MassBank Record: MSBNK-Kyoto_Univ-CA000028
ACCESSION: MSBNK-Kyoto_Univ-CA000028
RECORD_TITLE: beta-Carotene-5,6,5'6'-diepoxide; 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
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000028.jpg
CH$NAME: beta-Carotene-5,6,5'6'-diepoxide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H56O2
CH$EXACT_MASS: 568.42803
CH$SMILES: C(C(=CC=CC(=CC=CC=C(C=CC=C(C=CC(C43C)(C(CCC4)(C)C)O3)C)C)C)C)=CC(C21C)(C(CCC2)(C)C)O1
CH$IUPAC: InChI=1S/C40H56O2/c1-31(19-13-21-33(3)23-29-39-35(5,6)25-15-27-37(39,9)41-39)17-11-12-18-32(2)20-14-22-34(4)24-30-40-36(7,8)26-16-28-38(40,10)42-40/h11-14,17-24,29-30H,15-16,25-28H2,1-10H3/b12-11+,19-13+,20-14+,29-23+,30-24+,31-17+,32-18+,33-21+,34-22+/t37-,38-,39+,40+/m1/s1
CH$LINK: INCHIKEY
JMZDCQZKLCHTFI-HPLZOGFXSA-N
SP$SCIENTIFIC_NAME: Capsicum annuum L.
SP$LINEAGE: cellular organisms; Eukaryota; Viridiplantae; Streptophyta; Streptophytina; Embryophyta; Tracheophyta; Euphyllophyta; Spermatophyta; Magnoliophyta; eudicotyledons; core eudicotyledons; asterids; lamiids; Solanales; Solanaceae; Solanoideae; Capsiceae; Capsicum
SP$LINK: NCBI-TAXONOMY 4072
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$FOCUSED_ION: BASE_PEAK 105.0736
MS$FOCUSED_ION: PRECURSOR_M/Z 568.43
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=105.0736). set 999 for peak(m/z=568.3694,rel=3085).
PK$SPLASH: splash10-014i-2920010000-434016784a73b8847241
PK$NUM_PEAK: 649
PK$PEAK: m/z int. rel.int.
0.5352 0.01 0
9.2470 0.02 1
11.9535 0.02 1
13.0086 0.02 1
14.0161 0.05 2
15.0231 0.19 6
22.9833 0.04 1
24.9766 0.02 1
26.0134 0.30 9
27.0199 2.02 62
28.0312 0.20 6
29.0347 1.53 47
29.9712 0.01 0
31.0102 0.02 1
33.7851 0.01 0
36.0102 0.02 1
36.5695 0.01 0
37.0026 0.17 5
37.3243 0.01 0
38.0090 0.57 18
38.5068 0.01 0
39.0160 4.05 125
39.4472 0.01 0
39.6808 0.01 0
40.0275 0.50 15
40.3481 0.01 0
41.0323 10.39 321
41.6825 0.01 0
42.0271 0.31 10
43.0136 29.76 918
44.0083 0.10 3
44.3632 0.01 0
45.0240 0.31 10
46.7001 0.01 0
49.0004 0.08 2
49.2436 0.01 0
50.0118 1.14 35
51.0159 2.63 81
51.5686 0.01 0
52.0235 1.04 32
52.4638 0.01 0
53.0289 4.75 147
54.0466 0.24 7
54.5541 0.01 0
55.0402 12.68 391
55.5298 0.02 1
56.0537 0.31 10
57.0459 1.52 47
57.4540 0.01 0
58.0383 0.16 5
59.0423 0.45 14
59.3590 0.01 0
60.0218 0.02 1
60.4555 0.01 0
61.0162 0.16 5
62.0104 0.59 18
62.4730 0.01 0
63.0202 2.18 67
63.4955 0.02 1
64.0202 0.53 16
64.2746 0.03 1
64.5507 0.01 0
65.0313 3.89 120
65.4545 0.04 1
66.0429 0.78 24
67.0417 6.60 204
68.0587 0.27 8
68.4916 0.03 1
69.0554 29.92 923
70.0449 0.36 11
70.5354 0.02 1
71.0353 6.22 192
71.6881 0.01 0
72.0438 0.06 2
73.0214 0.10 3
73.1951 0.04 1
74.0108 0.62 19
75.0403 0.90 28
76.0102 0.52 16
77.0275 11.89 367
78.0331 2.43 75
79.0380 12.22 377
80.0445 1.48 46
80.4669 0.02 1
81.0477 11.72 362
82.0335 0.60 19
82.5086 0.02 1
83.0510 3.15 97
83.5842 0.01 0
84.0460 0.12 4
84.3315 0.02 1
85.0474 3.12 96
86.0286 0.24 7
87.0210 0.65 20
87.4972 0.01 0
88.0376 0.20 6
89.0388 1.42 44
90.0629 0.64 20
91.0497 25.55 789
92.0618 2.53 78
93.0659 16.58 512
94.0720 0.96 30
95.0681 15.36 474
96.0430 0.44 14
96.3468 0.02 1
97.0732 1.46 45
97.6210 0.03 1
98.0521 0.30 9
98.5932 0.02 1
99.0565 0.36 11
99.5411 0.01 0
100.0393 0.11 3
101.0266 0.53 16
101.3426 0.10 3
102.0592 1.52 47
103.0634 4.90 151
104.0630 2.22 69
105.0736 32.37 999
106.0768 3.16 98
107.0821 15.79 487
108.0749 1.88 58
109.0907 17.49 540
109.5872 0.08 2
110.0749 0.43 13
111.0953 2.17 67
112.0881 0.07 2
113.0771 1.95 60
113.5475 0.17 5
114.0529 0.57 18
115.0544 15.39 475
116.0533 5.49 169
117.0644 12.94 399
118.0529 2.69 83
119.0724 27.43 847
120.0664 2.54 78
121.0712 13.54 418
122.0599 2.25 69
123.0689 8.22 254
124.0493 0.26 8
124.5394 0.03 1
125.0868 1.29 40
126.0427 0.92 28
127.0501 6.34 196
128.0520 17.58 543
129.0525 19.16 591
130.0596 7.57 234
131.0598 18.65 576
132.0584 3.58 110
133.0705 16.89 521
134.0660 1.76 54
135.0667 12.47 385
136.0577 1.45 45
137.0637 1.97 61
137.6098 0.04 1
138.0624 0.39 12
139.0636 5.32 164
140.0908 1.12 35
141.0512 14.58 450
142.0570 14.63 452
143.0624 22.82 704
144.0675 7.84 242
145.0777 24.35 751
146.0764 2.92 90
147.0817 8.62 266
148.0726 1.23 38
149.0881 8.27 255
150.0878 1.09 34
151.0689 2.10 65
152.0649 6.22 192
153.0744 8.54 264
154.0876 4.56 141
155.0834 14.72 454
156.0899 9.55 295
157.0959 25.02 772
158.1056 4.69 145
159.1091 16.48 509
160.1148 1.61 50
161.1143 6.74 208
162.0934 0.96 30
163.1171 3.96 122
164.1317 3.11 96
165.1117 21.26 656
166.1010 4.93 152
167.1094 10.05 310
168.1256 4.76 147
169.1169 15.08 465
170.1230 6.09 188
171.1284 14.71 454
172.1247 2.46 76
173.1316 7.43 229
174.1250 1.23 38
174.5339 0.12 4
175.1304 3.51 108
176.0825 1.61 50
177.1319 7.32 226
178.0939 7.02 217
179.0991 10.81 334
180.0993 4.56 141
181.1031 11.47 354
182.1031 4.40 136
183.1067 12.48 385
184.1138 2.99 92
185.1171 8.64 267
186.1126 1.85 57
187.1086 4.03 124
188.0823 1.00 31
189.1009 4.60 142
190.0844 2.10 65
191.1013 8.44 260
192.0988 5.51 170
193.0969 9.33 288
194.1012 4.48 138
195.1033 11.04 341
196.1087 3.35 103
197.1089 9.76 301
198.1069 1.87 58
199.1226 5.71 176
199.6025 0.24 7
200.1172 1.23 38
201.1167 2.61 81
202.0835 3.47 107
203.1027 4.74 146
204.1138 1.85 57
205.1197 12.84 396
206.1087 3.30 102
207.1140 7.26 224
208.1156 3.01 93
209.1234 8.27 255
210.1229 1.73 53
211.1288 6.17 190
212.1598 1.23 38
213.1404 3.51 108
214.1274 0.85 26
215.1191 4.82 149
216.1229 1.78 55
217.1416 6.00 185
218.1390 2.99 92
219.1340 4.62 143
220.1439 2.40 74
221.1498 5.13 158
222.1533 1.78 55
223.1616 4.43 137
224.1630 0.96 30
224.5946 0.18 6
225.1750 3.34 103
226.1335 1.45 45
227.1580 2.16 67
228.1405 1.37 42
229.1600 3.02 93
230.1789 1.62 50
231.1822 4.23 131
232.1624 1.64 51
233.1650 3.66 113
234.1650 1.30 40
235.1668 3.55 110
236.1748 1.10 34
237.1818 2.86 88
238.1789 0.93 29
239.1719 2.56 79
240.1829 1.23 38
241.1723 2.43 75
242.1605 0.97 30
242.6408 0.08 2
243.1769 2.78 86
244.1702 1.15 35
245.1668 2.09 65
246.1916 1.08 33
247.1654 2.54 78
248.2012 0.80 25
249.2006 2.51 77
250.1797 0.90 28
251.1886 1.94 60
252.1786 0.88 27
253.1984 2.22 69
254.1847 0.72 22
254.5316 0.08 2
255.1900 2.66 82
256.1809 0.97 30
257.2000 2.18 67
258.2018 1.47 45
259.1921 1.87 58
260.1886 0.82 25
261.2060 1.99 61
262.2075 0.46 14
262.6479 0.07 2
263.2063 1.91 59
264.2276 0.66 20
265.2137 1.99 61
266.1486 0.48 15
267.1825 1.55 48
268.1960 0.71 22
269.2216 2.14 66
270.2210 1.61 50
271.2295 3.05 94
272.2086 0.52 16
272.5994 0.14 4
273.1907 1.26 39
274.2130 0.42 13
275.2236 1.22 38
276.1977 0.54 17
276.6376 0.11 3
277.2281 1.66 51
278.1790 0.45 14
279.2336 1.14 35
280.2515 0.63 19
281.2327 1.68 52
282.2467 0.82 25
283.2328 3.95 122
284.2251 0.83 26
285.2369 1.33 41
286.2652 0.38 12
287.2345 0.85 26
288.2544 0.28 9
289.2303 1.01 31
290.2077 0.35 11
291.2445 1.06 33
292.2135 0.29 9
293.2508 1.15 35
294.2277 0.41 13
295.2225 1.40 43
295.7185 0.09 3
296.2427 0.89 27
297.2173 1.79 55
298.2439 0.51 16
298.5862 0.11 3
299.2115 0.62 19
300.2311 0.24 7
301.2361 0.70 22
301.7002 0.06 2
302.2236 0.29 9
303.2261 0.86 27
304.2051 0.20 6
304.5834 0.04 1
305.2466 0.90 28
305.6680 0.05 2
306.2141 0.30 9
307.2575 0.98 30
308.2447 0.35 11
309.2366 1.97 61
310.2287 0.35 11
311.2016 0.48 15
311.7171 0.06 2
312.2624 0.19 6
313.2269 0.42 13
314.2256 0.15 5
314.6196 0.07 2
315.2276 0.46 14
316.3116 0.20 6
317.2544 0.63 19
318.2391 0.34 10
318.7583 0.09 3
319.2776 0.85 26
320.2537 0.37 11
321.2494 0.77 24
322.2452 0.35 11
323.2413 0.44 14
324.2985 0.34 10
324.6381 0.05 2
325.2339 0.28 9
325.8118 0.03 1
326.3124 0.23 7
327.2808 0.35 11
328.2405 0.11 3
329.2436 0.44 14
330.2304 0.15 5
330.6985 0.02 1
331.2890 0.55 17
332.2731 0.26 8
333.2495 0.56 17
334.2885 0.36 11
334.5699 0.13 4
335.2667 1.12 35
336.2808 7.99 247
337.2727 0.90 28
338.2871 0.28 9
339.2794 0.18 6
339.6891 0.05 2
340.3344 0.14 4
341.2912 0.22 7
341.6847 0.05 2
342.2630 0.15 5
343.2440 0.37 11
344.2594 0.12 4
345.3003 0.50 15
345.6806 0.03 1
346.3160 0.23 7
347.3080 0.63 19
347.7497 0.05 2
348.2808 0.33 10
349.2761 2.09 65
350.2955 0.38 12
351.3194 1.43 44
352.1047 0.08 2
352.5317 0.07 2
353.2977 0.18 6
354.1339 0.07 2
354.5103 0.05 2
355.2914 0.20 6
355.9023 0.09 3
356.3654 0.16 5
356.7195 0.03 1
357.2439 0.20 6
357.8296 0.03 1
358.3900 0.11 3
359.2784 0.38 12
359.6398 0.05 2
360.2700 0.42 13
361.3050 1.53 47
362.3282 0.75 23
363.3172 1.33 41
364.3437 0.12 4
365.3151 0.25 8
366.3493 0.09 3
366.6781 0.05 2
367.2791 0.18 6
367.7843 0.13 4
368.2852 0.13 4
369.3228 0.23 7
370.3083 0.18 6
371.3342 0.31 10
372.2751 0.12 4
373.3123 0.73 23
374.3343 0.40 12
375.3250 0.95 29
376.2635 0.34 10
376.7268 0.04 1
377.3590 0.43 13
378.2843 0.25 8
379.2665 0.20 6
379.6911 0.04 1
380.3176 0.09 3
380.9038 0.02 1
381.3240 0.15 5
382.4038 0.07 2
383.3776 0.33 10
383.8607 0.06 2
384.3065 0.10 3
385.3164 0.21 6
386.3294 0.14 4
387.3665 0.31 10
388.3258 0.15 5
389.3347 0.74 23
389.9440 0.10 3
390.2643 0.15 5
391.2420 0.28 9
391.7047 0.03 1
392.3994 0.17 5
393.2665 0.11 3
393.9390 0.05 2
394.4062 0.13 4
395.3095 0.17 5
396.3162 0.23 7
396.7297 0.04 1
397.3724 0.21 6
398.2505 0.06 2
398.6341 0.03 1
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399.6157 0.08 2
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401.3333 0.36 11
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402.3617 0.77 24
403.3646 1.32 41
404.3842 1.14 35
405.3374 0.27 8
406.0586 0.12 4
406.2561 0.06 2
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409.3991 0.27 8
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415.3390 0.19 6
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416.7096 0.06 2
417.3613 0.35 11
417.8527 0.04 1
418.2827 0.22 7
418.5718 0.06 2
419.3434 0.49 15
419.8619 0.06 2
420.2995 0.08 2
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421.3827 0.21 6
422.3452 1.48 46
423.3587 0.22 7
424.4951 0.10 3
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428.3425 0.37 11
429.3132 0.55 17
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440.4237 0.21 6
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441.9098 0.06 2
442.3447 0.15 5
442.6267 0.05 2
442.9507 0.09 3
443.3286 0.13 4
443.9301 0.09 3
444.3321 0.25 8
445.4152 1.08 33
446.4113 0.10 3
446.8329 0.07 2
447.3881 0.17 5
447.7542 0.03 1
448.3544 0.19 6
449.3403 0.29 9
450.1957 0.07 2
451.2238 0.13 4
451.9142 0.08 2
452.4921 0.11 3
453.2216 0.18 6
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455.3820 1.79 55
456.4021 0.30 9
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458.9297 0.18 6
459.4455 0.34 10
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471.8916 0.76 23
473.5876 0.74 23
475.4159 1.54 48
476.4202 1.74 54
477.3961 0.10 3
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483.4328 1.74 54
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488.4234 13.18 407
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508.5647 0.10 3
509.5006 0.37 11
510.4570 0.59 18
511.4941 0.26 8
512.4009 0.32 10
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519.3751 0.14 4
519.9974 0.10 3
520.5567 0.14 4
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524.4711 0.74 23
525.4430 3.61 111
526.4000 0.34 10
527.2731 0.16 5
528.3503 0.15 5
529.5535 0.25 8
530.5182 0.23 7
532.3714 0.27 8
533.5179 0.21 6
534.2982 0.29 9
535.4359 1.14 35
537.1919 0.64 20
538.4302 1.02 31
539.5081 2.64 81
540.5123 3.09 95
541.8260 0.23 7
543.9445 0.31 10
546.2480 0.51 16
550.4742 7.78 240
551.5331 1.48 46
552.4764 1.16 36
553.5302 17.83 550
554.7523 0.43 13
568.3694 99.96 999
571.7999 3.49 108
573.0995 1.10 34
574.7040 0.55 17
//
