MassBank Record: MSBNK-Kyoto_Univ-CA000082
ACCESSION: MSBNK-Kyoto_Univ-CA000082
RECORD_TITLE: Cyclomytiloxanthin; FAB-EBEB; MS2; m/z: 616.41; [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, Keiji Hashimoto, Naoshige Akimoto and Yasuhiro Fujiwara, Structures of Five New Carotenoids from the Oyster Crassostrea gigas, J. Nat. Prod., 64, 578-581 (2001).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000082.jpg
CH$NAME: Cyclomytiloxanthin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H56O5
CH$EXACT_MASS: 616.41277
CH$SMILES: C(C=CC=C(C)C=CC(C(C)(O)2)(C(C)(C)3)OC(C3)C2)(C)=CC=CC=C(C)C=CC=C(C)C(=CC(=O)C(C1)(C(CC(O)1)(C)C)C)O
CH$IUPAC: InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-40-37(7,8)26-33(45-40)27-39(40,10)44)15-11-12-16-29(2)19-14-20-31(4)34(42)23-35(43)38(9)25-32(41)24-36(38,5)6/h11-23,32-33,41-42,44H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+,34-23-/t32-,33-,38-,39+,40+/m0/s1
CH$LINK: INCHIKEY
GBDITKZBAOCLPE-NGKWUEFESA-N
AC$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 109.0820
MS$FOCUSED_ION: PRECURSOR_M/Z 616.41
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=109.0820). set 999 for peak(m/z=616.5071,rel=4619).
PK$SPLASH: splash10-014i-3920013000-fee25c384430737042ac
PK$NUM_PEAK: 811
PK$PEAK: m/z int. rel.int.
0.0485 0.01 0
0.3291 0.03 1
1.0879 0.01 0
2.1492 0.01 0
3.7332 0.02 1
5.7513 0.01 0
6.2824 0.01 0
8.7701 0.03 1
10.7754 0.01 0
11.2420 0.01 0
12.4000 0.01 0
13.0085 0.01 0
13.9847 0.01 0
15.0250 0.09 4
16.1199 0.05 2
16.2344 0.01 0
22.0389 0.03 1
22.9790 0.01 0
24.9851 0.01 0
25.9987 0.10 5
27.0086 0.69 32
28.0088 0.06 3
29.0177 0.45 21
30.0012 0.01 0
30.9987 0.09 4
33.9360 0.01 0
36.9956 0.08 4
37.9873 0.14 6
38.2170 0.02 1
38.5247 0.01 0
39.0073 1.56 72
40.0145 0.29 13
41.0192 3.21 148
42.0142 0.20 9
42.4517 0.01 0
43.0024 13.05 603
44.0037 0.14 6
44.4760 0.01 0
45.0169 0.10 5
48.9879 0.02 1
49.9991 0.45 21
51.0025 0.95 44
51.3103 0.01 0
52.0071 0.29 13
53.0188 1.78 82
54.0315 0.18 8
54.6331 0.01 0
55.0256 5.33 246
56.0420 0.23 11
57.0346 1.15 53
57.4979 0.02 1
58.0089 0.19 9
59.0333 0.23 11
59.9504 0.01 0
61.0017 0.06 3
61.3844 0.01 0
62.0082 0.28 13
62.3995 0.02 1
63.0214 0.61 28
63.4319 0.01 0
63.6349 0.01 0
64.0327 0.16 7
64.2928 0.02 1
65.0143 1.25 58
65.7013 0.01 0
66.0240 0.41 19
67.0327 2.62 121
68.0186 0.25 12
69.0135 6.15 284
70.0133 0.55 25
70.4316 0.01 0
71.0220 2.74 127
72.0850 0.05 2
73.0037 0.08 4
73.3939 0.01 0
73.9788 0.15 7
74.5558 0.01 0
75.0030 0.27 12
75.2176 0.05 2
75.9728 0.23 11
76.5957 0.07 3
77.0142 3.72 172
78.0313 0.86 40
79.0265 3.38 156
79.5557 0.02 1
80.0167 0.66 30
80.4277 0.02 1
81.0352 3.47 160
81.5703 0.01 0
82.0179 0.65 30
83.0531 15.29 707
84.0442 0.31 14
85.0474 2.87 133
86.0074 0.10 5
87.0119 0.46 21
88.0217 0.08 4
88.2773 0.02 1
88.6025 0.02 1
89.0314 0.49 23
89.9905 0.29 13
91.0353 7.64 353
92.0498 0.74 34
93.0489 4.08 189
94.0379 0.60 28
95.0457 5.25 243
96.0388 0.66 30
97.0421 2.63 122
97.4751 0.01 0
98.0184 0.50 23
99.0246 2.42 112
99.7008 0.01 0
100.0762 0.07 3
100.3513 0.02 1
100.9916 0.30 14
101.3848 0.04 2
102.0265 0.49 23
102.5356 0.03 1
103.0382 1.40 65
103.6312 0.02 1
104.0293 0.72 33
104.5095 0.04 2
105.0549 7.55 349
106.0640 0.97 45
106.5870 0.06 3
107.0595 3.98 184
108.0370 0.97 45
109.0820 21.62 999
110.0695 0.47 22
111.0388 2.86 132
112.0254 0.19 9
112.4302 0.05 2
113.0494 3.26 151
113.4706 0.06 3
114.0207 0.22 10
115.0309 4.70 217
115.4965 0.06 3
116.0470 1.53 71
117.0389 4.24 196
118.0525 0.85 39
119.0461 7.39 341
120.0585 1.19 55
121.0464 4.57 211
121.5351 0.09 4
122.0256 1.34 62
122.4499 0.01 0
123.0338 2.86 132
124.0187 0.54 25
124.5793 0.01 0
125.0472 3.24 150
125.6115 0.04 2
126.0292 0.57 26
126.3888 0.14 6
127.0459 3.91 181
128.0276 5.14 238
129.0237 5.49 254
130.0358 2.09 97
131.0419 6.29 291
132.0375 1.58 73
132.5762 0.07 3
133.0432 4.71 218
134.0252 0.72 33
135.0172 3.36 155
135.4591 0.06 3
136.0251 1.04 48
137.0224 2.44 113
137.9840 0.54 25
139.0405 3.06 141
140.0464 0.41 19
141.0253 4.84 224
142.0201 3.68 170
143.0353 6.56 303
144.0501 2.56 118
145.0422 8.65 400
146.0473 1.45 67
146.5607 0.10 5
147.0430 4.84 224
148.0307 0.67 31
149.0359 1.58 73
149.6797 0.07 3
150.0602 0.37 17
151.0419 1.88 87
152.0381 1.96 91
153.0458 3.23 149
154.0394 1.22 56
155.0611 5.05 233
156.0672 2.99 138
157.0711 5.96 275
158.0609 1.59 73
159.0698 6.17 285
160.0689 5.13 237
161.0689 3.81 176
162.0880 0.62 29
163.0761 1.97 91
164.0711 0.44 20
165.0700 3.87 179
166.0606 1.13 52
167.0718 2.79 129
168.0853 1.26 58
169.1012 3.55 164
170.0874 1.57 73
171.1125 3.37 156
172.1093 1.30 60
173.1069 3.15 146
173.5610 0.10 5
174.0930 1.03 48
174.5749 0.06 3
175.0844 6.80 314
176.0568 0.50 23
177.0970 1.40 65
178.0662 1.89 87
179.0911 3.56 164
180.1075 1.35 62
181.0987 6.61 305
182.1012 1.66 77
183.1106 3.80 176
184.0930 1.03 48
184.4140 0.14 6
185.1099 3.21 148
186.0983 0.83 38
186.5750 0.14 6
187.0842 1.74 80
188.0753 0.75 35
188.4541 0.05 2
189.0872 1.85 85
190.0071 0.69 32
191.0865 1.52 70
192.0863 1.00 46
193.0775 1.90 88
194.0971 1.57 73
194.5129 0.12 6
195.0988 4.47 207
195.5426 0.13 6
196.0902 1.64 76
197.1055 4.66 215
198.1043 1.01 47
199.1145 2.18 101
200.1113 0.49 23
201.0793 1.07 49
202.0865 0.68 31
203.0757 1.32 61
204.0484 0.45 21
205.0884 1.25 58
206.0916 1.02 47
207.0970 2.05 95
208.1091 1.70 79
209.1077 2.80 129
209.6360 0.08 4
210.1193 1.28 59
211.1127 2.43 112
212.0801 0.64 30
213.1088 1.71 79
214.0834 0.55 25
215.0991 1.48 68
216.0966 0.39 18
216.5266 0.06 3
217.1352 0.75 35
218.1164 0.42 19
219.1309 1.14 53
220.1083 0.56 26
221.1536 5.14 238
222.1445 0.75 35
223.1452 2.03 94
223.6191 0.07 3
224.1385 0.83 38
225.1433 1.41 65
225.6443 0.04 2
226.1627 0.70 32
227.1448 1.53 71
228.1478 0.38 18
229.1496 0.88 41
230.1314 0.55 25
231.1687 0.87 40
232.1608 0.69 32
233.1800 2.09 97
234.1761 1.06 49
235.1774 1.25 58
236.1417 0.49 23
237.1882 4.23 195
238.1754 0.58 27
239.1865 1.08 50
240.1791 0.26 12
241.1832 0.70 32
242.0599 0.18 8
242.5204 0.05 2
243.1940 0.69 32
243.6879 0.03 1
244.1313 0.22 10
245.1274 1.22 56
246.1823 2.86 132
247.1918 1.79 83
247.6911 0.05 2
248.1700 0.29 13
248.7154 0.04 2
249.1691 0.76 35
250.1844 0.61 28
251.1843 0.87 40
252.1987 0.37 17
253.1771 0.46 21
254.1701 0.28 13
254.5661 0.03 1
255.1713 0.41 19
256.1174 0.17 8
257.1685 0.37 17
258.2215 0.21 10
259.1384 0.86 40
259.6398 0.03 1
260.1746 0.36 17
261.1461 0.55 25
261.6093 0.01 0
262.2439 0.22 10
263.1943 1.20 55
263.6483 0.10 5
264.1705 0.28 13
265.1882 0.94 43
266.1904 0.19 9
266.6702 0.02 1
267.1849 0.51 24
267.6664 0.09 4
268.1337 0.13 6
268.3578 0.07 3
268.8061 0.03 1
269.2179 0.19 9
270.1624 0.14 6
271.1900 0.96 44
271.5464 0.10 5
272.2068 0.59 27
273.2095 1.18 55
274.2348 0.50 23
275.2110 0.35 16
276.1732 0.16 7
277.2041 0.71 33
278.1557 0.13 6
278.4984 0.04 2
279.1904 0.35 16
280.0115 0.18 8
280.5818 0.02 1
281.2127 0.38 18
282.1736 0.09 4
283.1858 0.39 18
284.2173 0.26 12
285.2141 1.29 60
286.2160 5.89 272
287.2069 0.92 43
288.2635 0.15 7
288.5781 0.05 2
289.1832 0.42 19
290.1924 0.27 12
291.2195 0.43 20
291.5183 0.08 4
292.1686 0.10 5
292.5234 0.02 1
293.2250 0.45 21
294.1937 0.16 7
295.2219 0.30 14
296.2023 0.12 6
297.2014 0.57 26
297.6488 0.04 2
298.2194 0.99 46
299.2249 1.84 85
300.2274 0.41 19
301.2366 0.34 16
301.7949 0.03 1
302.2029 0.20 9
302.5484 0.07 3
303.2029 0.47 22
304.1808 0.12 6
305.1957 0.39 18
306.1676 0.19 9
307.1573 0.22 10
308.1682 0.18 8
309.1599 0.55 25
310.1391 0.76 35
311.1987 1.15 53
312.2088 0.89 41
313.2400 0.68 31
314.2233 0.14 6
315.1570 0.54 25
315.7347 0.02 1
316.1808 0.11 5
317.2048 0.21 10
317.6672 0.01 0
318.1906 0.17 8
319.2006 0.16 7
319.6695 0.02 1
320.1931 0.10 5
320.6557 0.02 1
321.2598 0.36 17
322.2094 0.07 3
323.2122 0.43 20
324.1878 0.36 17
324.6348 0.02 1
325.2039 0.47 22
326.2186 0.14 6
326.5145 0.07 3
327.1852 0.19 9
328.0957 0.09 4
328.4609 0.04 2
329.2171 0.23 11
330.0636 0.05 2
330.3227 0.04 2
331.2064 0.13 6
332.1289 0.08 4
332.3881 0.03 1
332.7520 0.03 1
333.1916 0.17 8
334.2062 0.03 1
334.7313 0.04 2
335.2242 0.30 14
336.2312 0.10 5
336.7533 0.01 0
337.2415 0.22 10
337.7637 0.04 2
338.2892 0.10 5
339.2274 0.12 6
339.5934 0.04 2
340.1964 0.11 5
341.2332 0.14 6
341.7312 0.04 2
342.2450 0.09 4
342.9602 0.05 2
343.2163 0.08 4
343.6095 0.02 1
344.1234 0.06 3
344.4860 0.01 0
345.2144 0.08 4
346.1363 0.05 2
347.1502 0.19 9
348.2998 0.08 4
349.2819 0.29 13
349.8334 0.03 1
350.3383 0.23 11
351.2271 0.21 10
351.7111 0.05 2
352.3049 0.35 16
353.3021 0.73 34
353.8605 0.07 3
354.1429 0.08 4
354.4416 0.05 2
355.2164 0.08 4
356.2755 0.12 6
356.7469 0.03 1
357.2491 0.06 3
357.6109 0.02 1
358.2536 0.05 2
358.6477 0.02 1
359.2502 0.17 8
359.9271 0.02 1
360.4376 0.05 2
360.8270 0.02 1
361.3214 0.13 6
362.2103 0.08 4
363.2770 0.34 16
363.5922 0.08 4
364.2986 0.86 40
365.3430 0.93 43
366.3165 0.27 12
367.3564 0.22 10
368.2589 0.02 1
369.2878 0.22 10
370.2339 0.07 3
371.3073 0.10 5
372.2614 0.07 3
373.2269 0.05 2
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375.3150 0.21 10
375.7834 0.01 0
376.4441 0.11 5
377.3020 0.22 10
377.7140 0.02 1
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379.3202 0.70 32
379.8358 0.06 3
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381.2646 0.09 4
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384.0893 0.02 1
384.3705 0.04 2
385.2818 0.07 3
386.0494 0.05 2
386.3533 0.09 4
386.6377 0.02 1
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389.7465 0.04 2
390.3027 0.52 24
391.2973 0.37 17
392.2548 0.07 3
392.7303 0.03 1
393.2495 0.18 8
393.5909 0.04 2
394.3221 0.15 7
395.3463 0.43 20
396.3253 1.33 61
397.2203 0.03 1
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400.6247 0.02 1
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410.3212 0.01 0
410.8837 0.01 0
411.4592 0.03 1
412.2391 0.03 1
412.4288 0.02 1
412.7774 0.01 0
413.1260 0.05 2
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415.2603 0.16 7
415.9870 0.02 1
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416.4882 0.04 2
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417.3429 0.16 7
418.3784 0.49 23
418.7300 0.05 2
419.3831 1.18 55
420.3669 0.23 11
420.7640 0.02 1
421.4156 0.01 0
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494.0599 0.01 0
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497.3739 0.40 18
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518.6548 0.25 12
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528.5776 0.04 2
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531.4260 0.25 12
532.4930 0.51 24
533.4741 0.09 4
534.2034 0.07 3
536.4111 6.53 302
537.3680 0.18 8
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539.5630 0.03 1
540.3284 0.03 1
540.6307 0.04 2
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543.4177 0.13 6
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//