MassBank Record: MSBNK-Kyoto_Univ-CA000051
ACCESSION: MSBNK-Kyoto_Univ-CA000051
RECORD_TITLE: Cyclodiadinoxanthin; FAB-EBEB; MS2; m/z: 582.41; [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] CA000051.jpg
CH$NAME: Cyclodiadinoxanthin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H54O3
CH$EXACT_MASS: 582.40730
CH$SMILES: CC(C)(C=1C#CC(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(C(C)(O)2)(C(C)(C)3)OC(C3)C2)C)C)CC(CC(C)1)O
CH$IUPAC: InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1
CH$LINK: INCHIKEY
QOCBLJWPUILPNE-DGDOQUKGSA-N
AC$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 43.0085
MS$FOCUSED_ION: PRECURSOR_M/Z 582.41
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=43.0085). set 999 for peak(m/z=582.4470,rel=1650).
PK$SPLASH: splash10-00lu-3941010000-e3d3fb35e9eaf319239c
PK$NUM_PEAK: 583
PK$PEAK: m/z int. rel.int.
11.9699 0.01 0
13.0104 0.03 0
14.0132 0.06 1
15.0222 0.33 5
19.0183 0.01 0
20.2129 0.01 0
22.9885 0.05 1
25.0082 0.03 0
26.0096 0.32 5
27.0125 2.44 40
28.0179 0.27 4
28.5487 0.01 0
29.0242 2.72 45
30.0090 0.04 1
31.0076 0.27 4
35.9821 0.01 0
37.0009 0.28 5
37.2834 0.02 0
38.0005 0.77 13
38.3399 0.01 0
38.5180 0.01 0
39.0121 6.13 101
40.0141 0.79 13
41.0274 15.95 263
41.4431 0.01 0
41.6235 0.01 0
42.0236 0.87 14
42.3863 0.01 0
43.0085 60.53 999
44.0052 0.33 5
45.0224 0.52 9
45.6633 0.02 0
46.0627 0.01 0
46.9545 0.01 0
47.9350 0.01 0
48.3690 0.01 0
48.9941 0.11 2
50.0021 1.91 32
51.0151 4.23 70
51.5414 0.01 0
52.0201 1.46 24
52.4683 0.01 0
53.0295 8.39 138
53.4247 0.03 0
54.0374 0.46 8
54.5107 0.01 0
55.0388 29.97 495
55.4824 0.03 0
56.0490 1.03 17
57.0584 6.65 110
58.0413 0.94 16
58.3644 0.02 0
59.0459 1.89 31
59.9820 0.03 0
60.2713 0.01 0
60.5781 0.01 0
61.0262 0.41 7
62.0116 1.44 24
63.0190 4.10 68
64.0319 0.90 15
65.0329 6.74 111
66.0379 1.33 22
67.0457 10.89 180
67.5365 0.01 0
68.0573 1.37 23
69.0500 20.15 333
70.0336 2.62 43
70.3915 0.03 0
71.0386 7.98 132
72.0394 0.09 1
72.5929 0.05 1
73.0257 0.18 3
74.0075 1.35 22
75.0209 2.29 38
76.0246 1.26 21
77.0302 19.86 328
78.0377 3.75 62
79.0416 16.94 280
80.0472 2.47 41
81.0558 17.41 287
82.0395 1.86 31
83.0695 27.56 455
84.0534 0.60 10
85.0519 8.68 143
86.0210 0.81 13
87.0245 2.90 48
87.5199 0.02 0
88.0346 0.58 10
89.0391 3.15 52
90.0650 1.03 17
91.0502 39.66 655
92.0606 3.66 60
93.0679 21.42 354
94.0653 1.23 20
95.0657 19.94 329
96.0559 1.69 28
97.0673 9.16 151
98.0316 1.95 32
98.5514 0.03 0
99.0567 1.10 18
100.0359 0.22 4
101.0335 1.27 21
102.0537 2.81 46
103.0579 8.30 137
104.0627 3.47 57
105.0693 44.65 737
106.0736 3.69 61
107.0839 18.56 306
108.0692 2.78 46
109.0795 13.63 225
110.0414 0.59 10
111.0761 6.50 107
112.0817 0.33 5
113.0862 7.75 128
114.0390 0.98 16
115.0424 25.35 418
116.0530 8.65 143
117.0538 19.99 330
118.0591 4.00 66
119.0658 38.91 642
120.0626 3.93 65
121.0694 18.21 301
122.0548 2.13 35
123.0616 8.50 140
124.0512 0.69 11
125.0621 7.74 128
126.0472 2.34 39
127.0408 10.82 179
128.0356 30.39 502
129.0403 31.64 522
130.0492 11.85 196
131.0550 27.01 446
132.0649 6.55 108
133.0602 20.44 337
134.0581 2.24 37
135.0571 7.80 129
136.0430 1.69 28
137.0565 3.10 51
138.0277 0.69 11
139.0682 17.01 281
140.0401 2.11 35
141.0378 25.58 422
142.0496 22.66 374
143.0552 36.08 595
144.0662 11.21 185
145.0695 34.51 570
146.0710 4.03 67
147.0792 13.94 230
148.0636 1.24 20
149.0840 3.91 65
150.0644 1.74 29
151.0604 5.46 90
152.0588 13.61 225
153.0625 18.18 300
154.0715 7.55 125
155.0830 31.09 513
156.0879 16.02 264
157.0953 34.29 566
158.0990 7.88 130
159.0992 20.74 342
160.0914 23.77 392
161.1081 6.58 109
162.0944 1.26 21
163.1009 4.51 74
164.1127 2.63 43
165.0866 30.50 503
166.0999 10.21 169
167.1051 20.98 346
168.1230 8.69 143
169.1244 26.73 441
170.1302 9.07 150
171.1323 19.90 328
172.1233 4.14 68
173.1388 12.37 204
174.1177 1.93 32
175.1197 3.89 64
176.0955 3.49 58
177.1139 3.79 63
178.0955 16.58 274
179.1047 27.98 462
180.1072 10.46 173
181.1178 40.04 661
182.1230 10.06 166
183.1184 22.15 366
184.1250 5.43 90
185.1216 11.41 188
186.1219 2.41 40
187.1228 5.14 85
188.0927 1.76 29
189.0933 11.97 198
190.0961 4.77 79
191.1039 17.23 284
192.0987 11.65 192
193.1047 24.05 397
194.1128 11.65 192
195.1184 26.65 440
196.1231 6.82 113
197.1284 21.22 350
198.1266 3.36 55
199.1314 6.68 110
200.1080 2.00 33
201.1124 4.18 69
202.0839 10.47 173
203.0969 12.42 205
204.1044 5.75 95
205.1139 14.27 236
206.1163 10.60 175
207.1268 22.46 371
208.1364 11.44 189
209.1403 17.89 295
210.1340 3.71 61
211.1435 9.19 152
212.1550 1.99 33
213.1334 5.37 89
214.1336 1.83 30
215.1251 12.82 212
216.1293 6.36 105
217.1431 13.67 226
218.1558 5.65 93
219.1522 14.70 243
220.1643 7.11 117
221.1769 29.62 489
222.1868 5.32 88
223.1896 10.96 181
224.1697 2.43 40
225.1886 4.74 78
226.1542 4.24 70
227.1662 5.03 83
228.1572 4.36 72
229.1670 11.54 190
230.1696 5.12 85
231.1796 12.43 205
232.1818 6.68 110
233.1920 18.37 303
234.2073 6.24 103
235.1983 11.14 184
236.1990 2.57 42
237.1939 6.02 99
238.1968 1.50 25
239.1694 6.35 105
240.1730 1.97 33
241.1571 5.78 95
242.1769 3.61 60
243.1770 9.78 161
244.1914 5.50 91
245.1861 12.88 213
246.2058 12.70 210
247.2042 15.52 256
248.1891 3.22 53
249.2083 6.94 115
250.1723 1.68 28
251.2092 3.77 62
252.1722 3.31 55
253.1757 5.80 96
254.1811 2.77 46
255.1807 7.13 118
256.2022 4.05 67
257.2015 8.89 147
258.1947 4.53 75
259.2053 10.35 171
260.2007 3.93 65
261.2181 8.22 136
262.2126 1.57 26
263.1593 5.00 83
264.2101 1.52 25
265.1900 4.45 73
266.1872 2.42 40
267.2002 6.38 105
268.2010 2.40 40
269.2053 7.06 117
270.2036 3.69 61
271.2069 9.36 154
272.2104 2.98 49
273.2190 8.37 138
274.2246 2.68 44
275.2342 4.50 74
276.1754 1.88 31
277.2178 3.40 56
278.1968 1.35 22
279.2071 3.24 53
280.2083 1.71 28
281.2317 6.61 109
282.2086 2.83 47
283.2215 6.50 107
284.2097 2.79 46
285.2232 7.78 128
286.2353 34.59 571
287.2384 5.20 86
288.2463 1.31 22
289.2234 2.99 49
290.1648 0.72 12
291.1995 2.21 36
292.2461 1.09 18
293.2213 3.38 56
294.2029 2.09 34
295.2316 5.09 84
296.2168 2.39 39
297.2163 5.02 83
298.2348 3.18 52
299.2285 12.41 205
300.2224 1.63 27
301.2400 2.94 49
302.2188 0.88 15
302.5341 0.21 3
303.2212 1.91 32
304.2160 0.63 10
305.2094 1.92 32
306.1797 1.10 18
307.2188 3.25 54
308.2270 1.48 24
309.2104 2.98 49
310.2064 1.51 25
311.2199 6.43 106
312.2383 6.49 107
313.2224 3.20 53
314.2225 0.99 16
315.2133 1.90 31
316.2309 0.69 11
317.2299 2.05 34
318.2167 0.90 15
319.2396 2.03 34
320.2126 1.05 17
321.2531 3.34 55
322.2485 1.05 17
323.2267 2.02 33
323.6845 0.22 4
324.2397 1.08 18
325.2622 3.71 61
326.2253 0.91 15
327.2357 1.98 33
327.7597 0.12 2
328.2744 0.48 8
329.2585 1.38 23
330.2616 0.62 10
331.2522 1.62 27
332.2651 0.69 11
333.2624 3.13 52
334.2725 1.60 26
335.2706 3.07 51
336.2890 1.83 30
337.2840 1.91 32
338.2682 0.72 12
338.6434 0.17 3
339.2934 1.54 25
340.2592 0.59 10
341.2863 1.58 26
342.3057 0.48 8
343.3002 1.47 24
344.3042 0.58 10
345.2802 2.27 37
346.3097 1.40 23
347.2985 3.60 59
348.3064 1.04 17
349.2939 1.85 31
350.3194 0.87 14
351.3136 1.97 33
352.3315 1.55 26
353.3103 1.48 24
354.3112 0.38 6
355.2965 1.15 19
356.3072 0.36 6
357.3149 1.07 18
358.3384 0.57 9
359.3181 2.23 37
360.3404 1.67 28
361.3471 6.43 106
362.3556 16.91 279
363.3176 1.10 18
364.3269 0.78 13
365.3269 2.69 44
365.8568 0.11 2
366.3286 0.44 7
367.2865 0.93 15
368.4112 0.37 6
368.7935 0.07 1
369.3331 0.62 10
370.3181 0.66 11
371.3425 1.42 23
372.3404 0.57 9
373.3415 1.64 27
374.3396 1.45 24
375.3363 0.83 14
376.3282 0.51 8
376.7609 0.14 2
377.3258 1.01 17
378.3314 0.92 15
379.3230 0.53 9
381.1034 0.90 15
382.3111 0.42 7
383.3347 1.69 28
383.7835 0.09 1
384.3363 0.65 11
385.3334 1.23 20
386.2912 0.55 9
387.3043 0.46 8
387.8164 0.04 1
388.3789 0.20 3
388.6106 0.09 1
389.3213 0.69 11
390.3159 0.39 6
391.3452 0.84 14
392.3069 0.41 7
393.3569 0.47 8
394.2904 0.23 4
395.3092 0.71 12
396.3170 0.59 10
397.3471 1.20 20
398.3079 0.42 7
399.3224 3.12 51
400.3575 1.60 26
401.3549 2.83 47
402.3462 0.41 7
402.8560 0.07 1
403.3501 0.62 10
404.3163 0.29 5
405.2999 0.41 7
406.3452 0.18 3
407.2896 0.28 5
407.8439 0.14 2
408.4012 0.20 3
409.3478 0.63 10
410.3938 0.44 7
410.7346 0.16 3
411.3895 0.83 14
412.4152 0.53 9
413.3716 3.31 55
414.3755 7.03 116
415.3842 2.28 38
416.3535 0.36 6
417.3435 0.30 5
418.3809 0.43 7
419.4027 0.48 8
420.3977 0.29 5
421.3565 0.72 12
422.3959 0.22 4
423.3280 0.69 11
424.3566 0.50 8
425.3865 0.59 10
426.3681 1.25 21
427.3908 2.18 36
428.3679 1.14 19
429.3498 0.84 14
430.2655 0.11 2
431.3881 0.42 7
432.3481 0.11 2
433.3477 0.26 4
434.2875 0.26 4
435.3741 0.51 8
436.3914 2.01 33
437.3820 0.45 7
438.3821 0.47 8
439.3712 1.87 31
440.4126 0.85 14
441.3624 0.96 16
442.4245 0.35 6
443.3587 0.58 10
443.7934 0.09 1
444.4210 0.37 6
445.3600 0.23 4
445.7680 0.10 2
446.3008 0.12 2
447.3381 0.58 10
447.9753 0.11 2
448.3881 0.34 6
449.4287 0.42 7
450.4615 0.25 4
451.4343 0.40 7
452.3961 0.33 5
453.4134 0.52 9
454.4481 0.70 12
455.4196 1.65 27
456.4182 4.36 72
457.4737 0.31 5
458.9409 0.32 5
460.3022 0.27 4
461.4200 0.63 10
462.4306 1.09 18
463.4240 0.37 6
464.2531 0.17 3
465.3902 0.42 7
466.5164 0.30 5
467.3963 0.73 12
468.3869 0.47 8
469.4375 0.68 11
470.3650 0.41 7
473.0151 1.57 26
474.3980 0.52 9
475.4507 1.38 23
476.4403 0.42 7
477.4347 0.48 8
478.5746 0.18 3
479.4379 0.41 7
480.3945 0.49 8
481.4208 1.22 20
482.4535 1.34 22
483.4024 1.11 18
487.2827 2.28 38
488.4372 6.88 114
489.4279 0.82 14
490.4314 3.19 53
491.0034 0.18 3
491.4412 0.29 5
491.7399 0.16 3
492.5096 0.17 3
493.3426 0.37 6
493.9243 0.08 1
494.4775 0.27 4
495.4291 0.56 9
496.4520 0.51 8
497.4844 0.84 14
498.4457 2.14 35
499.4435 0.26 4
500.4191 0.47 8
501.4486 1.30 21
502.4434 16.51 272
503.4446 0.43 7
503.9887 0.11 2
504.4854 0.08 1
505.2747 0.15 2
506.6226 0.18 3
507.4183 0.47 8
508.4515 2.03 34
509.4404 0.72 12
510.4468 0.78 13
511.3709 0.40 7
512.8221 0.25 4
513.5929 0.25 4
514.4428 0.19 3
515.0214 0.17 3
515.4606 0.18 3
516.0989 0.09 1
516.5193 0.08 1
517.2272 0.11 2
518.2243 0.08 1
518.5798 0.09 1
519.0444 0.10 2
519.3810 0.15 2
519.6577 0.06 1
520.0938 0.05 1
521.4531 0.37 6
522.5042 0.31 5
523.4669 1.41 23
524.4612 2.03 34
525.4318 1.38 23
526.4579 0.53 9
526.8073 0.15 2
527.4224 0.36 6
528.4327 1.12 18
528.8755 0.06 1
529.1949 0.06 1
529.7595 0.08 1
530.1943 0.06 1
531.4373 0.15 2
532.1617 0.05 1
532.5128 0.05 1
533.2988 0.13 2
534.6813 0.11 2
535.7917 0.10 2
536.4039 0.15 2
537.5034 0.41 7
538.4622 1.69 28
539.4747 3.84 63
540.4589 0.55 9
541.4114 0.46 8
542.2866 0.18 3
543.3246 0.27 4
544.2236 0.32 5
546.5486 0.31 5
549.3013 2.15 35
550.3715 0.18 3
551.4449 0.59 10
552.4550 0.52 9
553.4699 0.55 9
554.5482 0.52 9
555.3812 0.29 5
564.5073 15.20 251
565.5888 2.86 47
567.5168 40.87 675
568.6144 1.53 25
582.4470 99.97 999
587.2950 2.64 44
588.3797 0.99 16
590.1546 0.51 8
//
