MassBank Record: MSBNK-Kyoto_Univ-CA000019
ACCESSION: MSBNK-Kyoto_Univ-CA000019
RECORD_TITLE: Capsanthone; FAB-EBEB; MS2; m/z: 582.41; [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, 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] CA000019.jpg
CH$NAME: Capsanthone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H54O3
CH$EXACT_MASS: 582.40730
CH$SMILES: C(C(C)(C)1)C(CC1(C(=O)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C)C)C)C)=O
CH$IUPAC: InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,40+/m1/s1
CH$LINK: CAS
28368-01-6
CH$LINK: NIKKAJI
J900.962K
CH$LINK: INCHIKEY
RSVFJNWBMXVMGE-LXQXRHSASA-N
AC$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 83.0171
MS$FOCUSED_ION: PRECURSOR_M/Z 582.41
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=83.0171). set 999 for peak(m/z=582.3096,rel=3295).
PK$SPLASH: splash10-001i-3920030000-d0dd07e2ab48e97acb7f
PK$NUM_PEAK: 717
PK$PEAK: m/z int. rel.int.
0.0595 0.02 1
0.4575 0.02 1
1.0042 0.01 0
3.4080 0.01 0
10.2075 0.02 1
11.9939 0.01 0
13.9826 0.04 1
15.0000 0.09 3
19.9055 0.01 0
22.9829 0.02 1
24.0177 0.01 0
24.9802 0.01 0
25.9931 0.19 6
26.2694 0.01 0
26.9984 1.09 36
28.0035 0.11 4
29.0016 0.95 31
29.9890 0.02 1
30.5566 0.01 0
30.9783 0.10 3
32.3713 0.01 0
33.0374 0.01 0
36.9666 0.19 6
37.9774 0.48 16
38.9909 3.02 100
39.4987 0.01 0
39.9979 0.41 14
40.4178 0.01 0
41.0000 6.99 230
41.6625 0.01 0
42.0011 0.22 7
42.3582 0.01 0
42.9912 4.19 138
44.0064 0.07 2
44.9808 0.18 6
48.0003 0.02 1
48.9836 0.07 2
49.4780 0.01 0
49.9774 1.06 35
50.9783 2.14 71
51.9863 0.78 26
52.9940 3.48 115
53.6690 0.01 0
53.9967 0.13 4
54.3986 0.01 0
55.0048 10.18 336
56.0182 0.47 15
57.0187 2.51 83
57.4027 0.02 1
57.9939 0.02 1
59.0004 0.47 15
60.9859 0.09 3
61.9808 0.75 25
62.2931 0.03 1
62.9855 1.80 59
63.6081 0.03 1
64.0006 0.50 16
64.4172 0.01 0
64.9913 3.04 100
65.9947 0.66 22
66.3660 0.01 0
66.9984 4.19 138
67.4213 0.02 1
67.9845 0.16 5
68.3774 0.01 0
68.9932 8.79 290
69.4218 0.05 2
70.0145 0.11 4
70.9912 0.96 32
71.6166 0.01 0
72.0019 0.02 1
72.9636 0.05 2
73.3379 0.01 0
73.9772 0.56 18
74.9826 0.66 22
75.4123 0.07 2
75.9770 0.52 17
76.9901 9.33 308
77.9946 1.86 61
78.9970 6.92 228
79.9879 0.78 26
81.0040 6.11 201
82.0138 0.39 13
82.4749 0.02 1
83.0171 30.31 999
84.0166 0.36 12
84.4299 0.01 0
85.0016 2.44 80
85.9757 0.28 9
86.9750 0.35 12
87.9593 0.12 4
88.2122 0.06 2
88.9957 1.21 40
89.3485 0.12 4
89.9890 0.53 17
91.0089 18.14 598
92.0150 1.50 49
93.0153 9.20 303
93.5096 0.05 2
94.0111 0.56 18
95.0209 5.39 178
95.4504 0.08 3
96.0028 0.29 10
97.0305 1.90 63
97.4768 0.04 1
97.9837 0.20 7
99.0170 0.26 9
99.9974 0.06 2
100.9812 0.28 9
101.9999 1.02 34
103.0110 3.64 120
103.5276 0.06 2
104.0184 1.62 53
105.0194 18.66 615
106.0320 2.06 68
107.0297 7.23 238
107.5158 0.03 1
108.0200 0.87 29
108.3647 0.05 2
109.0352 4.37 144
109.9810 0.28 9
111.0038 1.07 35
111.9863 0.14 5
112.9942 0.35 12
113.2534 0.08 3
113.9784 0.39 13
114.9994 11.32 373
115.9966 3.87 128
117.0010 9.20 303
118.0139 2.01 66
119.0043 19.02 627
119.5008 0.10 3
120.0132 1.73 57
121.0022 8.15 269
121.4774 0.05 2
121.9927 1.38 45
122.9901 2.68 88
123.4922 0.02 1
123.9876 0.23 8
125.0006 7.68 253
125.9864 0.67 22
126.9879 3.61 119
127.9806 11.82 390
128.9845 12.94 426
129.9841 4.60 152
130.9834 12.36 407
131.9839 2.32 76
132.9900 8.68 286
133.9713 0.87 29
134.9855 6.78 223
135.9287 0.43 14
136.3759 0.06 2
136.9741 1.31 43
137.8771 0.23 8
138.9727 1.95 64
139.9838 0.73 24
140.9742 9.69 319
141.9802 9.05 298
142.9888 14.13 466
143.9940 4.95 163
144.9958 16.87 556
146.0031 1.87 62
146.9997 4.93 162
147.9899 0.73 24
148.4678 0.05 2
149.0031 2.54 84
149.5093 0.04 1
150.0275 0.50 16
151.0177 1.76 58
151.9984 4.83 159
152.9992 6.57 217
154.0024 2.96 98
155.0154 9.01 297
156.0233 6.29 207
157.0262 12.78 421
158.0315 3.43 113
159.0214 15.05 496
160.0328 1.31 43
161.0406 3.10 102
162.0256 0.35 12
163.0558 1.13 37
164.0439 0.89 29
165.0267 9.20 303
166.0371 3.30 109
167.0483 6.83 225
168.0558 2.85 94
169.0678 9.21 304
170.0615 3.49 115
171.0619 6.99 230
172.0690 1.80 59
173.0634 4.47 147
174.0689 0.74 24
175.0886 2.51 83
176.0403 1.08 36
177.0614 1.51 50
178.0293 5.05 166
179.0368 6.99 230
180.0375 3.06 101
181.0464 7.61 251
182.0499 3.05 101
183.0555 8.02 264
184.0573 2.19 72
185.0477 4.06 134
186.0463 0.99 33
187.0470 2.14 71
188.0016 0.36 12
189.0411 3.11 103
190.0300 1.04 34
191.0391 3.74 123
192.0322 2.82 93
193.0380 5.72 189
194.0473 3.29 108
195.0406 7.04 232
196.0451 2.76 91
197.0501 6.22 205
198.0602 1.15 38
199.0496 2.54 84
200.1018 0.80 26
201.0650 1.33 44
202.0241 2.22 73
203.0324 2.67 88
204.0275 1.01 33
204.3876 0.19 6
205.0443 2.97 98
206.0404 2.12 70
207.0599 4.96 163
208.0463 1.93 64
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210.0603 1.54 51
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212.0746 0.89 29
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215.0624 2.52 83
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219.0825 4.19 138
220.0821 1.40 46
221.0990 3.98 131
222.0980 1.41 46
223.0990 2.82 93
224.1096 0.78 26
225.1037 1.76 58
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227.0916 1.03 34
228.1116 1.06 35
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230.1189 0.83 27
231.0950 2.15 71
232.1260 1.16 38
233.1313 2.40 79
234.0940 0.91 30
235.1232 2.56 84
236.1327 0.62 20
237.1119 1.64 54
238.1299 0.41 14
239.1083 1.59 52
240.1255 0.67 22
241.1292 1.08 36
242.0856 0.47 15
243.1131 1.48 49
244.0994 0.76 25
245.1308 1.91 63
245.5625 0.17 6
246.1208 0.80 26
247.1313 2.17 72
248.1221 0.63 21
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251.1473 1.22 40
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253.1303 1.00 33
254.0828 0.47 15
254.6520 0.08 3
255.1423 1.10 36
256.0815 0.46 15
257.1402 1.27 42
258.1465 0.76 25
259.1252 1.25 41
260.1089 0.57 19
261.1316 1.28 42
262.1422 0.50 16
263.1376 1.24 41
264.1752 0.29 10
265.1355 0.92 30
266.1101 0.35 12
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269.1380 1.06 35
270.1417 0.43 14
271.1425 0.98 32
272.1763 0.44 15
273.1263 0.77 25
274.0969 0.36 12
275.1533 0.89 29
276.0973 0.48 16
277.1657 0.68 22
278.1755 0.30 10
279.1607 0.70 23
279.7342 0.05 2
280.1554 0.44 15
280.5938 0.06 2
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282.1410 0.61 20
283.1676 1.12 37
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284.4980 0.11 4
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286.1852 0.23 8
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294.1369 0.18 6
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301.5830 0.08 3
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302.4805 0.05 2
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306.0956 0.11 4
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307.5769 0.04 1
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331.1963 0.15 5
332.1870 0.10 3
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333.6788 0.02 1
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335.2136 0.31 10
335.6855 0.03 1
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337.2538 0.37 12
337.7934 0.05 2
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369.1680 0.10 3
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582.3096 99.96 999
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590.4252 0.25 8
590.8585 0.14 5
591.5463 0.13 4
592.1362 0.13 4
//
