MassBank Record: MSBNK-Kyoto_Univ-CA000035
ACCESSION: MSBNK-Kyoto_Univ-CA000035
RECORD_TITLE: Cyclocrassostreaxanthin A; 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] CA000035.jpg
CH$NAME: Cyclocrassostreaxanthin A
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H56O5
CH$EXACT_MASS: 616.41277
CH$SMILES: C(C(C(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(C(C)(O)2)(C(C)(C)3)OC(C3)C2)C)C)=O)C(O1)(C)C(CC(CC(C)=O)1)C
CH$IUPAC: InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-35(45-40)26-39(40,10)43)15-11-12-16-29(2)19-14-20-31(4)36(42)27-38(9)32(5)23-34(44-38)24-33(6)41/h11-22,32,34-35,43H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t32-,34-,35+,38+,39-,40-/m1/s1
CH$LINK: CAS
256505-51-8
CH$LINK: INCHIKEY
YCHOPPKXFCUQHM-YTVYXYHESA-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$FOCUSED_ION: BASE_PEAK 155.1009
MS$FOCUSED_ION: PRECURSOR_M/Z 616.41
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=155.1009). set 999 for peak(m/z=616.4394,rel=1325).
PK$SPLASH: splash10-066r-2910004000-0e4f6cc8afdd744e51cb
PK$NUM_PEAK: 613
PK$PEAK: m/z int. rel.int.
14.0148 0.01 0
15.0259 0.09 1
22.9880 0.02 0
24.9374 0.01 0
26.0102 0.04 1
27.0212 0.36 5
28.0227 0.05 1
29.0327 0.23 3
31.0142 0.02 0
36.9965 0.03 0
38.0139 0.07 1
39.0256 0.79 10
40.0363 0.12 2
41.0411 1.82 24
42.0393 0.21 3
43.0207 27.41 363
44.0252 0.13 2
45.0281 0.11 1
45.2289 0.01 0
48.1545 0.01 0
49.0111 0.01 0
50.0152 0.17 2
51.0243 0.43 6
52.0300 0.20 3
53.0403 0.99 13
54.0408 0.12 2
55.0504 2.88 38
56.0449 0.15 2
57.0554 0.33 4
58.0430 0.17 2
59.0514 0.18 2
60.0411 0.02 0
61.0318 0.09 1
62.0257 0.11 1
63.0341 0.34 5
64.0267 0.09 1
65.0438 0.68 9
66.0525 0.24 3
67.0576 1.11 15
68.0694 0.21 3
69.0581 2.68 36
70.0557 0.38 5
71.0545 0.84 11
72.0685 0.07 1
73.0406 0.02 0
74.0238 0.10 1
75.0496 0.14 2
76.0302 0.09 1
77.0417 1.75 23
78.0511 0.44 6
79.0571 1.61 21
80.0622 0.31 4
81.0663 1.50 20
82.0533 0.37 5
83.0793 2.76 37
84.0841 0.12 2
85.0512 0.41 5
86.0289 0.05 1
87.0445 0.33 4
87.5831 0.01 0
88.0464 0.02 0
89.0495 0.22 3
90.0525 0.12 2
91.0647 3.75 50
92.0753 0.46 6
93.0843 2.06 27
94.0790 0.33 4
95.0899 4.14 55
96.0748 1.11 15
97.0809 4.91 65
98.0615 0.25 3
99.0692 0.14 2
99.4887 0.01 0
100.0581 0.06 1
101.0602 0.11 1
102.0629 0.21 3
103.0691 0.71 9
104.0716 0.38 5
105.0873 3.87 51
106.0880 0.49 6
107.0935 1.77 23
108.0781 0.44 6
109.0946 1.78 24
110.0777 0.13 2
111.0924 1.72 23
112.0945 0.20 3
113.1070 45.39 601
114.1011 0.50 7
115.0597 2.12 28
116.0656 0.76 10
117.0717 1.99 26
118.0736 0.45 6
119.0829 3.81 50
120.0793 0.62 8
121.0815 2.00 26
122.0707 0.45 6
123.0773 1.12 15
124.0679 0.09 1
125.0817 0.86 11
126.0722 0.22 3
127.0553 0.83 11
128.0485 2.45 32
129.0533 2.54 34
130.0681 1.00 13
131.0652 2.45 32
132.0695 0.85 11
132.5024 0.04 1
133.0780 1.99 26
134.0657 0.34 5
134.5217 0.02 0
135.0708 1.64 22
136.0638 0.46 6
137.0787 0.85 11
138.0520 0.08 1
139.0759 1.36 18
140.0699 0.14 2
141.0442 1.95 26
142.0552 1.74 23
143.0658 3.12 41
144.0672 1.21 16
145.0755 3.97 53
146.0626 0.66 9
147.0716 2.21 29
148.0712 0.36 5
149.0719 0.69 9
150.0825 0.19 3
151.0566 0.37 5
152.0512 0.84 11
153.0798 1.82 24
154.0764 0.70 9
155.1009 75.40 999
156.0888 2.15 28
157.0987 2.90 38
158.0884 0.82 11
159.0941 2.72 36
160.0946 1.75 23
161.1051 1.45 19
162.1059 0.20 3
163.1182 0.60 8
164.1040 0.16 2
165.0800 1.67 22
166.0993 0.61 8
167.0998 1.18 16
168.1178 0.58 8
169.1168 1.80 24
170.1272 0.75 10
171.1309 1.79 24
172.1213 0.70 9
173.1323 1.43 19
174.1335 0.30 4
175.1430 0.51 7
175.6175 0.02 0
176.1044 0.18 2
177.1154 0.25 3
178.1026 0.86 11
179.1089 1.46 19
180.1083 0.58 8
181.1237 2.48 33
182.1183 0.64 8
183.1244 1.61 21
184.1173 0.58 8
185.1185 1.42 19
186.1297 0.37 5
187.1169 0.73 10
188.0955 0.17 2
189.1009 0.56 7
190.0776 0.20 3
191.0951 0.73 10
192.0962 0.51 7
193.1025 1.05 14
194.1049 0.60 8
195.1094 1.99 26
196.1176 0.62 8
197.1202 1.74 23
198.1203 0.49 6
199.1101 0.97 13
200.1082 0.33 4
201.1364 0.47 6
202.0767 0.37 5
203.1013 0.64 8
203.6014 0.02 0
204.1016 0.25 3
205.0932 0.63 8
206.1117 0.48 6
207.1044 1.01 13
208.1193 0.90 12
209.1192 1.40 19
209.6007 0.08 1
210.1165 0.39 5
211.1206 1.04 14
212.1205 0.28 4
213.1193 0.67 9
214.1327 0.15 2
215.1122 0.57 8
216.1141 0.24 3
217.1196 0.41 5
218.1114 0.19 3
219.1335 0.60 8
220.1357 0.36 5
221.1588 2.65 35
222.1306 0.41 5
223.1405 1.07 14
223.6158 0.18 2
224.1367 0.33 4
225.1475 0.62 8
226.1493 0.22 3
227.1672 0.36 5
228.1684 0.17 2
229.1589 0.39 5
230.1562 0.17 2
230.6833 0.14 2
231.1492 0.38 5
232.1599 0.31 4
233.1788 0.95 13
234.1825 0.48 6
235.1791 0.68 9
236.1766 0.18 2
237.1698 0.53 7
238.1634 0.23 3
239.1495 0.44 6
240.1770 0.13 2
241.1796 0.20 3
242.1211 0.08 1
243.1671 0.21 3
243.5790 0.03 0
244.1757 0.15 2
245.1688 0.50 7
246.1923 1.04 14
246.6378 0.04 1
247.1861 0.83 11
248.1740 0.24 3
249.1907 0.58 8
250.2157 0.16 2
251.2015 0.43 6
252.1924 0.15 2
253.1978 0.16 2
254.2132 0.05 1
255.1750 0.16 2
256.1942 0.07 1
257.1947 0.17 2
258.1813 0.20 3
259.1888 0.35 5
260.2094 0.20 3
261.2048 0.38 5
262.2080 0.17 2
263.1973 0.46 6
264.2233 0.18 2
265.2195 0.29 4
266.2224 0.07 1
267.1985 0.12 2
268.1877 0.05 1
269.2010 0.13 2
270.1988 0.05 1
271.2096 0.37 5
272.2286 0.24 3
273.2352 0.42 6
274.2437 0.27 4
275.2318 0.27 4
276.2408 0.12 2
277.2167 0.32 4
278.2279 0.12 2
279.2267 0.19 3
279.7708 0.10 1
280.2314 0.05 1
281.2686 0.12 2
282.2248 0.06 1
283.2339 0.12 2
284.2513 0.17 2
285.2434 0.61 8
286.2597 1.70 23
287.2475 0.56 7
288.2452 0.08 1
289.2320 0.20 3
290.2397 0.10 1
290.5992 0.01 0
291.2414 0.30 4
292.2721 0.14 2
293.2806 0.17 2
294.2415 0.07 1
295.2361 0.07 1
296.2550 0.10 1
297.2651 0.32 4
298.2574 0.67 9
299.2691 0.90 12
300.2650 0.21 3
301.2292 0.10 1
302.2240 0.06 1
303.2399 0.15 2
304.2175 0.07 1
304.5936 0.01 0
305.2498 0.19 3
306.2264 0.06 1
307.2159 0.07 1
308.3659 0.04 1
309.2357 0.15 2
310.2388 0.17 2
311.2516 0.69 9
312.2519 0.35 5
313.2621 0.44 6
314.3109 0.03 0
315.2316 0.06 1
316.2151 0.06 1
317.2453 0.11 1
318.2710 0.07 1
319.2711 0.14 2
320.2314 0.08 1
321.2352 0.09 1
322.2215 0.07 1
323.2305 0.15 2
324.2414 0.27 4
325.2444 0.18 2
325.7106 0.01 0
326.2733 0.08 1
327.2349 0.12 2
328.2642 0.02 0
329.2616 0.08 1
330.2543 0.03 0
331.2520 0.09 1
332.2596 0.04 1
333.2336 0.11 1
334.2786 0.08 1
335.2498 0.09 1
335.6218 0.01 0
336.2259 0.06 1
337.2763 0.11 1
338.2786 0.09 1
339.2633 0.10 1
340.2563 0.04 1
341.2494 0.04 1
341.7406 0.01 0
342.2845 0.03 0
342.6804 0.01 0
343.2953 0.06 1
344.3046 0.02 0
345.2675 0.07 1
346.2385 0.04 1
347.2596 0.10 1
348.2697 0.06 1
349.2606 0.21 3
350.2790 0.10 1
351.2880 0.19 3
352.2922 0.14 2
353.2644 0.10 1
354.2287 0.03 0
355.2528 0.06 1
356.1803 0.02 0
357.2322 0.03 0
358.1891 0.02 0
359.2639 0.06 1
360.3033 0.04 1
361.2913 0.09 1
362.2827 0.12 2
363.2888 0.24 3
364.2837 0.71 9
365.3078 0.41 5
366.2949 0.08 1
367.2483 0.04 1
367.6410 0.01 0
368.2890 0.02 0
369.3089 0.07 1
369.8001 0.02 0
370.3365 0.02 0
371.2526 0.04 1
372.2706 0.02 0
373.2953 0.07 1
374.2765 0.04 1
374.8018 0.02 0
375.3160 0.12 2
376.3282 0.19 3
377.3130 0.35 5
378.3093 0.18 2
379.3219 0.15 2
380.3169 0.03 0
381.2861 0.05 1
382.3023 0.09 1
383.3625 0.03 0
384.3996 0.01 0
385.3340 0.05 1
386.3816 0.04 1
387.3567 0.05 1
388.3431 0.09 1
389.3136 0.21 3
390.3197 0.89 12
391.3276 0.35 5
392.3680 0.05 1
393.2806 0.03 0
394.2339 0.01 0
395.3151 0.06 1
396.3237 0.12 2
397.2789 0.02 0
398.4026 0.01 0
398.9565 0.01 0
399.3193 0.01 0
399.8003 0.01 0
400.3834 0.02 0
401.2921 0.05 1
402.2301 0.04 1
403.3383 0.17 2
404.3285 0.11 1
405.3284 0.08 1
406.3479 0.01 0
407.3853 0.02 0
408.3532 0.02 0
409.2142 0.02 0
409.5433 0.01 0
410.4190 0.02 0
411.2997 0.02 0
411.6289 0.01 0
412.1349 0.01 0
413.3062 0.03 0
414.5229 0.01 0
415.3374 0.03 0
416.2899 0.03 0
417.3477 0.21 3
418.3661 0.39 5
419.3701 1.02 14
420.3192 0.06 1
420.7775 0.02 0
421.3023 0.02 0
421.8141 0.01 0
422.3163 0.02 0
423.3451 0.01 0
424.3480 0.03 0
425.4126 0.01 0
426.2537 0.02 0
426.9765 0.01 0
427.4336 0.03 0
428.3721 0.02 0
429.3739 0.05 1
430.3548 0.05 1
431.3276 0.18 2
432.3882 0.09 1
433.3742 0.22 3
434.3652 0.04 1
435.3245 0.04 1
436.3276 0.02 0
436.7975 0.01 0
437.2270 0.01 0
438.3502 0.01 0
439.3227 0.01 0
440.0587 0.01 0
440.4915 0.01 0
441.3734 0.01 0
442.3365 0.02 0
443.3241 0.08 1
444.3409 0.13 2
445.3286 0.23 3
446.3472 0.77 10
447.3481 0.57 8
448.3490 0.33 4
449.3858 0.04 1
449.6957 0.01 0
450.3772 0.01 0
451.3152 0.02 0
453.3667 0.02 0
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462.3674 0.31 4
463.3356 0.05 1
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475.3498 0.05 1
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505.3076 0.05 1
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507.7808 0.03 0
508.3804 0.05 1
509.3832 0.08 1
510.3975 0.67 9
511.4361 0.02 0
511.7726 0.01 0
512.4927 0.01 0
513.3414 0.02 0
514.4193 0.04 1
515.4323 0.06 1
516.4485 0.32 4
517.4209 0.12 2
518.2487 0.06 1
520.0540 0.06 1
520.8948 0.04 1
522.4271 0.15 2
523.3983 0.07 1
524.4346 0.69 9
526.1251 0.01 0
527.1695 0.01 0
527.7310 0.01 0
528.5506 0.02 0
529.4579 0.03 0
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531.4350 0.03 0
531.8003 0.01 0
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537.4408 0.15 2
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573.4840 1.95 26
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580.3084 0.02 0
581.4786 0.02 0
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583.2940 0.04 1
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585.4429 0.02 0
586.4930 0.04 1
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588.4943 0.06 1
588.8796 0.04 1
589.7966 0.04 1
591.1917 0.05 1
592.7202 0.06 1
594.6960 0.08 1
598.4921 2.23 30
599.4716 0.19 3
600.4722 0.27 4
601.4875 1.33 18
616.4394 99.97 999
621.9836 0.27 4
623.2879 0.15 2
//
