MassBank Record: MSBNK-Kyoto_Univ-CA000043
ACCESSION: MSBNK-Kyoto_Univ-CA000043
RECORD_TITLE: beta-Cryptoxathin-5,6,5',6'-diepoxide; FAB-EBEB; MS2; m/z: 584.42; [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] CA000043.jpg
CH$NAME: beta-Cryptoxathin-5,6,5',6'-diepoxide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H56O3
CH$EXACT_MASS: 584.42295
CH$SMILES: C(=C(C=CC=C(C=CC(O4)(C4(C)3)C(CC(C3)O)(C)C)C)C)C=CC=C(C=CC=C(C=CC(C21C)(C(CCC2)(C)C)O1)C)C
CH$IUPAC: InChI=1S/C40H56O3/c1-30(18-13-20-32(3)22-26-39-35(5,6)24-15-25-37(39,9)42-39)16-11-12-17-31(2)19-14-21-33(4)23-27-40-36(7,8)28-34(41)29-38(40,10)43-40/h11-14,16-23,26-27,34,41H,15,24-25,28-29H2,1-10H3/b12-11+,18-13+,19-14+,26-22+,27-23+,30-16+,31-17+,32-20+,33-21+/t34-,37+,38+,39-,40-/m0/s1
CH$LINK: NIKKAJI
J819.779B
CH$LINK: INCHIKEY
ONQKWANDXQNLEJ-KPJLXDRMSA-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 504.4834
MS$FOCUSED_ION: PRECURSOR_M/Z 584.42
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=504.4834). set 999 for peak(m/z=584.4239,rel=2331).
PK$SPLASH: splash10-015d-2921020000-c159df0984f414c9e8c7
PK$NUM_PEAK: 601
PK$PEAK: m/z int. rel.int.
1.0912 0.01 0
13.0092 0.01 0
14.0166 0.05 1
15.0371 0.18 4
19.0301 0.01 0
21.5896 0.01 0
22.9983 0.04 1
24.9844 0.01 0
26.0278 0.18 4
27.0371 1.67 39
28.0453 0.24 6
29.0505 1.90 44
30.0087 0.01 0
31.0346 0.14 3
37.0269 0.16 4
37.4038 0.01 0
37.5625 0.01 0
38.0242 0.46 11
38.5645 0.01 0
39.0431 4.37 102
39.5677 0.01 0
40.0514 0.67 16
41.0589 10.98 256
41.7934 0.01 0
42.0556 0.40 9
43.0412 37.05 864
43.6489 0.01 0
44.0485 0.31 7
45.0518 0.38 9
45.6277 0.01 0
45.9560 0.01 0
47.0044 0.02 0
48.2524 0.01 0
49.0431 0.09 2
49.3187 0.02 0
50.0345 1.01 24
51.0470 2.98 69
51.5724 0.01 0
52.0466 1.34 31
53.0590 5.84 136
53.6330 0.01 0
54.0640 0.42 10
54.5210 0.01 0
55.0732 16.29 380
55.7190 0.01 0
56.0865 0.50 12
57.0893 6.08 142
58.0765 0.20 5
59.0720 1.46 34
59.7854 0.03 1
60.0758 0.03 1
61.0523 0.17 4
61.5655 0.02 0
62.0423 0.59 14
63.0521 2.04 48
63.6508 0.03 1
64.0636 0.50 12
65.0657 4.91 114
65.4984 0.04 1
66.0719 1.21 28
67.0770 8.49 198
67.6439 0.01 0
68.0796 0.49 11
69.0886 22.50 525
69.6611 0.01 0
70.0810 0.50 12
71.0731 4.37 102
72.0572 0.06 1
72.3156 0.03 1
72.5229 0.01 0
73.0638 0.11 3
74.0442 0.53 12
75.0678 0.80 19
76.0611 0.65 15
77.0666 14.08 328
78.0713 2.97 69
79.0778 14.99 350
80.0872 2.85 66
81.0930 13.48 314
81.6023 0.05 1
82.0806 0.85 20
83.1013 7.68 179
84.0612 0.18 4
84.3875 0.02 0
85.0900 5.96 139
86.0696 0.30 7
87.0731 4.30 100
88.0938 0.29 7
89.0728 1.41 33
90.1026 0.61 14
91.0944 30.34 708
92.1047 3.21 75
93.1133 23.50 548
94.1147 1.64 38
95.1122 26.02 607
96.1049 1.29 30
97.1092 2.65 62
98.0746 0.28 7
98.5484 0.02 0
99.1022 0.49 11
99.5276 0.04 1
100.0413 0.05 1
101.0881 0.57 13
102.0819 1.63 38
103.0997 5.15 120
104.1097 2.30 54
105.1148 37.44 873
106.1216 4.29 100
107.1275 20.36 475
107.5741 0.14 3
108.1152 4.26 99
109.1238 15.43 360
110.1089 0.63 15
111.1237 2.20 51
112.0799 0.28 7
113.1161 1.61 38
114.0698 0.56 13
115.0882 15.13 353
116.0970 5.66 132
117.0989 15.16 354
118.1093 3.55 83
119.1114 32.44 756
120.1135 4.30 100
121.1142 20.69 482
122.0992 4.33 101
123.1084 13.38 312
124.1133 0.72 17
125.0895 7.95 185
126.0628 0.90 21
127.0831 5.24 122
128.0775 16.80 392
129.0861 20.91 488
130.0960 8.34 194
131.1013 20.97 489
132.0979 4.86 113
133.1086 19.56 456
134.1003 3.01 70
135.1004 19.86 463
136.0974 4.36 102
137.0962 3.91 91
138.1091 0.55 13
139.0810 3.30 77
140.0976 0.94 22
141.0775 14.45 337
142.0904 13.78 321
143.0986 24.69 576
144.1064 8.02 187
145.1123 28.65 668
146.1119 4.00 93
147.1125 14.40 336
148.1097 2.80 65
149.1137 21.48 501
150.1085 1.92 45
151.1115 7.96 186
152.1007 6.28 146
153.0982 8.43 197
154.1084 4.53 106
155.1239 17.69 413
156.1271 10.79 252
157.1341 25.55 596
158.1420 5.42 126
159.1449 17.70 413
160.1471 2.94 69
161.1427 9.27 216
162.1510 2.75 64
163.1557 8.21 191
164.1746 6.19 144
165.1571 35.11 819
166.1463 5.22 122
167.1453 11.12 259
168.1599 5.06 118
169.1584 15.91 371
170.1653 6.59 154
171.1744 15.35 358
172.1634 4.06 95
173.1710 9.41 219
174.1689 1.99 46
175.1690 7.63 178
175.6087 0.18 4
176.1488 1.55 36
176.4691 0.21 5
177.1698 13.97 326
178.1255 7.17 167
179.1358 11.87 277
180.1513 8.51 198
181.1510 18.98 443
182.1513 5.51 128
183.1553 14.57 340
184.1554 4.04 94
185.1577 9.61 224
186.1606 2.94 69
187.1641 5.83 136
188.1652 1.50 35
189.1397 6.40 149
190.1435 2.60 61
191.1585 13.81 322
192.1514 8.65 202
193.1404 12.94 302
194.1359 5.19 121
195.1502 12.71 296
196.1530 4.16 97
197.1609 12.25 286
198.1572 3.11 73
199.1586 7.17 167
200.1559 1.95 45
201.1599 3.82 89
202.1143 3.22 75
203.1467 6.53 152
204.1431 2.19 51
205.1766 24.74 577
206.1512 4.55 106
207.1476 9.73 227
208.1628 4.34 101
209.1648 8.80 205
210.1627 2.85 66
211.1703 8.15 190
212.1798 2.57 60
213.1685 4.81 112
214.2096 1.47 34
215.1594 5.28 123
216.1509 1.85 43
217.1781 5.63 131
218.2089 4.91 114
219.1681 5.67 132
220.1844 2.56 60
221.1936 11.62 271
222.2000 2.84 66
223.2008 5.97 139
224.2020 2.02 47
225.2098 4.89 114
226.2011 1.40 33
227.1990 3.16 74
228.2142 1.71 40
229.2021 3.75 87
230.2073 1.63 38
231.2239 7.70 180
232.2077 1.84 43
233.2150 4.95 115
234.2150 2.88 67
235.2122 3.96 92
235.6787 0.17 4
236.2314 1.38 32
237.2233 3.84 90
238.2541 1.72 40
239.2128 3.32 77
240.2520 3.99 93
241.2160 3.53 82
242.2128 1.28 30
243.2177 3.44 80
244.2074 1.19 28
245.2114 2.84 66
246.2235 1.66 39
247.2251 4.81 112
248.2116 1.18 28
249.2155 3.10 72
250.2305 1.00 23
251.2335 2.69 63
252.2352 1.58 37
253.2373 2.86 67
254.2397 0.97 23
255.2487 4.32 101
256.2440 1.69 39
257.2455 3.31 77
258.2672 2.63 61
259.2350 2.76 64
260.2496 0.90 21
261.2428 2.32 54
262.2410 0.82 19
263.2456 2.04 48
264.2382 1.06 25
265.2528 2.02 47
266.2303 0.71 17
267.2502 2.85 66
268.2750 1.76 41
269.2737 3.93 92
270.2788 2.23 52
271.2936 5.83 136
272.2823 1.09 25
273.2758 2.28 53
274.2868 1.44 34
275.2581 1.58 37
276.2864 0.58 14
277.2698 2.08 49
278.2690 0.57 13
279.2809 2.02 47
280.2635 0.61 14
281.2853 2.51 59
282.2981 1.67 39
283.3110 6.21 145
284.3071 1.33 31
285.2895 1.93 45
286.2845 1.15 27
287.2969 2.31 54
288.2956 0.52 12
289.2960 1.26 29
290.2764 0.40 9
291.3021 1.42 33
292.3095 0.61 14
292.6558 0.11 3
293.2844 1.65 38
294.2845 0.64 15
295.2895 2.71 63
296.3166 1.84 43
297.2987 2.14 50
298.2966 0.76 18
299.2963 2.83 66
300.2899 0.70 16
301.2697 0.90 21
302.2842 0.42 10
303.2425 1.10 26
304.3168 0.46 11
305.2740 1.25 29
306.2940 0.45 10
306.7353 0.11 3
307.2876 1.57 37
308.2955 0.75 17
309.3005 4.64 108
310.2963 0.66 15
311.2845 1.48 35
312.3011 1.08 25
313.2960 1.24 29
314.2628 0.33 8
315.2330 0.61 14
316.2958 0.43 10
316.6752 0.11 3
317.3040 0.98 23
318.3061 0.46 11
319.2818 1.56 36
320.3204 0.84 20
321.2995 2.19 51
322.3323 0.52 12
323.2867 0.77 18
324.3182 1.70 40
325.3060 1.74 41
325.7426 0.12 3
326.3473 0.38 9
327.2868 0.82 19
327.8100 0.08 2
328.3191 0.23 5
329.2934 0.44 10
330.3056 0.32 7
331.2976 0.96 22
332.2804 0.36 8
333.3057 1.00 23
334.3140 0.72 17
335.3356 2.38 55
336.3422 21.55 503
337.3347 2.12 49
338.3196 0.41 10
339.2858 0.45 10
340.3354 1.16 27
341.2910 0.30 7
342.2152 0.13 3
343.3031 0.46 11
343.7496 0.04 1
344.3251 0.26 6
345.3096 0.67 16
346.3430 0.57 13
347.3434 1.33 31
348.3457 0.78 18
349.3418 4.54 106
350.3648 0.88 21
351.3487 1.20 28
352.3326 7.59 177
353.3278 0.96 22
354.3042 0.14 3
355.3170 0.27 6
356.3630 0.15 3
357.3446 0.27 6
358.2380 0.24 6
358.6478 0.12 3
359.3160 1.01 24
359.7243 0.10 2
360.3848 0.93 22
361.3654 1.87 44
362.3554 1.30 30
363.3735 1.97 46
364.3397 0.59 14
365.3328 1.44 34
366.3528 0.65 15
367.3777 0.35 8
368.3382 0.22 5
369.3255 0.18 4
369.8035 0.06 1
370.4739 0.08 2
371.3795 1.06 25
371.8560 0.04 1
372.3341 0.38 9
372.5472 0.15 3
373.3757 0.86 20
374.3542 0.91 21
375.3756 2.32 54
376.3749 1.51 35
377.3921 1.16 27
378.3555 0.23 5
379.3459 0.90 21
380.3837 0.13 3
381.4516 0.15 3
381.7072 0.07 2
382.3257 0.12 3
383.4270 0.37 9
384.3423 0.69 16
385.3744 0.35 8
386.4193 0.49 11
387.3933 1.05 24
388.3706 0.82 19
389.3891 1.62 38
390.3666 0.59 14
391.3633 1.16 27
391.8276 0.09 2
392.3805 0.88 21
393.3394 0.16 4
393.8260 0.07 2
394.4517 0.14 3
395.3967 0.26 6
395.7412 0.10 2
396.3228 0.15 3
397.3959 0.51 12
398.3586 0.16 4
399.3688 0.29 7
400.3791 0.25 6
401.3800 1.13 26
402.4190 1.87 44
403.4265 5.44 127
404.4215 2.39 56
405.4039 1.03 24
406.4117 0.19 4
406.7203 0.07 2
407.4229 0.14 3
407.7346 0.07 2
408.3913 0.12 3
409.3412 0.34 8
410.3960 0.17 4
411.3940 1.03 24
412.4222 0.42 10
413.4062 0.46 11
414.3983 0.22 5
415.4173 0.39 9
416.4175 0.24 6
417.4257 1.48 35
418.4261 2.11 49
419.4360 3.55 83
420.4287 3.19 74
421.4531 0.13 3
422.5203 0.15 3
423.3994 0.41 10
424.4194 0.97 23
425.4284 0.50 12
426.4429 1.70 40
427.0560 0.10 2
427.4494 0.36 8
428.4591 0.29 7
428.8195 0.10 2
429.4310 0.69 16
430.3872 0.17 4
431.4384 0.45 10
432.4026 1.98 46
433.4018 0.76 18
433.9536 0.07 2
434.3773 0.09 2
434.9197 0.03 1
435.4193 0.18 4
436.3271 0.06 1
436.8948 0.10 2
437.4436 0.55 13
438.4258 6.59 154
439.4160 0.32 7
439.9476 0.10 2
440.4317 0.20 5
441.4379 0.32 7
442.3698 0.13 3
443.3177 0.06 1
444.3669 0.28 7
445.4764 0.38 9
446.4815 0.18 4
447.4138 0.38 9
448.4254 2.37 55
449.4482 0.21 5
449.8726 0.08 2
450.4141 0.19 4
450.9176 0.06 1
451.4243 0.27 6
452.3761 0.10 2
453.4198 0.16 4
454.2593 0.15 3
455.4156 0.39 9
456.5373 0.16 4
457.4435 0.90 21
458.3434 0.20 5
459.4653 0.23 5
460.4114 0.19 4
461.3695 0.42 10
462.2652 0.14 3
463.3666 0.35 8
463.9475 0.11 3
464.4967 0.71 17
465.4607 1.86 43
467.2289 0.27 6
469.9934 0.41 10
471.3885 0.62 14
473.3904 0.46 11
474.9791 0.73 17
476.4793 0.48 11
477.4664 0.89 21
478.4471 0.77 18
479.5088 0.25 6
480.5610 0.16 4
481.4977 0.23 5
482.3615 0.13 3
483.4488 0.51 12
484.4252 0.36 8
488.3872 2.17 51
490.5062 1.93 45
491.4753 6.34 148
492.4872 4.25 99
493.2917 0.38 9
493.9014 0.22 5
495.0291 0.13 3
495.4932 0.17 4
495.7578 0.05 1
496.3502 0.10 2
497.0519 0.11 3
497.5319 0.29 7
498.4888 0.55 13
499.4838 0.61 14
500.4408 0.16 4
501.4581 0.16 4
502.5166 0.34 8
504.4834 42.84 999
505.4946 1.35 31
506.4916 0.17 4
507.1415 0.11 3
507.9706 0.06 1
508.5445 0.06 1
509.4624 0.18 4
510.4597 0.51 12
511.4554 0.32 7
512.4576 0.16 4
513.4709 0.27 6
514.5445 0.09 2
515.3596 0.18 4
515.6523 0.09 2
516.0192 0.04 1
516.4875 0.14 3
516.7485 0.06 1
517.0538 0.02 0
517.6360 0.07 2
518.1233 0.08 2
518.5884 0.06 1
518.8779 0.01 0
519.5741 0.05 1
520.1168 0.03 1
520.3937 0.02 0
521.3684 0.12 3
521.5900 0.07 2
522.0821 0.03 1
522.4192 0.05 1
523.4431 0.16 4
524.5604 0.18 4
525.4673 0.44 10
526.5151 0.69 16
527.4522 0.39 9
528.4400 0.24 6
529.0906 0.11 3
529.5735 0.15 3
530.6168 0.11 3
531.2802 0.06 1
531.7932 0.07 2
532.2936 0.08 2
533.5144 0.13 3
535.1170 0.18 4
537.0571 0.17 4
538.4430 0.18 4
539.5233 0.77 18
540.5134 0.78 18
541.4338 1.44 34
542.4683 0.59 14
542.8628 0.17 4
543.5457 0.15 3
544.5153 0.15 3
545.4058 0.13 3
546.4485 0.18 4
547.5038 0.29 7
548.3581 0.23 5
549.5435 0.20 5
551.3837 1.68 39
552.4758 0.34 8
553.4650 0.98 23
554.4907 0.97 23
555.5497 1.31 31
556.5612 1.62 38
558.1769 0.62 14
559.2044 0.51 12
566.5297 23.09 538
567.5733 6.67 156
568.5505 3.93 92
569.5421 40.94 955
584.4239 99.96 999
587.9570 4.80 112
589.0240 1.96 46
590.7925 0.70 16
//
system version 2.2.8-SNAPSHOT
