MassBank Record: MSBNK-Kyoto_Univ-CA000053
ACCESSION: MSBNK-Kyoto_Univ-CA000053
RECORD_TITLE: Dinochrome A; FAB-EBEB; MS2; m/z: 642.43; [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, Miyuki Tsushima and Hoyoku Nishino, Isolation and Characterization of Dinochrome A and B, Anti-carcinogenic Active Carotenoids from the Fresh Water Red Tide Peridinium bipes, Chem. Pharm. Bull. 50, 1630-1633 (2002).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000053.jpg
CH$NAME: Dinochrome A
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C42H58O5
CH$EXACT_MASS: 642.42842
CH$SMILES: C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\[C@H]1C=C2[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O
CH$IUPAC: InChI=1S/C42H58O5/c1-29(18-14-19-31(3)22-23-37-40(8,9)27-35(46-33(5)43)28-41(37,10)45)16-12-13-17-30(2)20-15-21-32(4)36-24-38-39(6,7)25-34(44)26-42(38,11)47-36/h12-22,24,34-36,44-45H,25-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,36+,41+,42+/m0/s1
CH$LINK: INCHIKEY
KXMXJSVCINTGDB-USNMBHGSSA-N
CH$LINK: PUBCHEM
CID:10032103
CH$LINK: CAS
74709-52-7
CH$LINK: NIKKAJI
J1.730.407K
AC$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 624.5381
MS$FOCUSED_ION: PRECURSOR_M/Z 642.43
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=624.5381). set 999 for peak(m/z=642.3273,rel=1528).
PK$SPLASH: splash10-0006-2931012000-9f0a4a9a68c1f248aad7
PK$NUM_PEAK: 617
PK$PEAK: m/z int. rel.int.
1.0776 0.01 0
10.9983 0.01 0
11.7953 0.01 0
11.9854 0.01 0
12.9994 0.02 0
14.0020 0.06 1
14.6807 0.02 0
15.0155 0.27 4
15.5189 0.01 0
18.7638 0.01 0
24.0770 0.01 0
24.9713 0.01 0
26.0023 0.20 3
26.5854 0.01 0
27.0066 1.51 23
28.0083 0.17 3
29.0154 1.35 21
30.0245 0.02 0
30.9961 0.22 3
31.9010 0.01 0
34.1261 0.01 0
35.9814 0.01 0
36.9842 0.16 2
37.4881 0.01 0
37.9921 0.42 6
39.0002 3.88 59
40.0001 0.45 7
41.0166 6.87 105
41.9984 0.27 4
42.9960 41.76 638
44.0061 0.26 4
45.0036 0.40 6
45.6631 0.01 0
47.0117 0.01 0
48.9658 0.08 1
49.1623 0.03 0
49.4300 0.01 0
49.9840 1.10 17
50.9964 2.72 42
52.0076 0.98 15
53.0110 4.18 64
54.0039 0.24 4
55.0238 8.95 137
55.6633 0.03 0
56.0303 0.25 4
57.0447 6.20 95
58.0220 0.12 2
59.0274 1.50 23
60.0260 0.03 0
60.4739 0.01 0
60.9930 0.35 5
61.9905 0.69 11
63.0035 2.29 35
64.0058 0.59 9
65.0178 3.78 58
65.4922 0.02 0
66.0168 0.92 14
67.0253 5.78 88
68.0219 0.32 5
69.0264 6.97 107
70.0173 0.13 2
71.0159 1.63 25
71.9911 0.05 1
73.0011 0.09 1
73.4247 0.02 0
73.9969 0.68 10
75.0278 1.02 16
76.0071 0.73 11
77.0090 12.06 184
78.0127 2.58 39
79.0225 10.14 155
80.0103 1.63 25
81.0334 8.98 137
82.0146 0.45 7
83.0240 5.16 79
84.0208 0.20 3
84.4877 0.03 0
85.0262 5.94 91
85.9959 0.40 6
87.0053 2.05 31
88.0017 0.29 4
89.0093 1.56 24
89.3132 0.18 3
90.0296 0.59 9
91.0237 25.48 390
92.0347 2.61 40
93.0453 16.03 245
94.0454 1.15 18
95.0448 14.77 226
96.0379 1.11 17
96.5467 0.03 0
97.0457 2.02 31
98.0235 0.34 5
99.0312 0.40 6
99.4053 0.01 0
99.9927 0.15 2
101.0282 0.72 11
102.0262 1.65 25
103.0366 5.18 79
104.0372 2.25 34
105.0457 31.19 477
106.0487 3.28 50
107.0582 14.58 223
108.0442 1.63 25
109.0545 9.32 142
110.0523 0.65 10
110.4891 0.03 0
111.0417 1.74 27
111.6143 0.02 0
112.0314 0.10 2
113.0378 0.78 12
114.0505 0.75 11
115.0287 16.16 247
116.0357 5.27 81
117.0323 13.87 212
118.0350 2.63 40
119.0424 29.23 447
120.0361 3.23 49
121.0452 15.47 237
122.0252 2.74 42
123.0358 9.13 140
124.0233 0.99 15
125.0200 14.30 219
126.0073 1.29 20
127.0145 6.68 102
128.0139 18.49 283
129.0147 20.24 309
130.0245 7.92 121
131.0249 18.74 287
132.0282 4.04 62
133.0343 16.52 253
134.0278 2.18 33
135.0225 11.75 180
136.0216 5.15 79
137.0188 5.45 83
138.0094 0.44 7
138.9997 3.73 57
140.0243 1.01 15
141.0066 15.98 244
142.0166 15.13 231
143.0231 24.93 381
144.0276 7.74 118
145.0348 24.44 374
146.0336 3.70 57
147.0336 13.00 199
148.0204 1.90 29
149.0335 12.35 189
150.0287 1.86 28
151.0123 16.07 246
152.0159 9.55 146
153.0158 10.63 163
154.0356 5.09 78
155.0406 17.98 275
156.0482 12.63 193
157.0552 27.43 419
158.0584 5.97 91
159.0577 16.60 254
160.0579 2.37 36
161.0623 7.33 112
162.0707 2.88 44
163.0721 7.77 119
164.0823 1.96 30
165.0502 26.76 409
166.0573 5.76 88
167.0606 14.08 215
168.0662 5.52 84
169.0792 18.27 279
170.0833 7.88 120
171.0980 16.06 246
172.1053 4.56 70
173.0990 10.48 160
174.0919 2.03 31
175.0953 8.35 128
176.0753 2.15 33
177.0916 3.77 58
178.0683 9.90 151
179.0715 15.30 234
180.0819 14.39 220
181.0833 26.22 401
182.0855 6.60 101
183.0884 17.09 261
184.0888 4.82 74
185.0914 11.45 175
186.0900 3.05 47
187.0859 5.52 84
188.0678 1.63 25
189.0716 9.14 140
190.0826 4.15 63
191.0665 8.43 129
192.0624 5.79 89
193.0721 18.51 283
194.0774 6.58 101
195.0786 15.53 237
196.0754 5.04 77
197.0876 13.98 214
198.0889 3.55 54
199.0892 7.85 120
200.0835 3.01 46
201.0850 3.99 61
202.0559 5.35 82
203.0733 9.08 139
204.0798 2.59 40
205.0688 6.78 104
206.0748 5.57 85
207.0830 14.21 217
208.0951 6.91 106
209.0896 12.23 187
210.0995 3.29 50
211.0917 8.35 128
212.0928 2.40 37
213.0910 5.31 81
214.0898 1.21 19
215.0841 8.10 124
216.0806 3.09 47
217.0809 6.56 100
218.0768 2.98 46
219.0880 8.25 126
220.1031 4.31 66
221.1219 21.35 326
222.1214 3.53 54
223.1230 8.24 126
224.1134 2.25 34
225.1342 4.71 72
226.0858 1.98 30
227.1258 3.82 58
228.0998 2.18 33
229.1158 5.73 88
230.1289 2.50 38
231.1259 5.86 90
232.1383 3.37 52
233.1411 8.05 123
234.1610 4.79 73
235.1497 6.94 106
236.1555 2.00 31
237.1734 7.18 110
238.1638 1.51 23
239.1482 4.04 62
240.1429 1.14 17
241.1464 3.25 50
242.1252 1.64 25
243.1262 3.66 56
244.1459 1.96 30
245.1392 5.03 77
246.1413 2.59 40
247.1622 7.44 114
248.1517 2.37 36
249.1634 4.71 72
250.1620 1.36 21
251.1627 3.61 55
252.1503 2.24 34
253.1551 3.79 58
254.1468 0.93 14
255.1439 2.80 43
256.1430 1.28 20
257.1441 4.32 66
258.1473 1.53 23
259.1492 4.73 72
260.1598 1.55 24
261.1640 4.50 69
262.1585 1.50 23
263.1718 3.62 55
264.1804 1.62 25
265.1706 3.02 46
266.1587 0.98 15
267.1522 2.43 37
268.1577 0.74 11
269.1552 2.62 40
270.1580 1.05 16
271.1679 4.42 68
272.1562 1.94 30
273.1735 3.57 55
274.1776 3.36 51
275.1652 2.90 44
276.1783 1.03 16
277.1783 2.48 38
278.1532 0.65 10
279.1638 2.03 31
280.1731 0.67 10
281.1726 1.76 27
282.1656 0.83 13
283.1571 2.46 38
284.1940 1.08 17
285.1643 3.20 49
286.1654 2.16 33
287.1836 4.90 75
288.1970 0.78 12
289.1972 1.79 27
290.1723 0.62 9
291.1764 1.74 27
291.6853 1.04 16
292.1773 0.57 9
293.1888 1.50 23
294.1970 0.51 8
295.1650 1.57 24
296.1653 0.63 10
297.1896 2.39 37
298.1736 1.28 20
299.1916 6.13 94
300.2065 1.15 18
301.1942 1.65 25
302.1967 0.69 11
303.1977 2.98 46
304.1752 0.63 10
305.1717 1.04 16
306.1616 0.29 4
307.1551 1.00 15
308.1759 0.39 6
309.1869 1.27 19
310.1845 0.47 7
311.1722 2.13 33
312.1753 1.89 29
313.1855 4.91 75
314.2146 0.49 7
315.1930 1.32 20
316.1393 0.43 7
317.1793 1.61 25
318.2229 0.85 13
319.1971 2.04 31
320.1833 0.37 6
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322.1412 0.34 5
323.1553 1.07 16
324.1646 0.54 8
325.1859 4.21 64
326.2245 0.43 7
327.1782 0.91 14
328.1849 0.29 4
329.1747 0.96 15
330.1580 0.38 6
331.1857 1.03 16
332.1761 0.22 3
333.1702 0.90 14
334.2139 0.40 6
335.1657 0.77 12
336.2150 0.57 9
337.2047 1.94 30
338.2202 0.46 7
339.2103 0.80 12
340.1733 0.19 3
341.2303 0.77 12
342.2535 0.24 4
343.2153 0.58 9
344.2200 0.31 5
345.2420 0.63 10
345.6949 0.10 2
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347.2188 0.89 14
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350.2416 0.72 11
351.2308 2.09 32
352.2355 35.63 545
353.2284 1.37 21
354.2352 0.30 5
355.2267 0.56 9
356.2595 0.28 4
357.2737 0.50 8
358.3239 0.15 2
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360.2469 0.26 4
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362.2784 0.86 13
363.2388 0.90 14
364.2747 0.80 12
365.2662 5.07 78
366.2784 0.48 7
367.2788 0.78 12
368.1937 0.23 4
369.2561 0.56 9
370.2586 0.19 3
371.3059 0.46 7
372.2900 0.26 4
373.2502 0.26 4
374.2225 0.23 4
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376.3206 0.67 10
377.2960 0.95 15
378.2768 0.82 13
379.2988 0.59 9
380.2558 0.14 2
381.2678 0.31 5
382.2594 0.27 4
383.2751 2.44 37
384.3373 0.12 2
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386.2855 0.17 3
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388.2840 0.18 3
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390.2417 0.21 3
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393.2592 0.23 4
394.1796 0.06 1
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402.3189 0.53 8
403.2696 0.54 8
404.2684 0.17 3
405.2468 0.13 2
405.6416 0.03 0
406.3935 0.12 2
406.7455 0.07 1
407.3017 0.20 3
408.2822 0.21 3
409.2576 0.16 2
410.2228 0.07 1
411.2226 0.13 2
411.4974 0.07 1
412.2894 0.10 2
412.7447 0.02 0
413.2825 0.14 2
413.6278 0.04 1
414.3101 0.10 2
415.2931 0.24 4
416.3639 0.30 5
417.2784 0.75 11
418.3013 0.64 10
419.3088 1.60 24
420.3079 0.16 2
421.2744 0.30 5
422.2651 0.08 1
423.2852 0.14 2
424.1156 0.04 1
424.4077 0.03 0
425.2876 0.11 2
426.2534 0.08 1
426.5886 0.04 1
427.2727 0.23 4
428.2886 0.08 1
429.3012 0.35 5
430.3380 0.18 3
430.7043 0.04 1
431.2683 0.12 2
432.2692 0.16 2
433.3218 0.36 6
434.3057 0.89 14
435.2863 0.18 3
435.6768 0.08 1
436.1964 0.06 1
437.1944 0.13 2
437.9395 0.07 1
438.4059 0.14 2
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440.3594 0.09 1
441.3165 0.22 3
442.3016 0.13 2
443.3315 0.32 5
443.7252 0.08 1
444.3184 0.40 6
445.3295 0.32 5
446.3356 0.20 3
447.3452 0.42 6
448.2190 0.12 2
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454.3464 0.05 1
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456.3001 0.20 3
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462.3427 5.03 77
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466.3707 0.09 1
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467.6993 0.06 1
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471.8930 0.05 1
472.4482 0.06 1
473.1913 0.08 1
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483.8497 0.05 1
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491.3747 0.11 2
491.9500 0.06 1
492.5461 0.11 2
493.3368 0.07 1
493.7675 0.06 1
494.4239 0.07 1
495.3715 0.22 3
496.3416 3.47 53
497.4221 0.30 5
498.3734 0.32 5
499.4040 0.95 15
500.4417 0.28 4
501.4552 0.14 2
502.3655 0.10 2
503.3499 0.32 5
504.5292 0.13 2
505.3500 1.63 25
506.2570 0.11 2
506.5674 0.07 1
507.3745 0.23 4
508.3062 0.14 2
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518.2449 0.20 3
519.4066 0.18 3
520.2563 0.14 2
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522.3490 0.56 9
523.3627 0.45 7
524.3678 0.27 4
528.1062 1.11 17
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538.4584 0.26 4
539.5334 0.37 6
541.4080 1.24 19
543.3878 3.92 60
545.3318 3.37 52
547.1846 3.18 49
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550.3823 2.22 34
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554.0583 0.15 2
555.3740 0.19 3
556.4191 0.41 6
556.9261 0.11 2
557.4677 0.09 1
558.0869 0.10 2
562.3752 35.79 547
563.3586 0.82 13
564.4042 0.68 10
565.3878 1.31 20
566.3196 0.19 3
567.3964 0.73 11
568.3973 0.23 4
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574.5646 0.15 2
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582.4708 1.65 25
583.4904 16.82 257
584.4409 0.97 15
585.5403 0.18 3
586.3351 0.18 3
587.3515 0.19 3
587.7220 0.06 1
588.6121 0.06 1
589.9214 0.05 1
591.4853 0.10 2
592.4794 0.11 2
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594.2480 0.09 1
595.6407 0.17 3
596.0807 0.12 2
598.6188 1.77 27
599.5995 8.67 133
600.6114 1.27 19
601.3287 0.30 5
603.2366 0.22 3
606.4184 0.42 6
609.4182 2.37 36
610.5479 0.21 3
611.5354 0.31 5
612.6155 0.29 4
624.5381 65.34 999
625.5417 20.37 311
627.4786 31.61 483
642.3273 99.96 999
//
