MassBank Record: MSBNK-Kyoto_Univ-CA000020
ACCESSION: MSBNK-Kyoto_Univ-CA000020
RECORD_TITLE: Capsanthone-3,6-epoxide; FAB-EBEB; MS2; m/z: 598.40; [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 Takashi Maoka, Yasuhiro Fujiwara, Keiji Hashimoto and Naoshige Akimoto, Capsanthone 3, 6-epoxide, a new carotenoid from the Fruits of the Red Paprika Capsicum annuum L. J. Agric. Food Chem., 49, 3965-3968 (2001). doi:10.1021/jf010338s
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000020.jpg
CH$NAME: Capsanthone-3,6-epoxide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H54O4
CH$EXACT_MASS: 598.40221
CH$SMILES: C(C(C)(C)1)C(CC1(C(=O)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(C(C)(O)2)(C(C)(C)3)OC(C3)C2)C)C)C)C)=O
CH$IUPAC: InChI=1S/C40H54O4/c1-29(17-13-19-31(3)21-22-35(42)38(9)26-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)27-34(44-40)28-39(40,10)43/h11-24,34,43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,38-,39+,40+/m0/s1
CH$LINK: NIKKAJI
J1.581.157I
CH$LINK: INCHIKEY
JVHYYZMBYJJGJM-ZMDGZUOKSA-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$FOCUSED_ION: BASE_PEAK 83.0759
MS$FOCUSED_ION: PRECURSOR_M/Z 598.40
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=83.0759). set 999 for peak(m/z=598.5135,rel=7057).
PK$SPLASH: splash10-0002-3930050000-b34c5111f8a0858d7f3f
PK$NUM_PEAK: 736
PK$PEAK: m/z int. rel.int.
0.1358 0.02 1
15.0232 0.05 4
19.8620 0.04 3
22.9814 0.03 2
26.0001 0.03 2
27.0196 0.35 25
28.0326 0.05 4
29.0301 0.33 23
30.9995 0.03 2
36.9938 0.03 2
38.0181 0.11 8
38.5017 0.01 1
39.0217 1.05 74
39.4975 0.01 1
40.0187 0.15 11
41.0401 2.81 198
42.0310 0.19 13
43.0196 10.41 735
44.0066 0.04 3
45.0435 0.09 6
49.0499 0.01 1
50.0054 0.28 20
51.0286 0.69 49
52.0354 0.22 16
53.0375 1.21 85
54.0415 0.09 6
55.0510 4.80 339
55.7265 0.01 1
56.0598 0.30 21
57.0629 0.58 41
58.0285 0.11 8
59.0572 0.18 13
60.0480 0.01 1
61.0261 0.04 3
62.0143 0.16 11
63.0331 0.43 30
63.9940 0.11 8
64.5872 0.01 1
65.0440 0.99 70
66.0455 0.23 16
66.4319 0.02 1
67.0612 1.42 100
68.0594 0.16 11
69.0487 4.76 336
70.0441 0.40 28
71.0521 0.87 61
71.9982 0.01 1
73.0544 0.08 6
73.6473 0.01 1
74.0044 0.08 6
75.0250 0.16 11
75.1965 0.07 5
75.5489 0.02 1
76.0268 0.11 8
77.0474 2.81 198
78.0465 0.60 42
79.0578 2.84 201
79.6462 0.01 1
80.0497 0.64 45
80.4325 0.02 1
81.0630 2.76 195
82.0435 0.48 34
83.0759 14.15 999
84.0699 0.23 16
84.4544 0.01 1
85.0479 0.47 33
86.0257 0.08 6
87.0504 0.34 24
88.0090 0.04 3
88.6161 0.02 1
89.0362 0.35 25
89.4012 0.02 1
90.0307 0.25 18
90.5295 0.06 4
91.0629 5.64 398
92.0745 0.80 56
93.0817 3.64 257
94.0721 0.34 24
95.0741 3.43 242
96.0818 0.44 31
96.5487 0.02 1
97.0848 1.67 118
98.0445 0.21 15
98.5327 0.01 1
99.0517 0.16 11
99.4566 0.01 1
100.1136 0.02 1
101.0931 0.13 9
102.0691 0.37 26
103.0649 1.11 78
103.5831 0.01 1
104.0780 0.58 41
105.0889 7.10 501
106.0877 0.78 55
107.0939 2.88 203
108.0818 0.77 54
109.1010 2.50 177
110.0825 0.22 16
110.5414 0.01 1
111.0811 1.95 138
111.4478 0.03 2
112.0673 0.06 4
113.1103 0.91 64
113.4938 0.06 4
114.0914 0.24 17
115.0597 3.16 223
116.0751 1.24 88
117.0721 3.14 222
117.5605 0.04 3
118.0863 0.63 44
119.0935 6.34 448
120.0808 0.85 60
121.0838 3.46 244
122.0653 1.11 78
123.0856 2.40 169
124.0900 0.29 20
124.5072 0.03 2
125.0959 6.94 490
126.0656 0.31 22
127.0582 1.44 102
128.0681 3.97 280
129.0749 4.99 352
130.0758 1.62 114
131.0766 4.47 316
132.0887 1.51 107
133.0890 3.83 270
134.1080 0.54 38
135.0816 3.28 232
136.0855 0.91 64
137.0847 1.05 74
138.0487 0.40 28
139.0826 2.36 167
140.0868 0.28 20
141.0643 2.87 203
142.0737 3.14 222
143.0856 5.52 390
144.0780 2.27 160
145.0906 7.27 513
146.0925 0.97 68
147.0895 2.44 172
148.0815 0.47 33
148.3833 0.06 4
149.0938 1.27 90
149.4389 0.09 6
150.0997 0.25 18
151.0754 0.82 58
152.0773 1.38 97
152.5644 0.13 9
153.1024 3.33 235
154.0883 1.14 80
155.1019 4.06 287
156.1209 2.26 160
157.1185 5.69 402
158.1199 1.52 107
159.1178 6.11 431
160.1165 2.90 205
161.1221 2.02 143
162.1359 0.36 25
162.5345 0.04 3
163.1402 0.96 68
164.1438 0.23 16
165.1077 3.21 227
166.1219 1.28 90
167.1233 2.58 182
168.1241 0.99 70
169.1407 3.44 243
170.1521 1.60 113
170.5761 0.05 4
171.1552 3.20 226
172.1289 1.00 71
173.1470 1.96 138
173.6473 0.07 5
174.1387 0.33 23
175.1508 1.03 73
176.1530 0.36 25
177.1423 0.54 38
178.1157 1.67 118
179.1231 3.08 217
180.1175 1.07 76
181.1398 4.32 305
182.1325 1.37 97
183.1350 3.01 213
183.6615 0.04 3
184.1366 0.80 56
184.5724 0.02 1
185.1496 2.35 166
186.1388 0.57 40
187.1439 1.10 78
188.1237 0.33 23
188.4966 0.04 3
189.1163 1.20 85
190.1339 0.51 36
191.1125 1.36 96
192.1131 1.08 76
192.6151 0.05 4
193.1279 1.99 140
194.1236 1.14 80
195.1335 3.45 244
196.1303 0.84 59
197.1460 3.05 215
198.1424 0.90 64
198.5282 0.07 5
199.1439 1.45 102
200.1368 0.41 29
201.1333 0.89 63
202.1135 0.85 60
203.1156 1.16 82
204.0845 0.33 23
204.4962 0.04 3
205.1185 1.10 78
206.1115 0.69 49
206.5405 0.05 4
207.1358 2.00 141
208.1483 1.54 109
208.5546 0.07 5
209.1413 2.55 180
210.1471 0.68 48
211.1642 1.76 124
212.1648 0.35 25
212.5211 0.04 3
213.1536 1.15 81
214.1660 0.27 19
215.1542 1.03 73
216.1228 0.40 28
217.1645 0.74 52
218.1386 0.47 33
219.1673 2.48 175
220.1717 0.54 38
221.1952 4.50 318
222.1804 0.77 54
223.1923 1.62 114
224.1939 0.52 37
225.1928 1.13 80
226.1626 0.40 28
227.1763 0.58 41
227.6748 0.04 3
228.1967 0.42 30
229.1957 0.85 60
229.6837 0.03 2
230.2185 0.32 23
231.1841 0.77 54
231.6663 0.03 2
232.2139 0.66 47
233.1986 1.88 133
234.2376 0.85 60
234.6198 0.08 6
235.1931 1.16 82
236.1925 0.31 22
236.7274 0.14 10
237.2016 0.99 70
238.1940 0.34 24
239.2086 0.78 55
239.6397 0.07 5
240.1971 0.33 23
240.6829 0.07 5
241.2015 0.52 37
241.6096 0.08 6
242.1969 0.27 19
243.1802 0.61 43
244.1779 0.27 19
245.1807 0.96 68
246.2150 1.69 119
247.2216 1.72 121
248.2239 0.41 29
249.2047 0.93 66
250.1452 0.24 17
251.2063 0.73 52
252.2381 0.23 16
253.1998 0.41 29
254.2151 0.22 16
255.2041 0.34 24
256.1512 0.16 11
257.2207 0.40 28
257.6875 0.04 3
258.2154 0.57 40
259.2118 0.74 52
260.1879 0.21 15
261.2270 0.93 66
262.2383 0.26 18
262.7134 0.07 5
263.2294 0.72 51
264.2397 0.19 13
265.2346 0.42 30
266.2455 0.20 14
267.2097 0.21 15
268.1615 0.22 16
268.7176 0.03 2
269.2408 0.30 21
270.2325 0.24 17
270.7308 0.17 12
271.2386 1.18 83
271.7638 0.03 2
272.2592 0.37 26
272.6697 0.05 4
273.2360 0.71 50
274.2383 0.39 28
274.6395 0.03 2
275.2471 0.62 44
276.2121 0.28 20
277.2541 0.67 47
277.7870 0.09 6
278.2791 0.12 8
278.6062 0.04 3
279.2714 0.22 16
280.2325 0.16 11
281.2710 0.33 23
282.2703 0.13 9
282.6953 0.05 4
283.2542 0.28 20
284.3045 0.27 19
285.2826 1.02 72
286.2752 3.60 254
287.2695 1.16 82
287.8133 0.02 1
288.2626 0.10 7
289.2606 0.47 33
290.2258 0.24 17
291.2369 0.54 38
292.2120 1.28 90
293.3073 0.24 17
293.8136 0.03 2
294.2818 0.17 12
295.3019 0.27 19
295.6362 0.02 1
296.3302 0.11 8
297.2845 0.53 37
297.5969 0.04 3
298.2849 1.14 80
299.2807 1.80 127
300.2878 0.43 30
301.3189 0.29 20
302.2333 0.15 11
303.2190 0.18 13
303.7277 0.02 1
304.2475 0.14 10
304.7975 0.02 1
305.2273 0.25 18
306.1852 0.08 6
306.4508 0.04 3
306.7765 0.01 1
307.2682 0.21 15
308.3610 0.09 6
309.2214 0.33 23
310.2513 0.36 25
311.2736 0.92 65
311.7578 0.04 3
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313.2538 0.37 26
313.8570 0.03 2
314.2893 0.04 3
315.2491 0.20 14
316.2613 0.13 9
316.5734 0.02 1
317.2594 0.15 11
318.2641 0.14 10
319.3324 0.13 9
320.2583 0.09 6
321.1827 0.15 11
322.2199 0.15 11
323.2843 0.29 20
323.6270 0.03 2
324.2997 0.28 20
325.3010 0.45 32
326.2613 0.08 6
327.2614 0.07 5
328.1363 0.05 4
329.2209 0.07 5
329.9166 0.01 1
330.3105 0.06 4
330.6187 0.02 1
331.2717 0.11 8
332.2410 0.11 8
332.7813 0.02 1
333.2565 0.08 6
334.3183 0.08 6
335.2436 0.20 14
336.2549 0.07 5
336.8831 0.03 2
337.3316 0.20 14
338.2993 0.09 6
339.3202 0.07 5
340.4223 0.04 3
340.6319 0.02 1
341.3292 0.02 1
341.9535 0.04 3
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343.3040 0.15 11
343.8092 0.02 1
344.3766 0.04 3
344.7930 0.03 2
345.2730 0.18 13
345.8579 0.01 1
346.3396 0.09 6
347.3094 0.17 12
348.2238 0.07 5
349.3641 0.21 15
350.3392 0.14 10
350.6669 0.02 1
351.3287 0.81 57
352.3168 0.37 26
353.2844 0.22 16
354.5530 0.03 2
354.8045 0.02 1
355.4095 0.05 4
356.1721 0.05 4
357.3282 0.06 4
358.4208 0.02 1
358.7028 0.03 2
359.2746 0.17 12
359.7621 0.01 1
360.3787 0.10 7
361.2630 0.22 16
361.7889 0.01 1
362.3085 0.09 6
363.3015 0.39 28
364.3456 0.69 49
365.3740 0.92 65
366.3266 0.14 10
367.0164 0.03 2
367.3813 0.06 4
368.3916 0.01 1
369.3430 0.03 2
370.3185 0.04 3
371.2415 0.04 3
372.2762 0.06 4
372.6653 0.04 3
373.2999 0.07 5
374.3987 0.13 9
375.3207 0.16 11
375.7354 0.03 2
376.3193 0.18 13
377.3213 0.71 50
378.3824 1.36 96
379.3575 0.45 32
379.9129 0.01 1
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380.8184 0.03 2
381.1500 0.02 1
381.4146 0.01 1
382.2086 0.03 2
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383.1734 0.03 2
384.1558 0.03 2
384.4492 0.02 1
384.9405 0.01 1
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390.3338 0.53 37
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441.3557 0.11 8
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443.3712 0.41 29
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445.3424 2.49 176
446.3857 0.13 9
446.8546 0.02 1
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529.7820 0.03 2
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555.5032 2.72 192
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559.2522 0.01 1
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//
system version 2.2.6-SNAPSHOT