MassBank Record: MSBNK-Kyoto_Univ-CA000009
ACCESSION: MSBNK-Kyoto_Univ-CA000009
RECORD_TITLE: 12'-Apocapsorbinal; FAB-EBEB; MS2; m/z: 382.25; [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: Akimoto, N.; Takashi, M.; Fujiwara, Y.; Hashimoto, K.; Analysis of carotenoids by FAB CID-MS2 (in Japanese). J. Mass Spectrom. Soc. Jpn. 2000, 48, 32-41. doi:10.5702/massspec.48.32
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000009.jpg
CH$NAME: 12'-Apocapsorbinal
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C25H34O3
CH$EXACT_MASS: 382.25079
CH$SMILES: O=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)C(C)(C1)C(C)(C)CC(O)1
CH$IUPAC: InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23(28)25(6)17-22(27)16-24(25,4)5/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,25-/m0/s1
CH$LINK: INCHIKEY
MWEPRWWNHJVNMU-KNWYRSANSA-N
AC$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 83.0839
MS$FOCUSED_ION: PRECURSOR_M/Z 382.25
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=83.0839). set 999 for peak(m/z=382.3465,rel=2735).
PK$SPLASH: splash10-001i-4912000000-30641c1db854d0a16f5d
PK$NUM_PEAK: 581
PK$PEAK: m/z int. rel.int.
0.6586 0.01 0
5.3338 0.02 1
6.2533 0.03 1
11.9683 0.01 0
12.3207 0.01 0
12.9683 0.02 1
14.0068 0.07 2
15.0100 0.19 5
18.0460 0.01 0
19.0066 0.01 0
22.9719 0.04 1
23.9895 0.02 1
24.9909 0.07 2
25.9994 0.41 11
27.0055 2.86 78
28.0116 0.42 11
29.0076 2.37 65
29.2944 0.01 0
29.6520 0.01 0
30.0160 0.03 1
30.9958 0.34 9
32.8327 0.04 1
35.9706 0.04 1
36.4791 0.01 0
36.6891 0.01 0
36.9935 0.25 7
37.1802 0.01 0
38.0048 1.04 28
38.5507 0.01 0
39.0081 6.82 187
39.4503 0.02 1
39.6529 0.02 1
40.0153 1.09 30
40.5212 0.01 0
41.0255 12.49 342
41.5587 0.01 0
42.0230 0.47 13
42.6629 0.01 0
43.0146 11.96 327
43.4335 0.01 0
44.0293 0.20 5
45.0173 0.49 13
46.0091 0.01 0
46.9798 0.03 1
47.9722 0.02 1
48.2285 0.02 1
49.0013 0.14 4
49.2113 0.01 0
49.5254 0.02 1
50.0071 1.66 45
51.0110 3.56 97
51.5054 0.04 1
51.6434 0.01 0
52.0204 1.70 47
52.2792 0.03 1
53.0276 6.20 170
54.0315 0.76 21
55.0430 12.19 334
55.5280 0.02 1
56.0501 0.48 13
57.0489 2.51 69
57.5387 0.01 0
58.0434 0.06 2
58.2570 0.01 0
58.5221 0.01 0
59.0417 0.53 15
60.0024 0.05 1
60.6588 0.01 0
61.0086 0.26 7
61.4475 0.02 1
62.0085 0.83 23
63.0188 2.57 70
63.4793 0.04 1
64.0245 0.78 21
64.6346 0.04 1
65.0325 5.30 145
65.5332 0.02 1
66.0320 1.42 39
66.4423 0.01 0
67.0453 5.88 161
68.0310 0.44 12
68.2750 0.01 0
68.5541 0.01 0
69.0339 8.69 238
69.4019 0.04 1
69.5324 0.02 1
70.0297 0.35 10
70.5530 0.01 0
71.0426 4.15 114
71.5519 0.01 0
72.0429 0.13 4
73.0339 0.12 3
74.0073 0.79 22
75.0232 1.09 30
76.0141 0.77 21
76.5672 0.06 2
77.0302 12.97 355
77.4827 0.08 2
78.0404 3.49 95
78.4212 0.05 1
78.5915 0.04 1
79.0456 8.94 245
79.4927 0.04 1
80.0575 1.72 47
80.6286 0.03 1
81.0568 4.35 119
82.0480 1.65 45
82.5165 0.06 2
83.0839 36.51 999
83.5664 0.08 2
84.0885 0.73 20
85.0884 4.90 134
86.0253 0.40 11
86.5961 0.02 1
87.0281 0.42 11
88.0281 0.21 6
88.2484 0.05 1
88.4237 0.05 1
89.0505 1.66 45
89.6075 0.05 1
90.0541 0.73 20
90.5057 0.12 3
91.0603 23.22 635
91.6230 0.06 2
92.0710 2.73 75
92.7121 0.04 1
93.0778 5.45 149
93.5439 0.03 1
94.0653 0.97 27
94.4640 0.04 1
95.0667 9.98 273
96.0640 1.28 35
96.6005 0.02 1
97.0815 2.22 61
97.5230 0.02 1
98.0646 0.36 10
98.3546 0.02 1
99.0596 0.93 25
99.5462 0.01 0
100.0475 0.11 3
100.4765 0.02 1
101.0462 0.52 14
101.3517 0.07 2
101.6402 0.05 1
102.0559 1.59 44
102.4345 0.06 2
103.0612 4.86 133
103.4317 0.04 1
103.7046 0.03 1
104.0640 2.28 62
105.0700 15.33 419
106.0686 1.84 50
106.5732 0.03 1
107.0714 4.95 135
107.5680 0.05 1
108.0562 1.94 53
108.4358 0.05 1
109.0980 31.38 859
109.5418 0.08 2
110.0726 0.78 21
111.0618 1.34 37
111.3625 0.05 1
112.0473 0.32 9
113.0620 0.48 13
113.5320 0.15 4
114.0381 0.50 14
115.0530 14.76 404
116.0603 4.52 124
117.0667 10.69 293
117.6584 0.07 2
118.0683 2.39 65
118.6489 0.08 2
119.0777 11.56 316
119.5507 0.05 1
120.0716 1.74 48
120.4386 0.05 1
121.0684 6.21 170
122.0684 1.82 50
123.0800 1.97 54
123.5950 0.02 1
124.0750 0.38 10
125.0924 12.65 346
126.0686 1.04 28
127.0878 9.85 270
127.5968 0.49 13
128.0667 14.73 403
129.0690 14.15 387
130.0800 4.90 134
131.0870 9.53 261
131.4951 0.08 2
132.0829 2.98 82
133.0994 5.95 163
133.6040 0.04 1
134.0950 1.29 35
134.6395 0.07 2
135.0972 5.81 159
135.6471 0.03 1
136.1003 0.90 25
136.5625 0.04 1
137.1070 1.30 36
137.4715 0.07 2
138.0789 0.32 9
138.6012 0.04 1
139.0851 1.87 51
140.1149 0.68 19
140.6599 0.25 7
141.0978 10.41 285
142.1062 7.30 200
142.5247 0.08 2
143.1173 10.80 296
144.1261 5.31 145
145.1276 12.99 355
146.1159 2.93 80
147.1337 7.55 207
148.1391 1.95 53
148.6585 0.08 2
149.1422 1.63 45
150.1338 0.59 16
151.1291 1.98 54
152.1060 4.67 128
153.1084 6.37 174
153.5056 0.06 2
154.1204 3.24 89
155.1230 7.43 203
156.1352 3.84 105
156.4851 0.11 3
157.1300 6.75 185
157.4860 0.08 2
158.1193 3.77 103
159.1191 16.35 447
159.6849 0.08 2
160.1255 2.16 59
161.1275 3.94 108
161.4663 0.08 2
161.7229 0.04 1
162.1320 0.56 15
162.5892 0.06 2
163.1189 1.06 29
163.4731 0.06 2
164.1244 0.82 22
165.1033 8.52 233
166.1178 2.87 79
167.1188 5.58 153
168.1193 2.69 74
168.5528 0.05 1
169.1233 5.54 152
170.1328 2.05 56
171.1216 4.77 131
172.1158 5.57 152
173.1308 5.43 149
174.1260 1.60 44
175.1388 1.54 42
175.5989 0.06 2
176.0955 0.71 19
176.5841 0.05 1
177.1021 0.97 27
177.3889 0.15 4
178.1051 2.89 79
179.1196 4.08 112
180.1326 1.81 50
180.4693 0.15 4
181.1287 5.09 139
182.1364 1.98 54
183.1355 5.29 145
183.6690 0.07 2
184.1379 1.07 29
185.1448 4.15 114
185.6099 0.09 2
186.1572 1.34 37
186.6224 0.03 1
187.1608 1.84 50
187.6779 0.06 2
188.1678 0.46 13
189.1296 1.23 34
190.1303 0.65 18
191.1151 1.72 47
192.1460 1.10 30
193.1640 2.45 67
194.1621 1.60 44
195.1635 4.10 112
196.1806 2.30 63
197.1767 5.29 145
198.1609 1.44 39
199.1912 3.62 99
200.1961 1.07 29
200.5945 0.08 2
201.2033 1.44 39
201.6759 0.07 2
202.1711 0.95 26
203.1778 1.23 34
204.1971 0.36 10
204.7170 0.05 1
205.1780 0.77 21
206.1664 0.55 15
207.1846 1.39 38
208.1898 1.01 28
209.1934 3.24 89
209.6621 0.06 2
210.1890 1.28 35
211.1952 5.45 149
212.2016 2.06 56
213.2033 2.98 82
214.2133 3.29 90
215.2145 1.73 47
215.8199 0.06 2
216.1772 0.37 10
217.1983 0.61 17
217.6283 0.01 0
218.1952 0.48 13
218.7326 0.02 1
219.1944 0.55 15
219.5091 0.03 1
220.1939 0.46 13
221.2232 3.07 84
222.2014 1.31 36
223.2064 1.21 33
223.6062 0.05 1
224.1871 0.49 13
224.6085 0.08 2
225.1987 2.44 67
226.2096 1.01 28
227.2289 3.54 97
228.2342 1.09 30
228.6826 0.06 2
229.2509 6.68 183
230.2392 0.58 16
231.1950 0.48 13
231.4911 0.06 2
232.2360 0.27 7
233.1922 0.31 8
233.5038 0.04 1
234.2460 0.44 12
234.5834 0.05 1
234.7249 0.02 1
235.2314 0.70 19
236.2167 0.28 8
237.2211 1.91 52
237.5693 0.06 2
238.2432 0.39 11
238.5351 0.04 1
239.2132 1.96 54
239.7224 0.03 1
240.2327 0.44 12
241.2041 0.62 17
242.2352 0.30 8
243.2133 0.48 13
244.2028 0.24 7
244.8674 0.03 1
245.2377 0.30 8
246.2502 0.37 10
246.6298 0.03 1
246.8709 0.02 1
247.2536 0.41 11
247.5399 0.04 1
248.2234 0.33 9
249.2643 0.65 18
249.7751 0.02 1
250.2498 0.14 4
251.2085 0.44 12
251.8761 0.04 1
252.2382 0.21 6
252.7325 0.07 2
253.2475 1.05 29
254.2386 1.89 52
255.2298 6.96 190
255.6578 0.10 3
255.8230 0.05 1
256.2469 0.32 9
257.2416 0.24 7
257.6728 0.04 1
258.2427 0.18 5
258.6462 0.03 1
259.2223 0.24 7
259.6763 0.02 1
260.2011 0.08 2
260.7435 0.01 0
261.2407 0.21 6
261.5058 0.05 1
262.2034 0.13 4
262.7357 0.03 1
263.2351 0.49 13
264.2537 0.23 6
264.5775 0.05 1
265.2457 0.52 14
265.6384 0.04 1
265.9263 0.09 2
266.2358 0.20 5
267.2549 0.73 20
267.7527 0.09 2
268.2309 0.30 8
269.2709 0.46 13
270.2473 0.48 13
270.5426 0.05 1
271.2588 0.39 11
271.7733 0.01 0
272.2766 0.25 7
273.2761 0.60 16
273.8063 0.04 1
274.3128 0.18 5
274.6835 0.02 1
275.2704 0.15 4
275.6185 0.01 0
276.2827 0.12 3
277.2540 0.14 4
277.9040 0.03 1
278.2450 0.07 2
279.2804 0.50 14
279.5926 0.03 1
280.0368 0.05 1
280.3109 0.18 5
280.8705 0.07 2
281.2673 0.76 21
281.7156 0.01 0
282.2815 0.54 15
283.2743 0.67 18
284.3270 0.17 5
285.2953 0.40 11
286.3011 0.41 11
287.2882 0.57 16
288.3094 0.22 6
289.2607 0.08 2
289.8611 0.01 0
290.3317 0.31 8
290.7168 0.02 1
291.2081 0.16 4
292.1959 0.07 2
292.5924 0.01 0
293.2590 0.24 7
293.7730 0.03 1
294.3140 0.19 5
294.6107 0.04 1
294.8282 0.02 1
295.3011 0.33 9
296.2925 1.08 30
297.3150 1.50 41
298.3139 0.58 16
298.9190 0.06 2
299.3314 0.95 26
299.8882 0.03 1
300.3007 0.25 7
300.8163 0.02 1
301.1803 0.05 1
301.8063 0.01 0
302.3117 0.58 16
303.2740 0.23 6
304.2314 0.05 1
304.5852 0.05 1
305.1290 0.05 1
305.3364 0.04 1
305.5396 0.04 1
305.8337 0.02 1
306.2671 0.07 2
306.7346 0.04 1
307.2557 0.22 6
307.7862 0.05 1
308.3028 0.48 13
308.7462 0.03 1
309.3011 0.20 5
310.3067 0.15 4
310.6326 0.03 1
310.8997 0.03 1
311.3144 0.27 7
312.0304 0.03 1
312.3615 0.51 14
313.2983 0.09 2
313.7596 0.05 1
314.2290 0.08 2
314.7966 0.02 1
315.3074 0.13 4
315.5789 0.05 1
316.2786 0.08 2
317.1333 0.05 1
317.4946 0.04 1
317.8724 0.03 1
318.2409 0.01 0
318.4453 0.01 0
319.1763 0.03 1
319.5665 0.04 1
319.9130 0.02 1
320.3461 0.04 1
321.3598 0.28 8
321.9301 0.02 1
322.3953 0.13 4
322.9008 0.02 1
323.3546 0.23 6
323.8663 0.02 1
324.3398 0.56 15
324.7350 0.06 2
325.3148 0.91 25
325.7801 0.05 1
326.3177 0.38 10
327.2372 0.08 2
327.6489 0.03 1
327.9575 0.03 1
328.5406 0.02 1
328.8162 0.03 1
328.9824 0.02 1
329.2838 0.06 2
329.5986 0.03 1
330.0817 0.04 1
330.7279 0.05 1
331.0334 0.04 1
331.3917 0.05 1
332.3178 0.05 1
333.2770 0.07 2
334.2560 0.10 3
334.7538 0.03 1
335.3713 0.15 4
335.8723 0.02 1
336.3639 0.12 3
336.8938 0.05 1
337.3793 0.12 3
337.6851 0.01 0
338.3648 0.14 4
338.6531 0.03 1
338.8411 0.01 0
339.3690 0.31 8
339.7844 0.05 1
340.4601 0.10 3
340.6792 0.05 1
341.2961 0.02 1
341.5421 0.05 1
341.9544 0.07 2
342.3171 0.06 2
342.8453 0.06 2
343.1274 0.05 1
343.3765 0.05 1
343.8520 0.06 2
344.4784 0.05 1
344.9177 0.06 2
346.2565 0.10 3
346.5330 0.16 4
347.2500 0.14 4
347.4893 0.09 2
348.0248 0.17 5
348.5871 0.09 2
349.3476 0.78 21
350.1834 0.18 5
350.6788 0.04 1
351.3672 0.27 7
352.3993 0.41 11
353.3840 2.64 72
353.8154 0.12 3
354.3667 0.89 24
354.9314 0.03 1
355.3433 0.01 0
355.6127 0.04 1
355.9772 0.03 1
356.6948 0.10 3
358.3831 0.34 9
359.0285 0.27 7
359.6171 0.36 10
360.6868 0.42 11
363.3392 0.76 21
364.3431 11.40 312
365.3595 1.10 30
366.2883 0.30 8
367.3420 2.93 80
367.9726 0.03 1
368.3917 0.04 1
368.7777 0.01 0
369.1700 0.02 1
369.8069 0.01 0
371.1664 0.01 0
372.0316 0.19 5
372.6769 0.21 6
374.8701 0.48 13
382.3465 99.96 999
384.3665 2.25 62
384.8522 1.04 28
385.7926 0.41 11
386.8561 0.15 4
387.8969 0.16 4
388.2721 0.12 3
389.1132 0.08 2
389.6157 0.11 3
390.4083 0.07 2
390.7457 0.06 2
391.0728 0.06 2
391.7148 0.03 1
392.2834 0.03 1
//