MassBank Record: MSBNK-Kyoto_Univ-CA000042
ACCESSION: MSBNK-Kyoto_Univ-CA000042
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] CA000042.jpg
CH$NAME: beta-Cryptoxathin-5',8'-epoxide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H56O2
CH$EXACT_MASS: 568.42803
CH$SMILES: CC(C=CC=C(C)C(C=3)OC(C32)(CCCC(C)(C)2)C)=CC=CC=C(C=CC=C(C)C=CC(=C(C)1)C(C)(C)CC(C1)O)C
CH$IUPAC: InChI=1S/C40H56O2/c1-29(18-13-19-31(3)22-23-35-33(5)26-34(41)28-39(35,8)9)16-11-12-17-30(2)20-14-21-32(4)36-27-37-38(6,7)24-15-25-40(37,10)42-36/h11-14,16-23,27,34,36,41H,15,24-26,28H2,1-10H3/b12-11+,18-13+,20-14+,23-22+,29-16+,30-17+,31-19+,32-21+/t34-,36?,40-/m1/s1
CH$LINK: INCHIKEY
WEJIOGMJJWSQFC-UQPOSZEYSA-N
SP$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$FOCUSED_ION: BASE_PEAK 488.4504
MS$FOCUSED_ION: PRECURSOR_M/Z 568.43
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=488.4504). set 999 for peak(m/z=568.2918,rel=1543).
PK$SPLASH: splash10-014r-2921120000-cc388403e737a66996ea
PK$NUM_PEAK: 552
PK$PEAK: m/z int. rel.int.
12.9998 0.01 0
14.0182 0.02 0
15.0317 0.11 2
22.9970 0.02 0
25.0074 0.02 0
26.0288 0.20 3
27.0346 1.43 22
28.0379 0.16 2
29.0452 1.76 27
30.0297 0.02 0
31.0193 0.14 2
36.2908 0.01 0
37.0266 0.15 2
37.4504 0.01 0
38.0272 0.40 6
39.0395 3.96 61
40.0440 0.53 8
40.3554 0.01 0
40.5719 0.02 0
41.0551 9.05 140
42.0521 0.24 4
43.0439 12.28 190
44.0547 0.14 2
45.0546 0.24 4
47.8065 0.01 0
47.9878 0.01 0
48.1922 0.01 0
49.0357 0.08 1
49.3649 0.01 0
50.0306 0.92 14
51.0392 2.32 36
52.0446 1.11 17
53.0534 4.61 71
54.0609 0.26 4
54.4278 0.01 0
55.0681 13.34 206
56.0725 0.37 6
57.0831 3.98 61
57.4820 0.02 0
58.0721 0.06 1
58.5805 0.01 0
59.0669 0.69 11
60.0499 0.02 0
61.0361 0.10 2
62.0304 0.61 9
63.0475 1.93 30
63.6575 0.03 0
64.0559 0.47 7
65.0577 4.15 64
66.0707 0.90 14
67.0733 6.55 101
68.0689 0.30 5
69.0850 15.04 232
70.0818 0.33 5
71.0737 1.54 24
72.0507 0.03 0
72.2738 0.01 0
72.6387 0.01 0
73.0590 0.07 1
74.0388 0.58 9
75.0647 0.83 13
76.0434 0.51 8
77.0560 12.15 188
78.0680 2.59 40
79.0705 12.92 199
80.0747 2.42 37
81.0856 12.37 191
82.0816 0.45 7
83.0931 5.08 78
83.7638 0.02 0
84.0794 0.14 2
85.0860 3.75 58
85.5992 0.01 0
86.0597 0.23 4
86.5792 0.01 0
87.0562 0.40 6
88.0627 0.22 3
89.0705 1.36 21
90.0614 0.53 8
91.0841 27.29 421
92.0861 2.73 42
93.1020 20.70 320
94.1056 1.40 22
95.1017 22.06 341
96.0960 0.66 10
96.6361 0.02 0
97.1080 1.15 18
98.0608 0.17 3
98.4284 0.02 0
99.0768 0.24 4
99.5811 0.01 0
100.0766 0.06 1
101.1006 0.43 7
102.0754 1.38 21
103.0888 4.62 71
104.1001 2.24 35
105.1028 34.08 526
106.1112 3.87 60
107.1164 17.64 272
108.1010 4.10 63
109.1138 11.12 172
110.1031 0.43 7
110.6296 0.02 0
111.1153 1.05 16
112.1105 0.11 2
113.1033 0.36 6
114.0695 0.43 7
115.0720 13.06 202
116.0828 4.95 76
117.0897 14.02 216
118.0886 2.94 45
119.1025 32.00 494
120.1016 4.01 62
121.1036 18.38 284
122.0893 3.13 48
123.1007 8.67 134
124.0945 0.35 5
125.0964 0.73 11
126.0602 0.68 10
127.0714 4.69 72
128.0690 15.02 232
129.0746 18.17 281
130.0801 6.94 107
131.0855 19.95 308
132.0907 4.46 69
133.0999 17.24 266
134.0965 2.37 37
135.0942 16.91 261
136.0868 2.40 37
137.1012 2.50 39
138.0614 0.39 6
139.0614 1.93 30
140.0776 0.89 14
141.0742 12.73 197
142.0843 12.26 189
143.0884 22.52 348
144.0978 7.36 114
145.1040 25.05 387
146.1085 3.04 47
147.1111 11.19 173
148.1021 1.87 29
149.1150 21.38 330
150.1052 1.24 19
151.1116 1.99 31
152.0867 5.26 81
153.0921 7.28 112
154.1041 3.87 60
155.1099 14.79 228
156.1208 9.38 145
157.1283 22.86 353
158.1367 4.70 73
159.1404 13.71 212
160.1392 2.32 36
161.1416 6.38 99
162.1421 1.49 23
163.1518 4.95 76
164.1581 6.98 108
165.1524 35.17 543
166.1333 4.76 73
167.1376 9.65 149
168.1440 4.39 68
169.1494 14.59 225
170.1555 5.73 88
171.1553 13.15 203
172.1558 3.06 47
173.1627 8.94 138
174.1603 1.50 23
175.1686 6.00 93
176.1207 1.30 20
177.1630 11.87 183
178.1178 6.03 93
179.1216 9.46 146
180.1290 4.25 66
181.1256 11.71 181
182.1371 4.72 73
183.1392 13.57 210
184.1448 3.49 54
185.1468 7.89 122
186.1407 1.92 30
187.1453 4.30 66
188.1362 0.83 13
189.1234 4.40 68
190.1254 1.78 27
191.1424 11.96 185
192.1356 6.19 96
193.1250 8.74 135
194.1308 4.35 67
195.1328 11.45 177
196.1469 3.48 54
197.1457 10.29 159
198.1306 2.12 33
199.1507 5.38 83
200.1467 1.24 19
201.1505 3.30 51
202.1072 2.84 44
203.1380 5.41 84
204.1433 1.82 28
205.1679 27.11 419
206.1381 3.65 56
207.1377 6.88 106
208.1522 2.99 46
209.1484 7.85 121
210.1509 2.10 32
211.1611 5.40 83
212.1645 1.62 25
213.1640 3.03 47
214.1655 0.86 13
215.1514 3.98 61
216.1493 1.73 27
217.1652 4.80 74
218.1887 3.77 58
219.1604 4.54 70
220.1732 2.29 35
221.1762 5.06 78
222.1870 1.82 28
223.1879 5.03 78
224.1966 1.43 22
225.2043 3.23 50
226.1802 1.29 20
227.2003 2.26 35
228.1727 1.31 20
229.1747 2.89 45
230.1821 1.25 19
231.2045 4.93 76
232.1922 1.48 23
233.1906 3.44 53
234.2083 1.53 24
235.2074 3.78 58
236.2097 1.19 18
237.2008 3.10 48
238.2142 1.15 18
239.2045 2.39 37
240.2098 0.92 14
241.2052 3.09 48
242.1848 1.07 17
243.2102 3.22 50
244.2081 0.92 14
245.2005 2.18 34
246.2005 0.97 15
247.2082 2.75 42
248.2427 0.94 15
249.2188 2.49 38
250.2275 0.77 12
251.2277 2.06 32
252.2180 1.13 17
253.2188 2.04 31
254.1921 0.74 11
255.2297 3.57 55
256.2338 1.43 22
257.2324 2.33 36
258.2518 1.77 27
259.2230 1.84 28
260.2224 0.58 9
261.2237 1.88 29
262.2252 0.52 8
263.2343 1.59 25
264.2541 0.86 13
265.2314 1.68 26
266.2370 0.65 10
267.2444 2.17 34
268.2698 0.80 12
269.2615 3.28 51
270.2697 1.92 30
271.2826 3.58 55
272.2705 0.73 11
273.2497 1.20 19
274.2513 0.45 7
275.2399 1.36 21
276.2184 0.64 10
277.2015 1.27 20
278.2676 0.35 5
279.2735 1.20 19
280.2500 0.52 8
281.2726 2.51 39
282.2837 1.28 20
283.2831 5.72 88
284.2887 1.54 24
285.2887 1.41 22
286.2682 0.37 6
287.2715 0.82 13
288.2781 0.31 5
289.2701 1.05 16
290.2666 0.31 5
291.2753 1.04 16
292.2723 0.35 5
293.2695 1.41 22
294.2937 0.52 8
295.2780 2.49 38
296.2878 1.70 26
297.2815 1.52 23
298.2784 0.40 6
299.2444 0.56 9
300.2462 0.20 3
301.2393 0.58 9
302.2533 0.31 5
303.2557 0.72 11
304.2791 0.77 12
305.2626 0.77 12
306.2523 0.26 4
307.2615 1.48 23
308.2798 0.61 9
309.2864 4.23 65
310.2769 0.47 7
311.2824 0.53 8
312.2837 0.54 8
313.2659 0.45 7
314.3255 0.23 4
315.2650 0.65 10
316.2269 0.30 5
317.2544 0.66 10
318.2926 0.30 5
319.2714 1.08 17
320.2831 0.51 8
321.2787 2.05 32
322.2908 0.46 7
323.3136 0.50 8
324.3395 0.16 2
325.2658 0.29 4
325.6292 0.05 1
326.3352 0.08 1
327.2664 0.34 5
328.3362 0.16 2
329.2945 0.47 7
330.3021 0.18 3
331.2651 0.66 10
332.2834 0.30 5
333.3029 1.22 19
334.3091 0.56 9
335.3154 2.07 32
336.3116 30.91 477
337.3153 1.46 23
338.3281 0.28 4
339.2070 0.22 3
339.6793 0.04 1
340.3409 0.12 2
340.6165 0.06 1
341.2901 0.26 4
342.2857 0.15 2
343.2755 0.46 7
344.3266 0.17 3
345.3107 0.74 11
346.3412 0.43 7
347.3063 1.40 22
348.3133 0.99 15
349.3264 5.27 81
350.3486 0.59 9
351.3292 0.37 6
352.2875 0.35 5
353.2908 0.20 3
353.8402 0.03 0
354.3942 0.07 1
355.3112 0.22 3
355.7368 0.04 1
356.3731 0.49 8
357.3068 0.35 5
358.3332 0.25 4
359.3039 0.69 11
360.3255 0.50 8
361.3277 1.64 25
362.3376 1.89 29
363.3491 1.04 16
364.3309 0.18 3
365.3068 0.16 2
367.4116 0.13 2
368.2757 0.05 1
369.3643 0.29 4
370.3125 0.21 3
371.3116 0.40 6
372.3663 0.26 4
373.3452 1.58 24
374.3598 0.60 9
375.3566 2.51 39
376.3654 2.37 37
377.3520 0.34 5
378.2953 0.08 1
379.3299 0.10 2
380.3004 0.06 1
381.3578 0.13 2
382.3688 0.40 6
383.3382 0.19 3
384.2583 0.16 2
385.3116 0.25 4
386.3921 0.58 9
387.3619 0.74 11
388.3797 1.30 20
389.3482 0.90 14
390.3903 0.21 3
391.3770 0.14 2
392.3159 0.07 1
393.3808 0.10 2
394.3379 0.07 1
395.3671 0.29 4
396.4218 0.24 4
397.4392 0.12 2
398.3863 0.09 1
399.3529 0.25 4
400.3766 0.18 3
401.3900 1.00 15
402.3974 4.99 77
403.4170 3.20 49
404.4112 14.71 227
405.2939 0.25 4
406.3517 0.16 2
407.3573 0.31 5
408.4048 0.14 2
409.4196 0.36 6
410.3865 0.21 3
411.3117 0.09 1
413.3000 0.37 6
414.4185 0.24 4
415.3815 0.93 14
416.4194 0.44 7
417.3751 0.54 8
418.4267 0.18 3
418.7458 0.05 1
419.4260 0.11 2
420.3460 0.07 1
421.4619 0.24 4
422.4065 8.89 137
423.3885 0.29 4
424.3391 0.09 1
424.9246 0.04 1
425.4142 0.18 3
426.3995 0.07 1
427.3714 0.14 2
428.4392 0.33 5
429.4218 0.49 8
430.3820 0.18 3
431.4128 0.43 7
432.3911 5.75 89
433.3995 0.19 3
433.7337 0.08 1
434.4335 0.11 2
435.3612 0.39 6
436.0641 0.06 1
436.4253 0.08 1
436.8660 0.02 0
437.5300 0.05 1
438.3170 0.09 1
438.7458 0.03 0
439.3455 0.07 1
439.6049 0.05 1
440.3110 0.14 2
441.3982 0.21 3
442.1689 0.07 1
443.2967 0.10 2
443.9806 0.03 0
444.4456 0.17 3
445.3726 0.33 5
446.3701 0.14 2
447.3678 0.16 2
448.4225 1.10 17
449.4129 0.91 14
450.2847 0.07 1
451.2707 0.09 1
451.8230 0.07 1
453.2714 0.25 4
458.6976 0.63 10
460.3276 0.44 7
461.4239 0.85 13
462.4377 0.30 5
463.4367 0.13 2
464.4867 0.07 1
465.3973 0.09 1
466.4625 0.09 1
467.5518 0.13 2
472.4487 2.26 35
474.4212 1.94 30
475.4510 9.41 145
476.4450 3.96 61
476.9690 0.33 5
477.8745 0.17 3
479.5789 0.07 1
480.4439 0.10 2
481.3916 0.15 2
483.3923 0.17 3
483.8318 0.06 1
486.4477 0.76 12
488.4504 64.70 999
489.4422 0.91 14
490.3650 0.18 3
491.3388 0.09 1
492.1056 0.07 1
492.4913 0.05 1
493.4098 0.10 2
493.9876 0.06 1
494.4393 0.05 1
495.4285 0.10 2
495.9388 0.03 0
496.5062 0.06 1
497.3438 0.12 2
498.4833 0.10 2
498.8076 0.05 1
499.5282 0.07 1
500.5162 0.07 1
501.6033 0.05 1
502.2775 0.02 0
503.1891 0.04 1
504.0195 0.02 0
504.5016 0.05 1
504.8080 0.02 0
505.4914 0.07 1
506.4467 0.05 1
506.6344 0.02 0
507.4621 0.08 1
508.4445 0.11 2
509.4510 0.22 3
510.4704 0.15 2
510.7581 0.06 1
511.4489 0.18 3
512.0168 0.03 0
512.5534 0.16 2
513.4856 0.12 2
513.9142 0.05 1
514.4763 0.16 2
514.9244 0.03 0
515.4625 0.04 1
516.0771 0.04 1
516.7502 0.05 1
517.4907 0.05 1
519.4022 0.11 2
519.9180 0.08 1
520.4323 0.09 1
521.3738 0.11 2
521.7277 0.05 1
522.3890 0.11 2
522.7159 0.05 1
523.4867 0.29 4
524.4975 1.02 16
525.4588 0.31 5
526.4487 1.05 16
527.3636 0.14 2
527.9787 0.09 1
528.3192 0.06 1
528.7227 0.05 1
529.0962 0.02 0
529.7638 0.06 1
531.2010 0.08 1
532.5033 0.15 2
533.3000 0.11 2
535.2507 0.81 13
536.4332 0.18 3
537.4507 1.00 15
538.4833 0.74 11
539.4709 0.70 11
540.4060 0.30 5
550.4775 22.92 354
551.5018 3.39 52
552.5216 3.43 53
553.5062 34.66 535
568.2918 99.96 999
573.7010 0.79 12
//
system version 2.2.8-SNAPSHOT
