 5
383.3502 0.24 9
384.3331 0.20 7
384.6952 0.04 1
385.3011 0.32 12
385.7710 0.05 2
386.4130 0.33 12
387.3364 0.49 18
387.7166 0.09 3
388.3977 1.19 43
389.3213 0.37 13
390.3603 0.20 7
391.3141 0.48 17
392.2770 0.25 9
393.3928 0.30 11
393.8002 0.04 1
394.3948 0.68 25
395.3191 0.08 3
396.4053 0.24 9
396.7679 0.09 3
397.3523 0.35 13
398.3563 0.17 6
399.4039 0.24 9
400.2747 0.18 7
400.4905 0.10 4
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411.5407 0.07 3
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413.3823 0.42 15
414.3557 0.31 11
415.3815 0.98 36
416.3640 0.52 19
416.9107 0.06 2
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419.3406 0.35 13
419.9250 0.04 1
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420.5603 0.13 5
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421.5099 0.10 4
421.8287 0.04 1
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437.4971 0.21 8
437.8733 0.10 4
438.2346 0.18 7
439.2720 0.29 11
439.9107 0.05 2
440.5645 0.41 15
441.4791 0.24 9
442.1089 0.11 4
442.4344 0.17 6
443.3087 0.14 5
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444.3496 0.36 13
444.6436 0.07 3
445.4041 0.52 19
446.3311 0.42 15
447.3273 0.46 17
447.9634 0.19 7
448.4946 0.18 7
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450.4828 0.13 5
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476.4420 7.94 288
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492.4207 0.09 3
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499.2715 0.02 1
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521.2959 0.27 10
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522.4775 0.38 14
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523.4297 0.49 18
524.5050 1.73 63
525.4693 6.68 242
526.2147 0.36 13
526.5807 0.27 10
526.9302 0.12 4
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528.0267 0.08 3
528.8892 0.20 7
529.5372 0.30 11
530.3143 0.26 9
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532.3907 0.41 15
533.2520 0.38 14
535.1682 1.26 46
536.4647 0.71 26
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539.3043 7.17 260
540.4435 2.24 81
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543.0916 0.40 15
545.4576 0.53 19
550.4370 16.60 603
551.4658 2.02 73
552.5096 1.58 57
553.5032 12.15 441
556.5372 0.68 25
568.4794 99.96 999
570.2833 11.73 426
571.0638 5.72 208
571.8127 2.45 89
572.8004 1.29 47
574.6797 0.54 20
//
system version 2.2.8-SNAPSHOT
