MassBank Record: MSBNK-Kyoto_Univ-CA000044
ACCESSION: MSBNK-Kyoto_Univ-CA000044
RECORD_TITLE: beta-Cryptoxathin-5,6,5',8'-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] CA000044.jpg
CH$NAME: beta-Cryptoxathin-5,6,5',8'-diepoxide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H56O3
CH$EXACT_MASS: 584.42295
CH$SMILES: CC(C=CC=C(C)C(C=4)OC(C43)(CCCC(C)(C)3)C)=CC=CC=C(C=CC=C(C=CC(O2)(C2(C)1)C(CC(C1)O)(C)C)C)C
CH$IUPAC: InChI=1S/C40H56O3/c1-29(18-13-19-31(3)22-25-40-37(7,8)27-33(41)28-39(40,10)43-40)16-11-12-17-30(2)20-14-21-32(4)34-26-35-36(5,6)23-15-24-38(35,9)42-34/h11-14,16-22,25-26,33-34,41H,15,23-24,27-28H2,1-10H3/b12-11+,18-13+,20-14+,25-22+,29-16+,30-17+,31-19+,32-21+/t33-,34?,38+,39+,40-/m0/s1
CH$LINK: NIKKAJI
J2.394.389A
CH$LINK: INCHIKEY
RXRDUVZIGPRFRB-BEAGFYTDSA-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 504.4738
MS$FOCUSED_ION: PRECURSOR_M/Z 584.42
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=504.4738). set 999 for peak(m/z=584.3764,rel=2114).
PK$SPLASH: splash10-067l-2931020000-f5e73839eba8457cf479
PK$NUM_PEAK: 583
PK$PEAK: m/z int. rel.int.
1.6868 0.01 0
12.0079 0.01 0
13.0155 0.02 0
13.9912 0.04 1
15.0356 0.20 4
19.0161 0.02 0
22.5204 0.01 0
23.0160 0.08 2
24.0682 0.01 0
25.0284 0.02 0
26.0315 0.20 4
27.0361 1.65 35
28.0395 0.22 5
29.0476 1.50 32
30.0479 0.03 1
31.0287 0.14 3
37.0153 0.14 3
38.0305 0.40 8
39.0409 4.01 85
40.0395 0.56 12
41.0556 9.04 191
42.0435 0.37 8
43.0368 30.17 638
44.0407 0.32 7
45.0428 0.34 7
47.0055 0.01 0
48.2753 0.01 0
49.0350 0.10 2
50.0299 0.84 18
51.0365 2.35 50
52.0502 0.90 19
53.0520 5.04 107
54.0640 0.26 5
55.0649 12.95 274
56.0769 0.39 8
57.0821 4.52 96
58.0608 0.15 3
58.3658 0.01 0
59.0684 0.97 21
60.0612 0.07 1
61.0462 0.14 3
62.0350 0.70 15
63.0496 1.98 42
64.0463 0.51 11
64.3753 0.02 0
65.0607 4.11 87
66.0668 1.08 23
67.0707 6.42 136
67.5898 0.01 0
68.0721 0.43 9
69.0772 17.51 370
70.0696 0.42 9
71.0642 2.97 63
72.0214 0.06 1
72.4128 0.02 0
73.0997 0.09 2
74.0378 0.53 11
74.3662 0.02 0
75.0678 0.93 20
76.0352 0.44 9
76.3488 0.05 1
77.0575 12.89 273
78.0570 2.69 57
79.0673 13.01 275
80.0689 2.56 54
81.0838 11.52 244
82.0687 0.61 13
82.5820 0.02 0
83.0854 6.87 145
83.7153 0.02 0
84.0731 0.21 4
85.0794 4.29 91
86.0390 0.25 5
87.0597 4.31 91
88.0630 0.26 5
89.0728 1.34 28
90.0420 0.56 12
91.0836 27.58 583
92.0912 3.17 67
93.0984 21.08 446
94.1025 1.70 36
95.0959 23.93 506
96.0981 1.12 24
97.0983 2.28 48
97.7147 0.03 1
98.0691 0.34 7
98.5854 0.01 0
99.1008 0.32 7
100.0935 0.08 2
101.0826 0.59 12
101.5551 0.11 2
102.0846 1.55 33
103.0872 4.97 105
104.0945 2.54 54
105.1023 33.91 717
106.1036 3.71 78
107.1164 18.72 396
108.1013 4.09 86
109.1070 14.54 307
110.1103 0.57 12
111.0971 1.87 40
112.0617 0.20 4
113.0867 1.09 23
114.0853 0.67 14
115.0812 14.65 310
116.0829 5.22 110
117.0876 14.11 298
118.0895 3.17 67
119.0986 29.92 633
120.0979 4.06 86
121.1014 21.13 447
122.0850 4.59 97
123.0956 13.14 278
124.0933 0.89 19
125.0781 5.90 125
126.0599 0.85 18
127.0788 5.43 115
128.0674 16.88 357
129.0732 19.09 404
130.0830 7.96 168
131.0884 20.22 428
132.0806 4.75 100
133.0942 17.41 368
134.0873 2.76 58
135.0831 19.71 417
136.0800 4.50 95
137.0918 3.92 83
138.0655 0.45 10
139.0737 2.79 59
140.0874 1.07 23
141.0702 13.98 296
142.0817 13.83 292
143.0855 23.68 501
144.0976 7.99 169
145.0977 26.51 561
146.0943 3.88 82
147.0949 13.61 288
148.0936 2.69 57
149.1005 23.15 490
150.1011 1.70 36
151.0879 6.47 137
152.0815 6.26 132
153.0938 8.15 172
154.1010 4.30 91
155.1077 16.18 342
156.1109 10.14 214
157.1193 24.14 510
158.1243 5.10 108
159.1330 16.71 353
160.1263 2.92 62
161.1338 9.25 196
162.1406 2.95 62
163.1379 7.92 167
164.1449 7.13 151
165.1422 38.18 807
166.1270 5.65 119
167.1304 10.97 232
168.1315 4.49 95
169.1509 15.58 329
170.1504 6.07 128
171.1520 14.47 306
172.1530 3.30 70
173.1561 9.33 197
174.1495 1.95 41
175.1526 7.13 151
176.1369 1.73 37
177.1593 15.37 325
178.1225 7.09 150
179.1193 11.08 234
180.1288 6.94 147
181.1345 17.09 361
182.1393 5.25 111
183.1433 13.95 295
184.1479 4.21 89
185.1426 9.55 202
186.1395 2.85 60
187.1399 5.46 115
188.1259 1.62 34
189.1276 6.46 137
190.1345 2.83 60
191.1343 15.59 330
192.1393 8.10 171
193.1252 13.14 278
194.1208 4.29 91
195.1290 11.59 245
196.1333 4.10 87
197.1351 11.56 244
198.1374 2.91 62
199.1373 6.89 146
200.1240 1.89 40
201.1417 3.93 83
202.1112 3.17 67
203.1315 6.47 137
204.1355 2.34 49
205.1583 27.78 587
206.1359 4.22 89
207.1339 8.21 174
208.1460 3.95 84
209.1389 8.67 183
210.1566 2.91 62
211.1550 7.12 151
212.1554 2.42 51
213.1471 4.67 99
214.1775 1.20 25
215.1563 5.40 114
216.1601 2.06 44
217.1690 5.87 124
218.1752 5.24 111
219.1620 4.86 103
220.1599 2.80 59
221.1721 10.26 217
222.1740 2.25 48
223.1855 5.75 122
224.1944 2.13 45
225.1945 4.55 96
226.1827 1.73 37
227.1867 3.01 64
228.1818 1.66 35
229.1774 3.83 81
230.1888 1.51 32
231.2024 6.85 145
232.1893 2.06 44
233.1904 4.40 93
234.1934 2.73 58
235.1938 4.41 93
236.2099 1.42 30
237.2094 3.79 80
238.2140 1.78 38
239.2004 3.21 68
240.2335 3.78 80
241.2207 4.00 85
242.2097 1.23 26
243.2084 3.93 83
244.1997 1.26 27
245.2037 2.61 55
246.2065 1.39 29
247.2128 4.16 88
248.2039 1.15 24
249.2155 3.29 70
250.2181 1.17 25
251.2195 2.69 57
252.2321 1.33 28
253.2156 2.76 58
254.2258 1.03 22
255.2285 3.94 83
256.2269 1.84 39
257.2315 3.24 69
258.2579 2.42 51
259.2226 2.34 49
260.2480 0.80 17
261.2273 2.06 44
262.2037 0.65 14
263.2332 2.34 49
264.2242 1.20 25
265.2357 2.41 51
266.2646 0.83 18
267.2409 2.28 48
268.2501 1.72 36
269.2628 3.85 81
270.2493 2.49 53
271.2703 5.16 109
272.2527 1.04 22
273.2524 1.73 37
274.2572 1.12 24
275.2457 1.36 29
276.2786 0.53 11
277.2667 1.91 40
278.2877 0.68 14
279.2794 1.93 41
280.2573 0.63 13
281.2760 2.91 62
282.2700 1.84 39
283.2861 6.84 145
284.2931 1.27 27
285.2629 1.52 32
286.2845 1.14 24
287.2751 2.26 48
288.2737 0.47 10
289.2601 1.33 28
290.2686 0.62 13
291.2646 1.60 34
292.2892 0.82 17
293.2735 2.20 47
294.2783 0.73 15
295.2880 2.71 57
296.2917 1.79 38
297.2893 2.37 50
298.2669 0.88 19
299.2775 2.49 53
299.8306 0.08 2
300.2774 0.48 10
301.2807 0.76 16
301.7121 0.07 1
302.2826 0.38 8
303.2394 1.21 26
303.7648 0.06 1
304.2887 0.56 12
305.2772 1.22 26
306.2924 0.46 10
307.2689 1.49 32
308.2908 1.02 22
309.2817 4.86 103
310.2384 0.72 15
311.2595 1.16 25
312.2995 0.59 12
313.2630 0.89 19
313.8036 0.11 2
314.2832 0.30 6
315.2502 0.62 13
316.3162 0.28 6
317.2930 1.04 22
318.2732 0.51 11
319.2802 1.51 32
320.2890 0.99 21
321.2838 2.51 53
322.3072 0.86 18
323.2851 0.93 20
324.3120 1.58 33
325.2730 1.24 26
326.2908 0.33 7
327.2726 0.76 16
328.3018 0.16 3
329.3154 0.62 13
330.2868 0.30 6
331.2662 0.85 18
332.2929 0.38 8
333.2947 1.31 28
334.3029 0.96 20
335.3137 2.33 49
336.3186 28.41 601
337.3175 2.43 51
338.3620 0.41 9
339.3109 0.38 8
340.3119 1.01 21
341.3083 0.36 8
342.2969 0.11 2
343.2936 0.63 13
344.2921 0.20 4
345.2671 0.65 14
346.3272 0.54 11
347.2837 1.44 30
348.3599 1.09 23
349.3261 5.50 116
350.3255 0.94 20
351.3361 0.94 20
352.3169 4.49 95
353.3042 0.75 16
354.3341 0.14 3
355.3107 0.25 5
357.0137 0.31 7
358.2900 0.24 5
359.3334 0.83 18
360.3422 0.71 15
361.3370 1.72 36
362.3350 1.04 22
363.3372 1.81 38
363.8006 0.18 4
364.3428 0.42 9
365.3138 0.96 20
366.3260 0.42 9
366.7580 0.05 1
367.3494 0.21 4
368.3792 0.19 4
369.3255 0.28 6
369.7830 0.06 1
370.3635 0.19 4
371.3401 0.64 14
372.3625 0.16 3
373.3473 1.11 23
374.3337 0.97 21
375.3503 2.20 47
376.3449 0.91 19
377.3527 1.09 23
378.3382 0.35 7
379.3664 0.89 19
380.2701 0.10 2
380.5194 0.04 1
381.2276 0.19 4
382.3493 0.10 2
382.8447 0.08 2
383.4396 0.29 6
384.3280 0.61 13
385.2986 0.44 9
386.3546 0.49 10
387.3807 1.01 21
388.3375 0.63 13
389.3749 1.40 30
390.3335 0.46 10
391.3743 0.89 19
392.3489 1.18 25
393.3679 0.23 5
393.6665 0.08 2
394.4075 0.11 2
395.3350 0.42 9
396.3559 0.11 2
397.3643 0.44 9
398.3539 0.24 5
399.3435 0.40 8
400.4297 0.27 6
401.3784 1.06 22
402.3779 1.34 28
403.3917 4.37 92
404.4326 2.04 43
405.3754 1.39 29
405.7947 0.15 3
406.3706 0.16 3
407.4023 0.10 2
408.4024 0.09 2
409.3948 0.36 8
410.3770 0.20 4
411.3924 0.75 16
411.8662 0.06 1
412.4032 0.51 11
413.3794 0.43 9
414.3541 0.16 3
414.5421 0.07 1
415.3842 0.48 10
416.3464 0.20 4
417.3719 0.92 19
418.3913 2.50 53
419.4107 2.44 52
420.4002 3.72 79
421.4578 0.18 4
422.4049 0.15 3
423.3789 0.40 8
423.8596 0.05 1
424.4162 0.71 15
425.3699 0.19 4
426.4003 1.92 41
427.4731 0.26 5
428.4560 0.32 7
429.3979 0.63 13
430.3604 0.21 4
431.3783 0.47 10
432.3963 1.47 31
433.3733 0.67 14
433.8208 0.07 1
434.4137 0.09 2
434.9149 0.04 1
435.4178 0.15 3
436.3840 0.13 3
437.4420 0.44 9
438.3847 7.67 162
439.4034 0.51 11
439.9318 0.08 2
440.4190 0.26 5
441.4411 0.33 7
442.4822 0.12 3
443.4158 0.18 4
444.3416 0.23 5
445.3672 0.25 5
446.3976 0.29 6
447.4154 0.24 5
448.3890 1.91 40
449.3722 0.25 5
450.5233 0.18 4
450.9683 0.05 1
451.4734 0.17 4
451.8963 0.03 1
452.4094 0.29 6
453.3628 0.17 4
454.3591 0.22 5
455.4220 0.35 7
456.3646 0.28 6
457.4197 0.63 13
458.3815 0.24 5
459.4115 0.22 5
460.5144 0.11 2
461.4518 0.51 11
462.4377 0.18 4
463.3809 0.24 5
464.4476 0.67 14
465.4353 2.05 43
466.4231 0.14 3
467.3429 0.22 5
468.4480 0.41 9
469.3932 0.65 14
469.9364 0.31 7
471.3394 0.52 11
474.7114 0.65 14
476.3890 0.40 8
476.7614 0.14 3
477.4410 1.01 21
478.4377 0.86 18
479.3377 0.18 4
480.6039 0.15 3
481.3423 0.17 4
482.0255 0.14 3
483.2110 0.40 8
488.7455 3.17 67
491.4531 7.03 149
492.4555 4.45 94
493.2901 0.41 9
494.2182 0.24 5
495.4758 0.17 4
496.2060 0.13 3
496.5767 0.06 1
496.8460 0.03 1
497.3925 0.28 6
498.4793 0.41 9
499.4584 0.55 12
499.6818 0.27 6
500.4820 0.22 5
500.7165 0.13 3
501.6229 0.16 3
502.4992 0.32 7
503.4564 1.16 25
504.4738 47.24 999
505.4660 1.39 29
506.2411 0.11 2
507.2414 0.11 2
508.1450 0.05 1
508.5635 0.07 1
509.5163 0.19 4
510.5025 0.37 8
511.4411 0.29 6
512.0770 0.09 2
512.4528 0.13 3
512.7462 0.05 1
513.0380 0.03 1
513.5629 0.09 2
514.0069 0.07 1
514.5192 0.11 2
515.5368 0.19 4
515.9813 0.03 1
516.5286 0.07 1
517.1835 0.06 1
517.7720 0.09 2
518.3337 0.06 1
518.8099 0.06 1
519.9238 0.12 3
520.5361 0.06 1
521.2371 0.02 0
521.9381 0.08 2
522.3115 0.05 1
523.3702 0.16 3
524.5303 0.18 4
525.4515 0.34 7
526.4645 0.41 9
527.4522 0.31 7
527.8021 0.13 3
528.4352 0.21 4
529.4073 0.14 3
530.4094 0.19 4
530.8274 0.07 1
531.2723 0.07 1
531.6238 0.05 1
532.0355 0.09 2
533.0615 0.17 4
533.9594 0.11 2
534.7322 0.09 2
535.6586 0.09 2
536.4600 0.10 2
537.4024 0.17 4
538.4794 0.16 3
539.4932 0.64 14
540.5086 0.75 16
541.4370 1.34 28
542.4477 0.60 13
543.1971 0.16 3
544.4899 0.20 4
545.3076 0.15 3
545.9160 0.18 4
546.5229 0.18 4
547.2725 0.20 4
548.3707 0.34 7
549.2377 0.18 4
549.9699 0.23 5
551.3742 1.31 28
552.4219 0.25 5
553.4745 0.83 18
554.5398 1.03 22
555.5101 1.12 24
556.5073 0.84 18
566.5186 21.26 450
567.5258 5.99 127
568.4919 3.72 79
569.5310 41.86 885
584.3764 99.96 999
588.5095 3.27 69
589.6541 1.25 26
590.9872 0.62 13
591.5034 0.39 8
//
system version 2.2.8-SNAPSHOT
