MassBank Record: MSBNK-Kyoto_Univ-CA000008
ACCESSION: MSBNK-Kyoto_Univ-CA000008
RECORD_TITLE: 8'-Apocapsorbinal; FAB-EBEB; MS2; m/z: 448.30; [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, Isolation of a Series of Apocarotenoids from the Fruits of the Red Paprika Capsicum annuum L. J. Agric. Food Chem., 49, 1601-1606 (2001).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000008.jpg
CH$NAME: 8'-Apocapsorbinal
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C30H40O3
CH$EXACT_MASS: 448.29775
CH$SMILES: C(C)(=CC=CC=C(C)C=CC=C(C)C=O)C=CC=C(C=CC(C(C)(C1)C(C)(C)CC1O)=O)C
CH$IUPAC: InChI=1S/C30H40O3/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-28(33)30(7)21-27(32)20-29(30,5)6/h8-19,22,27,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t27-,30-/m0/s1
CH$LINK: INCHIKEY
VDGWCWMBBJYECQ-QNKNFTFASA-N
AC$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 109.1076
MS$FOCUSED_ION: PRECURSOR_M/Z 448.30
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=109.1076). set 999 for peak(m/z=448.4408,rel=8691).
PK$SPLASH: splash10-0002-3920600000-9df3c4ac34a5eddb6eae
PK$NUM_PEAK: 666
PK$PEAK: m/z int. rel.int.
0.5288 0.01 1
5.4102 0.01 1
12.9968 0.01 1
14.0105 0.01 1
15.0088 0.04 3
20.6106 0.01 1
22.9789 0.20 17
24.9967 0.01 1
26.0018 0.08 7
27.0102 0.54 47
28.0244 0.10 9
29.0209 0.61 53
30.0397 0.01 1
31.0005 0.09 8
37.0035 0.09 8
38.0047 0.16 14
39.0138 1.69 147
39.6608 0.02 2
40.0176 0.18 16
41.0315 3.21 279
42.0270 0.11 10
43.0219 3.27 284
44.0298 0.09 8
45.0227 0.15 13
45.9671 0.01 1
48.3689 0.05 4
49.0155 0.03 3
49.5886 0.01 1
50.0104 0.40 35
51.0163 1.05 91
52.0186 0.37 32
53.0356 1.86 162
54.0428 0.13 11
55.0478 3.79 330
56.0475 0.09 8
57.0645 1.07 93
58.0480 0.05 4
59.0641 0.17 15
60.0442 0.01 1
60.9918 0.05 4
61.2310 0.01 1
62.0289 0.27 23
63.0201 0.71 62
63.7193 0.01 1
64.0272 0.15 13
64.6614 0.04 3
65.0317 1.40 122
66.0417 0.32 28
66.7132 0.01 1
67.0480 2.11 183
68.0285 0.18 16
69.0433 2.39 208
70.0384 0.10 9
70.5016 0.02 2
71.0459 1.17 102
71.5680 0.01 1
72.0825 0.04 3
73.0404 0.06 5
73.3207 0.02 2
74.0177 0.21 18
75.0156 0.28 24
75.3376 0.01 1
76.0553 0.21 18
76.5360 0.01 1
77.0321 3.77 328
77.4407 0.05 4
78.0369 0.87 76
78.3284 0.03 3
79.0485 2.60 226
79.4571 0.01 1
79.5830 0.01 1
80.0477 0.47 41
81.0631 1.61 140
81.5874 0.01 1
82.0456 0.49 43
83.0842 10.36 901
83.5311 0.01 1
84.0582 0.12 10
85.1004 1.70 148
86.0831 0.05 4
87.0309 0.12 10
87.7175 0.01 1
88.0492 0.13 11
88.2472 0.02 2
89.0562 0.57 50
89.4092 0.02 2
89.6021 0.01 1
90.0613 0.24 21
91.0641 7.42 645
91.5804 0.04 3
92.0753 0.94 82
92.4610 0.02 2
93.0829 2.19 190
93.7078 0.01 1
94.0760 0.24 21
94.5930 0.04 3
95.0697 2.88 250
95.5115 0.01 1
96.0651 0.18 16
97.0811 0.66 57
98.0523 0.15 13
98.6294 0.03 3
99.0728 0.40 35
100.0195 0.06 5
101.0213 0.15 13
101.3046 0.02 2
102.0660 0.64 56
102.6134 0.01 1
103.0655 1.62 141
103.6406 0.03 3
104.0689 0.83 72
105.0860 5.64 490
106.0755 0.71 62
106.6431 0.02 2
107.0844 1.89 164
107.4801 0.02 2
108.0644 0.54 47
108.2608 0.08 7
109.1076 11.49 999
110.0791 0.25 22
111.0666 0.35 30
112.0519 0.08 7
113.0544 0.25 22
113.3504 0.04 3
113.5945 0.02 2
114.0502 0.14 12
114.5502 0.07 6
115.0631 4.64 403
116.0704 1.72 150
116.4050 0.04 3
117.0745 3.95 343
117.5446 0.01 1
118.0855 0.67 58
119.0863 4.40 383
119.6805 0.02 2
120.0916 0.56 49
121.0730 2.26 196
122.0807 0.66 57
123.0711 0.92 80
124.0672 0.27 23
125.0953 2.96 257
126.0591 0.40 35
127.0849 3.00 261
128.0670 5.05 439
129.0673 4.69 408
130.0778 1.84 160
131.0778 3.36 292
132.0822 0.93 81
133.0968 1.75 152
133.5415 0.03 3
134.0835 0.35 30
134.5286 0.02 2
135.0873 2.07 180
135.4854 0.01 1
136.0711 0.43 37
136.5726 0.01 1
137.0871 0.37 32
137.4998 0.02 2
137.7340 0.04 3
138.0541 0.26 23
138.4579 0.02 2
139.0846 1.07 93
140.0800 0.81 70
140.6414 0.10 9
141.0937 4.11 357
142.0989 3.20 278
143.1084 4.81 418
144.1188 1.90 165
145.1136 5.19 451
145.6738 0.03 3
146.1186 0.71 62
146.6184 0.07 6
147.1161 2.42 210
147.6432 0.02 2
148.1109 0.40 35
149.1299 0.93 81
149.6882 0.02 2
150.1015 0.24 21
151.1114 0.49 43
152.0974 1.61 140
153.1123 2.02 176
154.1185 1.39 121
155.1347 3.33 290
156.1458 2.10 183
157.1463 3.01 262
158.1345 1.32 115
158.5349 0.02 2
159.1328 7.05 613
160.1223 0.53 46
160.6255 0.22 19
161.1359 1.39 121
161.6583 0.03 3
162.1914 0.14 12
162.7247 0.01 1
163.1369 0.34 30
164.0994 0.26 23
165.1085 3.32 289
166.1181 1.13 98
167.1237 2.26 196
167.5830 0.05 4
168.1346 1.04 90
169.1236 2.51 218
170.1404 0.87 76
171.1376 2.08 181
172.1212 0.74 64
172.6706 0.05 4
173.1491 1.42 123
173.6988 0.02 2
174.1089 0.19 17
175.0715 0.33 29
175.5198 0.02 2
175.7428 0.03 3
176.0880 0.39 34
177.1241 0.38 33
177.5313 0.08 7
178.1108 1.68 146
179.1182 2.42 210
180.1250 1.09 95
180.4852 0.06 5
181.1298 2.33 203
181.5200 0.05 4
182.1423 0.97 84
182.4363 0.09 8
183.1339 2.08 181
184.1343 0.79 69
185.1447 1.86 162
185.6215 0.04 3
186.1210 0.45 39
187.1299 0.67 58
187.6286 0.03 3
188.1561 0.19 17
188.6502 0.03 3
189.1265 0.80 70
190.1249 0.48 42
191.1214 1.26 110
192.1373 0.91 79
192.5343 0.04 3
193.1299 1.73 150
193.6885 0.02 2
194.1420 0.79 69
194.6805 0.06 5
195.1509 2.59 225
195.6753 0.03 3
196.1483 0.71 62
197.1676 1.69 147
198.1539 0.68 59
198.6010 0.03 3
199.1729 1.31 114
199.8145 0.06 5
200.1839 0.36 31
201.1641 0.52 45
201.6262 0.05 4
202.1687 0.67 58
203.1545 0.76 66
203.7142 0.05 4
204.1839 0.42 37
205.1512 0.72 63
206.1778 0.65 57
207.1832 1.42 123
207.6234 0.02 2
208.1768 0.62 54
209.1901 1.94 169
210.1977 0.69 60
210.5445 0.03 3
211.1934 1.42 123
211.7498 0.05 4
212.2017 0.57 50
212.6128 0.02 2
213.1850 0.88 77
214.1867 0.44 38
215.1756 0.82 71
216.1563 0.35 30
216.5114 0.03 3
217.1723 0.61 53
218.1898 0.36 31
218.5030 0.06 5
219.1824 0.86 75
220.1837 0.40 35
220.6284 0.03 3
221.2119 1.55 135
221.6784 0.04 3
222.1897 0.54 47
222.7288 0.02 2
223.1944 0.99 86
223.8507 0.02 2
224.2054 0.29 25
224.7195 0.01 1
225.2132 0.73 63
225.6067 0.03 3
226.1886 0.33 29
226.6366 0.03 3
227.2114 0.52 45
228.1681 0.33 29
229.1481 0.58 50
229.6678 0.02 2
230.1670 0.35 30
230.6578 0.08 7
231.2067 0.53 46
232.1585 0.17 15
232.6157 0.04 3
233.2012 0.67 58
234.2104 0.43 37
234.6811 0.02 2
235.2148 0.77 67
236.2133 0.28 24
236.6080 0.06 5
237.2243 0.75 65
238.2028 0.25 22
239.2385 0.48 42
239.7256 0.03 3
240.2394 0.30 26
240.5617 0.04 3
241.1993 0.31 27
241.8030 0.04 3
242.1922 0.16 14
243.2168 0.37 32
244.1387 0.22 19
244.7392 0.03 3
245.2197 0.31 27
245.6590 0.01 1
246.2439 0.25 22
246.7125 0.04 3
247.2175 0.50 43
247.5186 0.05 4
248.2471 0.27 23
249.2502 0.59 51
250.2087 0.17 15
250.6417 0.01 1
251.2760 0.34 30
251.6932 0.02 2
252.2731 0.21 18
253.2000 0.17 15
253.8492 0.02 2
254.2898 0.17 15
255.2694 0.20 17
256.2881 0.17 15
257.2049 0.20 17
257.7175 0.03 3
258.2021 0.14 12
258.6577 0.02 2
259.2227 0.28 24
259.5617 0.04 3
260.2715 0.15 13
260.6519 0.02 2
261.2280 0.29 25
261.7690 0.03 3
262.2675 0.31 27
263.2476 0.45 39
263.7013 0.01 1
264.2596 0.20 17
265.2515 0.31 27
266.1567 0.11 10
266.4763 0.03 3
267.1982 0.24 21
267.7719 0.04 3
268.3578 0.08 7
269.1978 0.11 10
270.0892 0.09 8
270.5063 0.02 2
271.2519 0.31 27
271.7713 0.06 5
272.2421 0.17 15
272.6181 0.02 2
273.2654 0.46 40
273.9980 0.06 5
274.2914 0.25 22
274.7673 0.02 2
275.2432 0.26 23
275.7838 0.01 1
276.2391 0.29 25
277.2315 0.48 42
277.6992 0.05 4
278.2436 0.28 24
278.6029 0.04 3
279.2254 0.34 30
279.8919 0.04 3
280.2623 0.24 21
280.6510 0.03 3
281.2932 0.14 12
282.1842 0.06 5
282.4560 0.03 3
282.6133 0.01 1
283.2643 0.12 10
284.1129 0.05 4
284.3384 0.04 3
285.0457 0.05 4
285.3128 0.08 7
285.8007 0.04 3
286.2630 0.22 19
287.2743 0.24 21
288.2199 0.20 17
288.8252 0.06 5
289.3073 0.17 15
290.2166 0.11 10
290.8355 0.03 3
291.2310 0.19 17
292.2383 0.39 34
293.2812 1.35 117
294.2339 0.64 56
295.2466 1.86 162
296.2460 0.07 6
297.2590 0.09 8
297.7857 0.03 3
298.3113 0.08 7
298.5704 0.02 2
299.2758 0.40 35
299.8088 0.04 3
300.2685 0.22 19
300.5656 0.03 3
301.2602 0.13 11
302.3192 0.12 10
302.8256 0.02 2
303.2978 0.11 10
304.3028 0.12 10
304.7069 0.01 1
305.2282 0.20 17
305.7521 0.04 3
306.3114 0.14 12
306.7022 0.02 2
307.3727 0.15 13
308.3023 0.10 9
309.2906 0.34 30
310.2144 0.14 12
310.4380 0.04 3
311.1920 0.14 12
312.2529 0.08 7
313.3065 0.21 18
313.6770 0.03 3
314.3017 0.16 14
315.2261 0.09 8
316.2155 0.08 7
316.5139 0.01 1
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317.3590 0.04 3
318.1786 0.02 2
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320.2732 0.33 29
321.3036 1.50 130
322.3011 0.04 3
322.6182 0.01 1
322.9279 0.03 3
323.3220 0.15 13
323.6060 0.03 3
324.3026 0.13 11
325.2797 0.12 10
325.6030 0.07 6
326.3438 0.07 6
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327.5882 0.02 2
327.7827 0.01 1
328.2355 0.05 4
328.4362 0.04 3
328.6577 0.01 1
329.2133 0.09 8
329.8094 0.02 2
330.3198 0.22 19
330.7066 0.02 2
330.9453 0.02 2
331.3126 0.10 9
331.6664 0.03 3
332.3325 0.08 7
332.6006 0.06 5
333.2508 0.14 12
333.4859 0.04 3
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334.8452 0.04 3
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335.4907 0.04 3
335.6806 0.02 2
335.8545 0.01 1
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339.7567 0.04 3
340.1979 0.03 3
340.6875 0.04 3
341.3412 0.11 10
341.9214 0.03 3
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342.9081 0.02 2
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345.2897 0.14 12
345.6327 0.02 2
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347.3425 0.08 7
347.7957 0.04 3
348.2980 0.10 9
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349.9703 0.02 2
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352.0070 0.04 3
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355.1706 0.08 7
355.5102 0.09 8
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356.8614 0.02 2
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359.9825 0.03 3
360.3382 0.06 5
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361.0190 0.06 5
361.3821 0.06 5
361.7317 0.03 3
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362.7046 0.04 3
363.3451 0.39 34
363.7132 0.02 2
364.3525 0.18 16
365.3600 0.22 19
366.4547 0.09 8
367.3127 0.07 6
367.8405 0.01 1
368.3905 0.55 48
369.3894 0.28 24
370.0497 0.02 2
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370.6525 0.04 3
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373.3960 0.16 14
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375.2749 0.10 9
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391.3896 0.20 17
391.6875 0.05 4
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403.0323 0.03 3
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411.6230 0.06 5
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414.4030 0.04 3
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415.3461 0.31 27
416.0989 0.10 9
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416.9964 0.10 9
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418.7034 0.10 9
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420.3787 0.24 21
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421.9523 0.02 2
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423.6145 0.05 4
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426.9627 0.12 10
427.6143 0.12 10
428.0683 0.16 14
428.4340 0.16 14
429.3151 0.33 29
430.3951 4.61 401
431.4102 0.50 43
432.3467 0.36 31
433.3704 1.07 93
434.0726 0.02 2
434.4360 0.05 4
435.2536 0.02 2
435.9485 0.08 7
436.3721 0.08 7
436.6582 0.06 5
436.9933 0.08 7
438.0984 0.14 12
440.4174 0.21 18
448.4408 99.96 999
449.3389 5.41 470
450.2261 1.50 130
451.0752 0.63 55
452.7810 0.18 16
453.2731 0.14 12
453.6843 0.10 9
454.1089 0.10 9
454.4366 0.05 4
//
