MassBank Record: MSBNK-Kyoto_Univ-CA000015
ACCESSION: MSBNK-Kyoto_Univ-CA000015
RECORD_TITLE: Capsanthin; 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
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] CA000015.jpg
CH$NAME: Capsanthin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H56O3
CH$EXACT_MASS: 584.42295
CH$SMILES: C(=C(C=CC=C(C=CC(=O)C(C(C)(C)2)(C)CC(C2)O)C)C)C=CC=C(C=CC=C(C)C=CC(=C(C)1)C(C)(C)CC(C1)O)C
CH$IUPAC: InChI=1S/C40H56O3/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/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1
CH$LINK: CAS
465-42-9
CH$LINK: KEGG
C08584
CH$LINK: LIPIDBANK
VCA0045
CH$LINK: NIKKAJI
J5.891B
CH$LINK: PUBCHEM 10777
CH$LINK: INCHIKEY
VYIRVAXUEZSDNC-RDJLEWNRSA-N
CH$LINK: COMPTOX
DTXSID10905012
AC$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 109.0779
MS$FOCUSED_ION: PRECURSOR_M/Z 584.42
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=109.0779). set 999 for peak(m/z=584.3538,rel=3607).
PK$SPLASH: splash10-053r-3920020000-59dacb164b4d08d24099
PK$NUM_PEAK: 616
PK$PEAK: m/z int. rel.int.
12.0064 0.01 0
13.0276 0.02 1
14.0293 0.03 1
15.0400 0.18 6
18.9989 0.01 0
25.0092 0.01 0
26.0392 0.27 10
27.0424 1.71 62
28.0442 0.14 5
29.0477 1.98 71
30.0238 0.03 1
31.0373 0.22 8
35.1264 0.01 0
36.0281 0.02 1
36.7081 0.01 0
37.0366 0.13 5
37.5428 0.01 0
38.0278 0.38 14
39.0406 3.30 119
40.0459 0.36 13
40.4576 0.01 0
40.6258 0.01 0
41.0479 7.18 259
42.0533 0.17 6
43.0333 6.83 246
44.0315 0.10 4
45.0257 0.16 6
47.0154 0.02 1
49.0138 0.03 1
49.2928 0.01 0
50.0212 0.64 23
51.0254 1.57 57
52.0214 0.51 18
53.0288 2.90 105
54.0277 0.16 6
55.0354 8.48 306
56.0401 0.16 6
57.0462 3.42 123
57.6598 0.01 0
58.0029 0.03 1
59.0223 0.56 20
59.9904 0.01 0
61.0070 0.11 4
61.5311 0.01 0
62.0203 0.37 13
62.4255 0.01 0
63.0142 1.16 42
63.5313 0.01 0
64.0147 0.33 12
64.4929 0.03 1
65.0231 2.43 88
65.6468 0.01 0
66.0218 0.43 16
67.0283 4.53 163
68.0235 0.14 5
69.0249 6.97 251
70.0250 0.13 5
70.6555 0.01 0
71.0185 2.49 90
72.0435 0.03 1
73.0555 0.05 2
73.5680 0.01 0
74.0272 0.42 15
75.0252 0.52 19
76.0134 0.38 14
77.0204 7.02 253
78.0239 1.59 57
79.0331 6.44 232
80.0256 0.89 32
81.0368 6.94 250
81.6897 0.02 1
82.0285 0.34 12
83.0493 25.85 933
84.0464 0.20 7
84.4631 0.02 1
85.0516 6.32 228
85.6131 0.02 1
86.0474 0.17 6
87.0243 0.28 10
87.6007 0.01 0
88.0171 0.14 5
89.0485 0.85 31
90.0341 0.40 14
91.0490 15.60 563
92.0500 1.50 54
93.0533 9.81 354
94.0658 0.68 25
95.0578 5.90 213
95.5150 0.05 2
96.0340 0.30 11
97.0532 1.48 53
98.0458 0.24 9
99.0336 0.79 29
100.0179 0.05 2
101.0551 0.26 9
102.0515 0.92 33
103.0638 2.77 100
104.0488 1.11 40
105.0607 18.44 665
106.0605 1.81 65
107.0676 8.13 293
108.0485 0.69 25
109.0779 27.69 999
110.0547 0.44 16
111.0527 1.22 44
111.4375 0.04 1
112.0187 0.07 3
113.0536 0.29 10
114.0325 0.27 10
115.0510 9.11 329
116.0471 3.21 116
117.0504 8.44 304
118.0439 1.47 53
119.0488 18.27 659
120.0509 1.74 63
121.0502 7.83 282
122.0295 0.66 24
123.0501 1.71 62
124.0622 0.13 5
125.0499 5.93 214
126.0303 0.47 17
127.0492 5.45 197
128.0351 10.07 363
129.0366 11.39 411
130.0364 4.32 156
131.0419 11.01 397
132.0327 2.10 76
133.0506 8.93 322
134.0554 0.89 32
135.0425 4.87 176
136.0076 0.26 9
137.0270 1.03 37
138.0228 0.14 5
139.0357 1.51 54
140.0527 0.51 18
141.0372 8.28 299
142.0389 7.85 283
143.0460 13.30 480
144.0512 4.18 151
145.0531 15.74 568
146.0515 1.52 55
147.0554 5.08 183
148.0471 0.59 21
149.0662 1.97 71
150.0480 0.38 14
151.0646 1.43 52
152.0718 3.52 127
153.0712 4.96 179
154.0803 2.72 98
155.0726 8.43 304
156.0776 5.35 193
157.0820 12.42 448
158.0932 3.18 115
159.0772 16.28 587
160.1064 0.95 34
161.0965 2.75 99
162.1007 0.34 12
163.1221 1.11 40
164.0878 0.65 23
165.0960 8.16 294
166.1005 2.61 94
167.1028 5.80 209
168.1043 2.32 84
169.1167 7.87 284
170.1222 2.94 106
171.1254 6.43 232
172.1115 1.61 58
173.1207 4.69 169
174.1186 0.48 17
175.1502 2.41 87
176.1196 0.83 30
177.1227 1.22 44
178.0979 4.06 146
179.0963 5.81 210
180.1059 2.55 92
181.0981 6.70 242
182.1075 2.84 102
183.1086 6.79 245
184.1148 1.70 61
185.1066 4.16 150
186.1095 0.69 25
187.1176 2.00 72
188.0751 0.44 16
189.0904 2.43 88
190.0867 0.95 34
191.0957 3.37 122
192.0993 2.66 96
193.0898 5.18 187
194.0870 2.57 93
195.0983 6.81 246
196.1087 2.01 73
197.1121 5.74 207
198.1070 0.96 35
199.1069 2.32 84
200.1028 0.54 19
201.1206 1.22 44
202.0917 1.84 66
203.0953 2.42 87
204.0994 1.11 40
205.0979 2.55 92
206.0818 1.68 61
207.1026 4.57 165
208.1012 1.92 69
209.1093 5.41 195
210.1058 1.25 45
211.1164 2.68 97
212.1169 0.56 20
213.1209 1.12 40
214.1728 0.36 13
215.1104 2.24 81
216.1021 0.92 33
217.1232 2.41 87
218.1403 1.01 36
219.1256 2.62 95
220.1343 1.32 48
221.1359 4.76 172
222.1240 1.17 42
223.1448 2.82 102
224.1446 0.64 23
225.1586 1.69 61
226.1438 0.63 23
227.1571 0.86 31
228.1662 0.77 28
229.1065 1.60 58
230.1472 0.78 28
231.1288 1.66 60
232.1637 0.92 33
233.1559 2.15 78
234.1470 0.74 27
235.1631 2.21 80
236.1595 0.73 26
237.1887 1.89 68
238.1843 0.38 14
239.1680 1.23 44
240.1397 0.38 14
241.1658 0.92 33
242.1413 0.48 17
243.1573 1.40 51
244.1597 0.70 25
245.1594 1.42 51
246.1750 0.71 26
247.1707 1.68 61
248.1792 0.49 18
249.1819 1.61 58
250.1926 0.53 19
251.2006 0.99 36
252.1841 0.53 19
253.1881 0.86 31
254.1614 0.30 11
255.1877 0.96 35
256.2004 0.48 17
257.1878 1.05 38
258.1685 0.58 21
259.1960 1.58 57
260.2099 0.41 15
261.2086 1.40 51
262.2154 0.32 12
263.2054 1.07 39
264.2376 0.21 8
265.2096 0.78 28
266.2051 0.41 15
267.1979 0.70 25
268.2080 0.31 11
269.2090 0.88 32
270.2104 0.41 15
271.2105 0.90 32
272.2000 0.38 14
273.1881 0.80 29
274.2295 0.45 16
275.2147 0.79 29
276.2291 0.31 11
277.2080 0.56 20
278.2198 0.23 8
279.2179 0.42 15
279.6322 0.06 2
280.2397 0.18 6
281.2336 0.48 17
282.2387 0.34 12
283.2269 0.78 28
284.2076 0.41 15
285.1948 0.76 27
286.2009 0.19 7
287.2244 0.72 26
288.2545 0.16 6
289.2379 0.57 21
290.2060 0.25 9
291.2242 0.40 14
292.2567 0.22 8
293.2115 0.40 14
294.1682 0.20 7
295.2467 0.57 21
296.2600 0.32 12
297.2219 0.54 19
298.2388 0.26 9
299.2105 0.68 25
300.1731 0.16 6
301.2125 0.55 20
302.2193 0.23 8
303.1904 0.36 13
304.1898 0.12 4
305.2301 0.25 9
306.2503 0.16 6
307.2082 0.35 13
308.2053 0.16 6
309.2074 0.30 11
310.2143 0.29 10
311.1635 0.38 14
312.1866 0.18 6
313.2145 0.39 14
314.2411 0.15 5
315.2256 0.29 10
316.2667 0.12 4
317.2344 0.29 10
318.2838 0.11 4
319.2470 0.28 10
320.1588 0.09 3
321.2841 0.25 9
322.2919 0.13 5
323.2261 0.20 7
324.2029 0.10 4
324.6081 0.02 1
325.1830 0.30 11
326.2104 0.16 6
327.2301 0.23 8
328.2234 0.10 4
329.2529 0.32 12
330.2245 0.11 4
331.2560 0.11 4
332.2546 0.09 3
333.2613 0.31 11
333.6688 0.04 1
334.2997 0.14 5
335.2935 0.33 12
336.3052 0.16 6
337.2936 0.41 15
338.2947 0.16 6
339.2346 0.20 7
340.3194 0.08 3
341.2424 0.22 8
342.2520 0.07 3
343.2901 0.18 6
343.5119 0.07 3
343.8801 0.03 1
344.3332 0.12 4
345.2646 0.15 5
346.4449 0.11 4
347.3263 0.24 9
348.2362 0.34 12
349.2706 0.38 14
350.2343 0.16 6
351.2910 0.24 9
352.3039 0.18 6
353.2633 0.33 12
354.3143 0.11 4
355.3181 0.16 6
356.3190 0.08 3
357.2916 0.14 5
358.2659 0.12 4
359.2862 0.15 5
359.7451 0.02 1
360.2876 0.15 5
361.3365 0.24 9
362.3018 0.22 8
363.3085 0.28 10
364.3342 0.14 5
365.2624 0.39 14
366.2805 0.14 5
367.2957 0.24 9
368.2463 0.10 4
369.3295 0.12 4
369.6921 0.05 2
370.3056 0.05 2
371.3544 0.10 4
372.1021 0.05 2
372.6573 0.04 1
373.3010 0.23 8
374.2556 0.16 6
375.2971 0.31 11
376.2850 0.32 12
377.2627 0.23 8
378.3016 0.32 12
379.2744 0.20 7
380.3199 0.14 5
381.2882 0.35 13
382.3340 0.06 2
383.3420 0.14 5
384.3881 0.04 1
385.3727 0.11 4
386.2596 0.03 1
387.3960 0.09 3
388.3415 0.08 3
389.1340 0.06 2
389.5350 0.04 1
390.2913 0.04 1
391.2798 0.32 12
392.2732 0.11 4
393.3345 0.09 3
394.3503 0.04 1
395.3930 0.10 4
396.2572 0.03 1
397.3144 0.12 4
398.2832 0.09 3
399.2726 0.15 5
400.2416 0.09 3
401.3119 0.22 8
402.1942 0.09 3
403.2505 0.16 6
404.3369 0.07 3
404.7039 0.01 0
405.3350 0.04 1
406.2271 0.04 1
407.2981 0.09 3
408.1557 0.06 2
409.1850 0.09 3
410.2354 0.04 1
411.2986 0.19 7
412.3967 0.04 1
413.3637 0.32 12
414.2692 0.34 12
415.3613 0.21 8
416.2907 0.13 5
417.3293 0.16 6
418.2621 0.13 5
419.2803 0.22 8
419.6819 0.03 1
420.2417 0.05 2
420.7620 0.02 1
421.0403 0.03 1
421.4563 0.06 2
422.1174 0.05 2
422.5840 0.05 2
423.1313 0.07 3
423.5093 0.04 1
424.3113 0.04 1
424.7163 0.04 1
425.1672 0.08 3
425.4283 0.05 2
426.3578 0.11 4
427.3171 0.23 8
428.2971 0.91 33
429.3261 1.76 63
430.3000 0.14 5
431.2865 0.32 12
432.3127 0.10 4
433.0813 0.03 1
433.5272 0.06 2
434.1140 0.02 1
434.4508 0.02 1
434.7166 0.02 1
435.2543 0.05 2
436.0009 0.03 1
437.0102 0.04 1
437.7838 0.02 1
438.2299 0.06 2
439.3660 0.18 6
440.2838 0.15 5
441.3725 0.13 5
442.2414 0.11 4
443.3367 0.24 9
444.3007 0.24 9
445.2743 0.10 4
446.3493 0.07 3
446.5647 0.03 1
447.2709 0.09 3
448.2954 0.05 2
449.1173 0.04 1
449.9044 0.04 1
450.3622 0.02 1
451.2111 0.05 2
452.5623 0.11 4
453.1437 0.07 3
453.8709 0.08 3
455.2827 0.15 5
457.1922 3.46 125
458.0511 0.34 12
458.6534 0.15 5
459.8533 0.07 3
460.4478 0.11 4
461.2382 0.08 3
462.4315 0.12 4
463.5569 0.12 4
464.3182 0.07 3
465.1636 0.08 3
466.1087 0.05 2
467.2296 0.05 2
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468.6072 0.12 4
469.1789 0.13 5
470.4584 0.15 5
471.2931 0.11 4
472.3083 0.41 15
472.9514 0.12 4
474.2092 0.20 7
475.8125 0.08 3
477.3320 0.23 8
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479.2162 0.08 3
479.7360 0.03 1
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481.6680 0.01 0
482.2751 0.02 1
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483.4624 0.10 4
484.2773 0.14 5
485.4172 0.05 2
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486.6016 0.02 1
487.0313 0.04 1
487.3945 0.06 2
488.2302 0.05 2
488.9687 0.02 1
489.5274 0.07 3
490.3949 0.13 5
492.3343 5.31 192
493.3112 0.11 4
493.8859 0.06 2
494.2723 0.04 1
495.2335 0.04 1
496.4006 0.07 3
497.2131 0.06 2
498.3043 0.53 19
499.3640 0.23 8
500.2051 0.08 3
500.4253 0.04 1
501.2111 0.04 1
501.4186 0.02 1
502.4008 0.03 1
503.3673 0.05 2
504.3449 0.50 18
505.3432 0.42 15
505.9771 0.02 1
506.6411 0.02 1
507.4446 0.02 1
508.2164 0.03 1
509.3893 0.04 1
509.6128 0.02 1
510.3419 0.07 3
511.2106 0.06 2
511.5657 0.05 2
512.4139 0.17 6
512.9814 0.02 1
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514.3417 0.02 1
514.9189 0.01 0
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519.3428 0.02 1
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520.1595 0.02 1
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528.2051 0.09 3
528.5298 0.04 1
529.4546 0.04 1
530.1594 0.01 0
530.6994 0.01 0
532.1423 0.02 1
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537.5268 0.03 1
538.0972 0.04 1
539.2950 0.10 4
540.3741 0.11 4
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545.8879 0.06 2
546.2969 0.05 2
546.7217 0.05 2
547.2068 0.03 1
547.5159 0.02 1
548.3909 0.07 3
549.0600 0.06 2
549.5530 0.03 1
550.1920 0.08 3
551.4588 0.30 11
551.9868 0.07 3
552.3674 0.04 1
553.5709 0.08 3
554.4098 0.16 6
555.3582 0.40 14
556.3748 0.12 4
566.4238 7.31 264
567.3616 0.79 29
568.2266 0.64 23
569.3800 3.00 108
584.3538 99.97 999
586.5120 8.28 299
587.5104 3.65 132
588.5834 1.86 67
589.8810 0.83 30
591.5903 0.43 16
//
