MassBank Record: MSBNK-Kyoto_Univ-CA000041
ACCESSION: MSBNK-Kyoto_Univ-CA000041
RECORD_TITLE: beta-Cryptoxathin-5,8-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
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000041.jpg
CH$NAME: beta-Cryptoxathin-5,8-epoxide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H56O2
CH$EXACT_MASS: 568.42803
CH$SMILES: C(O3)(C=C(C23C)C(CC(C2)O)(C)C)C(C)=CC=CC(=CC=CC=C(C)C=CC=C(C=CC(=C(C)1)C(C)(C)CCC1)C)C
CH$IUPAC: InChI=1S/C40H56O2/c1-29(18-13-19-31(3)23-24-35-32(4)22-15-25-38(35,6)7)16-11-12-17-30(2)20-14-21-33(5)36-26-37-39(8,9)27-34(41)28-40(37,10)42-36/h11-14,16-21,23-24,26,34,36,41H,15,22,25,27-28H2,1-10H3/b12-11+,18-13+,20-14+,24-23+,29-16+,30-17+,31-19+,33-21+/t34-,36?,40+/m0/s1
CH$LINK: INCHIKEY
DCWLOCNJVDYFMA-PAZCZHIKSA-N
SP$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$FOCUSED_ION: BASE_PEAK 488.4774
MS$FOCUSED_ION: PRECURSOR_M/Z 568.43
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=488.4774). set 999 for peak(m/z=568.3804,rel=3270).
PK$SPLASH: splash10-014i-2921120000-c5032d7d063bdf55b4ec
PK$NUM_PEAK: 667
PK$PEAK: m/z int. rel.int.
13.0039 0.01 0
14.0307 0.02 1
15.0081 0.06 2
19.0392 0.01 0
22.9928 0.04 1
25.0223 0.02 1
26.0252 0.14 5
27.0364 1.17 38
28.0397 0.17 6
29.0490 1.23 40
30.0288 0.02 1
31.0268 0.08 3
34.7109 0.01 0
36.0240 0.01 0
36.5091 0.01 0
37.0155 0.09 3
37.2403 0.01 0
37.5819 0.01 0
38.0343 0.26 9
38.3895 0.01 0
39.0406 3.09 101
39.4944 0.01 0
40.0482 0.44 14
41.0561 6.84 224
42.0531 0.23 8
43.0461 9.32 305
43.7793 0.01 0
44.0611 0.15 5
44.5175 0.01 0
45.0449 0.15 5
45.3185 0.01 0
46.0926 0.01 0
46.9651 0.01 0
47.9943 0.01 0
48.2962 0.01 0
49.0456 0.05 2
49.4001 0.01 0
50.0273 0.80 26
51.0414 2.06 67
52.0524 0.92 30
53.0568 3.77 123
54.0541 0.16 5
55.0715 9.92 324
55.7185 0.02 1
56.0874 0.28 9
57.0877 5.23 171
57.4924 0.01 0
58.0825 0.08 3
58.3758 0.01 0
59.0727 0.82 27
60.0616 0.02 1
61.0478 0.12 4
62.0374 0.44 14
62.6684 0.02 1
63.0546 1.64 54
64.0429 0.42 14
64.4502 0.02 1
65.0625 2.92 96
66.0779 0.82 27
67.0733 5.38 176
68.0785 0.42 14
69.0874 14.02 459
69.6791 0.01 0
70.0915 0.26 9
70.4864 0.03 1
71.0737 0.77 25
72.0799 0.02 1
72.5361 0.01 0
73.0248 0.05 2
74.0449 0.43 14
74.4856 0.01 0
75.0524 0.67 22
75.6721 0.05 2
76.0644 0.39 13
77.0585 9.53 312
77.5368 0.08 3
78.0642 2.16 71
79.0755 9.87 323
80.0722 1.36 44
81.0868 10.93 358
82.0816 0.40 13
82.5920 0.05 2
83.0905 3.49 114
83.6061 0.04 1
84.0971 0.09 3
85.0873 2.64 86
86.0470 0.28 9
87.0447 0.42 14
88.0347 0.17 6
89.0717 1.14 37
89.3736 0.11 4
90.0768 0.51 17
91.0906 21.38 699
91.7116 0.06 2
92.0977 2.60 85
93.1059 14.81 484
94.1082 1.15 38
94.5283 0.10 3
95.1146 14.15 463
96.0986 0.84 27
96.5582 0.01 0
97.1080 1.29 42
97.7365 0.02 1
98.0699 0.25 8
98.4479 0.01 0
99.0677 0.15 5
99.3615 0.02 1
100.1041 0.10 3
101.0980 0.34 11
101.4218 0.07 2
102.0872 1.07 35
103.0941 3.75 123
104.1054 2.27 74
105.1107 28.46 931
106.1165 3.36 110
107.1217 12.85 420
107.6191 0.06 2
108.1129 1.39 45
109.1218 6.60 216
110.1324 0.49 16
110.7041 0.03 1
111.1180 0.83 27
112.0119 0.11 4
112.5547 0.04 1
113.1140 0.39 13
114.0869 0.48 16
115.0828 10.36 339
116.0922 4.05 132
117.0950 10.97 359
118.0994 2.55 83
119.1052 26.78 876
120.1043 3.26 107
121.1117 11.51 377
122.0947 2.02 66
123.1034 5.95 195
124.0850 0.64 21
125.0747 8.46 277
126.0602 0.72 24
127.0837 3.59 117
128.0772 12.29 402
129.0815 14.41 471
130.0856 5.67 185
131.0937 15.67 513
132.1058 3.96 130
133.1067 14.66 480
134.1074 1.56 51
134.5773 0.09 3
135.0956 6.25 204
136.0923 3.14 103
137.1094 3.85 126
137.6943 0.04 1
138.0656 0.39 13
139.0738 1.82 60
140.1136 0.74 24
141.0839 10.01 327
142.0870 9.46 309
143.0954 17.27 565
144.0964 5.31 174
145.1096 19.37 634
146.1029 2.48 81
147.1111 8.77 287
148.1035 0.98 32
149.1234 3.85 126
150.1052 0.91 30
151.1004 8.56 280
152.1049 4.88 160
153.1005 5.71 187
154.1069 2.85 93
155.1169 11.67 382
156.1208 7.29 238
157.1367 17.11 560
158.1438 3.65 119
159.1488 10.96 359
160.1533 1.71 56
161.1529 5.14 168
161.6001 0.09 3
162.1506 1.68 55
163.1461 3.99 131
164.1397 1.05 34
165.1326 14.45 473
166.1291 3.37 110
167.1419 7.76 254
168.1440 3.51 115
169.1550 11.07 362
170.1612 4.58 150
171.1624 9.62 315
172.1586 2.17 71
173.1641 5.85 191
174.1646 1.35 44
175.1757 5.23 171
176.1235 1.14 37
177.1716 2.83 93
178.1264 5.23 171
179.1330 8.07 264
180.1461 8.43 276
181.1455 17.94 587
182.1428 3.82 125
183.1506 10.50 343
184.1548 2.44 80
185.1625 6.37 208
186.1550 1.96 64
187.1496 3.60 118
188.1505 1.14 37
189.1463 4.43 145
190.1197 1.73 57
191.1295 3.81 125
192.1155 2.99 98
193.1351 8.81 288
193.6839 0.31 10
194.1380 3.72 122
195.1385 8.97 293
196.1497 3.00 98
197.1543 8.10 265
198.1537 1.96 64
199.1535 3.79 124
200.1597 1.12 37
201.1592 2.75 90
202.1144 1.84 60
203.1351 4.09 134
204.1318 1.17 38
205.1376 3.33 109
206.1454 2.40 79
207.1420 5.91 193
208.1595 2.98 97
209.1586 6.25 204
210.1611 1.46 48
211.1669 3.92 128
212.1877 1.33 44
213.1945 2.31 76
214.1626 0.53 17
215.1543 2.88 94
215.5363 0.13 4
216.1726 1.12 37
217.1622 2.32 76
218.1771 1.02 33
218.6512 0.15 5
219.1793 3.89 127
220.1790 1.60 52
221.1966 11.26 368
222.1957 1.72 56
223.1952 3.66 120
224.2141 1.06 35
225.2057 2.19 72
226.1788 0.98 32
227.2076 1.56 51
228.1844 0.90 29
229.1908 2.21 72
230.1967 1.08 35
231.1987 2.18 71
232.1952 1.53 50
233.1993 3.32 109
234.2024 2.53 83
235.2030 3.24 106
236.1995 1.08 35
237.2169 2.67 87
238.2259 0.74 24
239.2118 2.29 75
240.2010 0.69 23
241.2183 1.59 52
242.2273 0.62 20
243.2219 1.61 53
244.1993 0.70 23
245.2078 1.74 57
246.2166 0.91 30
247.2302 3.43 112
248.2251 0.76 25
249.2158 2.10 69
250.2348 0.79 26
250.5990 0.06 2
251.2586 2.19 72
252.2459 1.05 34
253.2438 1.78 58
254.2215 0.61 20
255.2297 1.29 42
256.2309 0.68 22
257.2221 1.46 48
258.2121 0.57 19
258.6623 0.09 3
259.2436 1.54 50
260.2180 0.70 23
261.2399 1.26 41
262.1456 0.39 13
263.2623 1.27 42
264.2556 0.72 24
265.2521 1.43 47
266.2769 0.70 23
267.2665 1.35 44
268.2550 0.68 22
269.2585 1.14 37
270.2416 0.39 13
271.2545 1.39 45
272.2588 0.74 24
272.6584 0.11 4
273.2689 1.18 39
274.2734 0.74 24
275.2605 0.78 26
276.2759 0.40 13
277.2074 0.83 27
278.2691 0.53 17
279.2912 0.96 31
280.2855 0.31 10
281.2741 0.89 29
281.7840 0.07 2
282.2851 0.55 18
283.2491 0.91 30
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284.2961 1.02 33
285.2961 1.36 44
286.2918 1.40 46
287.2997 1.82 60
288.2663 0.35 11
289.2701 0.71 23
290.2785 0.28 9
290.6866 0.06 2
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292.2545 0.32 10
292.7724 0.06 2
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297.2563 1.05 34
298.2992 0.67 22
299.2726 3.02 99
300.2980 0.42 14
301.2852 0.68 22
302.2548 0.28 9
303.2809 0.64 21
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306.2924 0.27 9
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311.2795 1.15 38
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337.3078 0.90 29
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352.3233 15.01 491
353.2982 0.78 26
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357.3501 0.71 23
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360.3972 1.19 39
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364.3249 0.33 11
365.3472 2.53 83
366.3531 0.19 6
367.4205 0.09 3
367.8601 0.05 2
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368.5045 0.05 2
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372.4022 0.72 24
373.3602 0.70 23
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386.4025 3.96 130
387.3843 1.55 51
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553.5347 16.19 530
568.3804 99.96 999
571.8143 2.28 75
573.1621 0.75 25
574.1153 0.36 12
//
system version 2.2.8-SNAPSHOT
