MassBank Record: MSBNK-Kyoto_Univ-CA000029
ACCESSION: MSBNK-Kyoto_Univ-CA000029
RECORD_TITLE: beta-Carotene-5,6,5'8'-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] CA000029.jpg
CH$NAME: beta-Carotene-5,6,5'8'-diepoxide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H56O2
CH$EXACT_MASS: 568.42803
CH$SMILES: C(=CC(C)=CC=CC=C(C)C=CC=C(C)C(C=4)OC(C43)(CCCC(C)(C)3)C)C=C(C=CC(C21C)(C(CCC2)(C)C)O1)C
CH$IUPAC: InChI=1S/C40H56O2/c1-30(19-13-20-32(3)23-28-40-37(7,8)25-16-27-39(40,10)42-40)17-11-12-18-31(2)21-14-22-33(4)34-29-35-36(5,6)24-15-26-38(35,9)41-34/h11-14,17-23,28-29,34H,15-16,24-27H2,1-10H3/b12-11+,19-13+,21-14+,28-23+,30-17+,31-18+,32-20+,33-22+/t34?,38-,39-,40+/m1/s1
CH$LINK: INCHIKEY
HSOIPJLINDKQOV-FOTQGIOVSA-N
SP$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$FOCUSED_ION: BASE_PEAK 488.4550
MS$FOCUSED_ION: PRECURSOR_M/Z 568.43
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=488.4550). set 999 for peak(m/z=568.4069,rel=3593).
PK$SPLASH: splash10-014i-2931120000-39a4e9444181d1eeac07
PK$NUM_PEAK: 693
PK$PEAK: m/z int. rel.int.
0.1156 0.01 0
6.4021 0.01 0
14.0105 0.02 1
15.0195 0.12 4
22.9800 0.08 3
25.0142 0.01 0
26.0081 0.17 6
27.0181 0.94 34
28.0229 0.15 5
29.0337 1.00 36
30.0883 0.01 0
31.0424 0.02 1
35.0072 0.05 2
35.9195 0.02 1
37.0046 0.07 3
38.0069 0.23 8
38.4874 0.01 0
39.0191 2.39 86
39.4266 0.01 0
40.0285 0.40 14
41.0344 5.79 208
42.0324 0.18 6
43.0157 14.82 533
44.0317 0.11 4
44.3802 0.01 0
45.0272 0.11 4
45.4921 0.01 0
47.7615 0.01 0
48.3540 0.01 0
48.9850 0.04 1
50.0140 0.49 18
51.0147 1.44 52
52.0257 0.66 24
53.0334 2.92 105
53.5247 0.01 0
54.0409 0.17 6
55.0402 8.56 308
56.0503 0.29 10
57.0459 0.95 34
58.0487 0.05 2
59.0388 0.24 9
60.0172 0.05 2
60.5021 0.01 0
61.0326 0.07 3
62.0198 0.33 12
62.3649 0.01 0
63.0250 1.30 47
63.5345 0.01 0
64.0249 0.33 12
64.6551 0.03 1
65.0384 2.57 92
65.4890 0.02 1
66.0489 0.66 24
67.0441 4.17 150
67.5078 0.02 1
68.0395 0.38 14
69.0554 16.66 599
70.0412 0.39 14
70.5027 0.03 1
71.0389 2.28 82
71.5640 0.01 0
72.0206 0.03 1
73.0226 0.04 1
74.0194 0.31 11
74.3495 0.01 0
75.0366 0.63 23
76.0102 0.34 12
77.0275 7.75 279
78.0356 1.72 62
79.0454 8.05 289
80.0595 1.57 56
81.0527 7.31 263
81.7347 0.01 0
82.0386 0.41 15
83.0611 2.68 96
84.0498 0.14 5
85.0500 1.05 38
85.6835 0.01 0
86.0413 0.17 6
87.0249 0.23 8
87.4870 0.01 0
88.0491 0.12 4
89.0478 1.02 37
90.0040 0.38 14
91.0548 17.17 617
92.0644 1.92 69
93.0711 12.49 449
94.0733 1.00 36
95.0656 15.35 552
95.7187 0.02 1
96.0599 0.65 23
97.0693 0.97 35
97.4804 0.02 1
98.0495 0.13 5
98.5527 0.01 0
99.0317 0.22 8
99.3321 0.01 0
99.5686 0.02 1
99.9909 0.05 2
100.4712 0.09 3
101.1000 0.25 9
102.0749 0.86 31
103.0687 3.20 115
104.0603 1.67 60
105.0789 20.58 740
105.6510 0.05 2
106.0860 2.45 88
107.0874 11.82 425
108.0816 2.48 89
108.5388 0.07 3
109.0893 9.24 332
110.0696 0.31 11
111.0833 1.15 41
111.6855 0.03 1
112.0614 0.06 2
112.2642 0.04 1
113.0557 0.62 22
113.4806 0.11 4
114.0891 0.34 12
115.0544 8.50 306
116.0667 3.03 109
117.0658 8.15 293
118.0583 1.98 71
118.4069 0.15 5
119.0737 17.32 623
120.0853 2.29 82
121.0807 12.15 437
121.6445 0.11 4
122.0707 2.80 101
123.0797 7.05 253
124.0534 0.43 15
125.0610 0.72 26
125.4307 0.10 4
126.0413 0.49 18
127.0501 3.35 120
128.0588 10.10 363
129.0579 11.98 431
130.0582 4.73 170
131.0666 12.06 434
132.0666 2.83 102
133.0705 10.27 369
133.5427 0.16 6
134.0632 1.85 67
135.0667 12.84 462
136.0729 2.19 79
137.0802 1.88 68
137.5546 0.06 2
138.1024 0.26 9
138.4835 0.12 4
139.0650 2.39 86
139.5404 0.09 3
140.0438 0.60 22
140.3135 0.24 9
141.0596 8.54 307
142.0639 7.81 281
143.0652 13.27 477
144.0689 5.00 180
145.0749 15.32 551
145.5950 0.26 9
146.0778 2.41 87
147.0844 7.23 260
148.0698 1.47 53
149.0895 15.41 554
150.0767 1.31 47
150.4972 0.08 3
151.0983 1.55 56
152.0719 3.81 137
153.0758 5.27 189
154.0735 2.54 91
154.4493 0.18 6
155.0848 9.26 333
156.1012 5.95 214
157.1030 13.48 485
158.0972 2.96 106
159.1119 10.26 369
160.1063 1.57 56
161.1213 5.74 206
162.1174 1.33 48
163.1199 4.32 155
164.1246 4.73 170
165.1273 23.63 849
166.1038 3.54 127
167.1122 6.72 242
168.1214 3.00 108
169.1155 8.40 302
170.1301 3.49 125
171.1313 8.60 309
172.1176 2.42 87
173.1259 5.36 193
174.1236 1.29 46
174.6148 0.07 3
175.1418 3.44 124
176.1152 1.26 45
177.1319 9.92 357
178.0882 4.10 147
178.5523 0.15 5
179.1034 6.45 232
179.5308 0.18 6
180.1022 2.49 90
180.5284 0.13 5
181.1031 6.50 234
181.4982 0.20 7
182.1146 3.35 120
183.1153 7.56 272
184.1152 2.45 88
185.1071 5.66 203
185.6405 0.11 4
186.1254 1.85 67
187.1286 3.13 113
188.1066 0.66 24
189.1038 3.65 131
190.0915 1.44 52
191.1243 9.77 351
192.1175 5.16 185
193.1026 5.43 195
194.0897 2.86 103
195.1090 6.18 222
196.1130 2.69 97
197.1161 5.81 209
198.1227 1.76 63
199.1283 4.10 147
200.0999 1.15 41
200.5787 0.13 5
201.1210 2.30 83
201.5553 0.20 7
202.0893 2.04 73
203.1071 4.41 159
204.1182 1.58 57
205.1356 19.81 712
206.1188 3.06 110
207.1126 4.01 144
208.1156 1.67 60
209.1190 4.71 169
210.1200 1.56 56
211.1317 3.99 143
212.1569 1.45 52
213.1535 2.81 101
214.1172 0.71 26
214.4076 0.18 6
215.1322 3.18 114
216.1272 1.22 44
216.5399 0.23 8
217.1460 4.28 154
218.1638 3.69 133
218.6103 0.17 6
219.1587 3.05 110
219.6214 0.08 3
220.1628 1.41 51
221.1542 3.16 114
222.1737 1.20 43
223.1601 3.10 111
224.1747 1.06 38
225.1823 2.25 81
226.1700 0.92 33
227.1828 2.02 73
228.1654 1.21 43
229.1834 2.24 81
230.1804 1.01 36
231.1822 5.05 182
232.1610 0.91 33
232.5681 0.08 3
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234.1767 0.90 32
235.1551 1.96 70
236.1573 0.80 29
237.1672 2.08 75
238.1833 0.98 35
239.1719 2.18 78
240.2209 1.63 59
241.1781 2.75 99
241.6158 0.22 8
242.1751 0.70 25
243.1798 1.92 69
244.1717 0.86 31
245.1610 1.59 57
246.1872 0.91 33
247.1742 1.72 62
248.1703 0.98 35
249.1829 1.73 62
250.1592 0.54 19
251.1945 1.82 65
252.2051 1.09 39
253.2043 1.64 59
254.1333 0.39 14
255.2135 3.11 112
256.2133 1.23 44
257.1985 1.77 64
258.2239 1.77 64
259.1950 1.03 37
260.1739 0.54 19
260.6067 0.03 1
261.1869 0.93 33
261.5241 0.19 7
262.2149 0.38 14
263.2004 1.06 38
264.2010 0.62 22
264.6373 0.06 2
265.2108 1.36 49
266.2223 0.70 25
267.2134 1.75 63
267.7519 0.07 3
268.2034 1.11 40
268.6342 0.12 4
269.2334 2.35 84
270.2224 1.55 56
271.2427 3.71 133
272.2484 0.45 16
272.6245 0.09 3
273.2070 0.61 22
274.1657 0.23 8
274.6098 0.06 2
275.2384 0.85 31
275.7520 0.03 1
276.2302 0.55 20
277.2340 1.39 50
278.2115 0.33 12
278.6369 0.05 2
279.2469 1.03 37
280.2160 0.43 15
281.2519 1.96 70
282.2526 1.38 50
283.2624 4.76 171
284.2621 0.90 32
285.2532 0.73 26
286.2312 0.25 9
286.6159 0.07 3
287.2168 0.77 28
287.7082 0.02 1
288.2322 0.16 6
289.2716 0.63 23
290.2713 0.25 9
291.2445 1.11 40
292.2490 0.33 12
293.2434 0.92 33
294.2440 0.36 13
294.6185 0.11 4
295.2491 1.96 70
295.7052 0.09 3
296.2723 1.30 47
297.2676 1.41 51
298.2661 0.31 11
299.2070 0.46 17
300.1822 0.17 6
300.4786 0.07 3
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302.2014 0.20 7
303.2513 0.78 28
304.2036 0.38 14
304.6294 0.02 1
305.2347 0.83 30
306.1978 0.38 14
307.2501 0.87 31
308.2388 0.51 18
309.2381 3.38 122
310.2287 0.42 15
311.2477 0.70 25
312.1956 0.15 5
312.8836 0.11 4
313.2298 0.26 9
314.0265 0.09 3
315.2663 0.43 15
315.7539 0.04 1
316.2387 0.18 6
317.2723 0.55 20
318.2763 0.46 17
319.2835 1.02 37
320.2716 0.59 21
321.2509 1.60 58
322.2795 0.35 13
323.2398 0.47 17
324.2985 1.18 42
325.3113 0.24 9
325.6465 0.08 3
326.1574 0.15 5
326.6953 0.01 0
327.2391 0.31 11
327.9022 0.03 1
328.2941 0.14 5
329.2093 0.31 11
330.2632 0.33 12
330.6523 0.06 2
331.2785 0.54 19
332.2314 0.27 10
332.5410 0.07 3
333.2643 0.76 27
334.2930 0.54 19
335.2876 1.86 67
336.2942 17.40 625
337.2891 1.16 42
338.2678 0.23 8
338.6864 0.04 1
339.3077 0.28 10
340.3076 0.07 3
341.2718 0.20 7
341.7160 0.06 2
342.2869 0.15 5
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344.3146 0.24 9
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346.3026 0.43 15
347.3289 1.09 39
348.2689 0.74 27
349.2940 3.40 122
350.2686 0.63 23
351.2776 0.32 12
352.2390 0.18 6
353.2887 0.16 6
354.2056 0.12 4
354.6447 0.08 3
355.3123 0.62 22
356.2220 0.15 5
356.6552 0.05 2
357.3306 0.38 14
358.3391 0.23 8
359.3322 0.57 20
360.3133 0.36 13
361.3229 1.42 51
362.3223 0.76 27
362.7525 0.07 3
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363.8506 0.05 2
364.3527 0.12 4
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366.2387 0.13 5
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369.0806 0.15 5
369.6653 0.04 1
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372.7192 0.03 1
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374.3313 0.73 26
375.3250 1.62 58
376.3352 1.37 49
377.3814 0.24 9
378.1602 0.13 5
378.7791 0.07 3
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380.2877 0.16 6
380.8754 0.05 2
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384.8990 0.05 2
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388.4096 0.47 17
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430.5177 0.12 4
431.3732 0.61 22
432.3561 1.92 69
433.3316 0.18 6
433.8052 0.04 1
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434.6640 0.05 2
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437.2286 0.13 5
437.6334 0.04 1
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442.2922 0.13 5
442.9041 0.02 1
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488.4550 27.79 999
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519.6255 0.13 5
520.0604 0.05 2
520.5447 0.14 5
521.1041 0.03 1
521.5854 0.06 2
522.3638 0.06 2
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523.5576 0.38 14
524.4260 0.52 19
525.4745 0.99 36
526.4421 0.61 22
526.8111 0.15 5
527.4276 0.19 7
527.6091 0.09 3
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537.4711 0.70 25
538.4152 0.74 27
538.7079 0.36 13
539.5081 1.25 45
540.5484 0.63 23
541.3816 0.16 6
541.6909 0.14 5
541.9851 0.09 3
542.3275 0.19 7
544.2989 0.35 13
550.5628 7.86 283
551.5977 2.52 91
552.4764 2.44 88
553.5377 24.53 882
554.6188 0.44 16
568.4069 99.96 999
571.5823 4.12 148
572.6478 1.77 64
573.2617 0.97 35
//
