MassBank Record: MSBNK-Kyoto_Univ-CA000092
ACCESSION: MSBNK-Kyoto_Univ-CA000092
RECORD_TITLE: 3-Didehydro-5-dehydroxyhydratoperidinin; FAB-EBEB; MS2; m/z: 628.34; [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] CA000092.jpg
CH$NAME: 3-Didehydro-5-dehydroxyhydratoperidinin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C39H48O7
CH$EXACT_MASS: 628.34000
CH$SMILES: CC1=CC(=O)CC([C@]1(/C=C/C2=C/C(=C/C(=C/C=C/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O)/C)/OC2=O)O)(C)C
CH$IUPAC: InChI=1S/C39H48O7/c1-26(16-17-34-36(5,6)24-33(45-29(4)40)25-38(34,9)43)14-12-10-11-13-15-27(2)20-32-22-30(35(42)46-32)18-19-39(44)28(3)21-31(41)23-37(39,7)8/h10-16,18-22,33,43-44H,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,32-20-/t17?,33-,38+,39+/m0/s1
CH$LINK: INCHIKEY
SXOGJBMNSIHZFB-NOZUVUFISA-N
CH$LINK: PUBCHEM
CID:11104139
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$FOCUSED_ION: BASE_PEAK 610.3707
MS$FOCUSED_ION: PRECURSOR_M/Z 628.34
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=610.3707). set 999 for peak(m/z=628.4059,rel=7311).
PK$SPLASH: splash10-004i-2941117000-87801851f7a35c4cf751
PK$NUM_PEAK: 815
PK$PEAK: m/z int. rel.int.
11.9943 0.01 1
15.0254 0.05 4
15.3029 0.02 1
22.9883 0.13 10
26.0115 0.04 3
27.0192 0.33 24
28.0298 0.04 3
29.0308 0.13 10
30.0120 0.01 1
31.0233 0.02 1
35.9584 0.01 1
36.9926 0.03 2
38.0013 0.15 11
39.0257 0.84 61
40.0397 0.17 12
41.0389 1.15 84
42.0070 0.09 7
43.0206 8.05 589
44.0319 0.06 4
45.0087 0.04 3
47.0266 0.01 1
49.0219 0.03 2
50.0345 0.25 18
51.0155 0.62 45
52.0393 0.30 22
53.0356 1.01 74
54.0412 0.06 4
55.0439 1.36 99
56.0618 0.15 11
57.0802 0.35 26
58.0560 0.01 1
59.0402 0.09 7
60.0216 0.02 1
61.0700 0.08 6
61.5629 0.02 1
62.0257 0.25 18
63.0261 0.57 42
64.0458 0.15 11
64.3551 0.02 1
65.0395 0.76 56
66.0310 0.18 13
66.6399 0.01 1
67.0445 1.20 88
68.0312 0.26 19
68.3751 0.01 1
69.0450 1.81 132
69.5256 0.01 1
70.0523 0.07 5
71.0530 0.24 18
72.0236 0.04 3
73.0485 0.04 3
74.0233 0.16 12
75.0251 0.18 13
75.4515 0.02 1
76.0196 0.17 12
76.5981 0.01 1
77.0413 2.23 163
78.0517 0.54 39
78.5647 0.03 2
79.0506 1.63 119
80.0473 0.26 19
81.0471 0.94 69
81.6373 0.02 1
82.0430 0.11 8
83.0661 2.20 161
83.7719 0.02 1
84.0868 0.05 4
85.0643 0.48 35
85.6070 0.02 1
86.0254 0.12 9
87.0463 0.34 25
88.0452 0.04 3
89.0400 0.53 39
89.6089 0.02 1
90.0400 0.26 19
91.0507 4.04 295
92.0709 0.47 34
93.0783 1.43 105
94.0660 0.21 15
94.2949 0.05 4
94.6405 0.01 1
95.0823 1.47 108
96.0618 0.29 21
97.0582 0.27 20
98.0092 0.08 6
99.0210 0.13 10
99.3279 0.03 2
99.9999 0.06 4
101.0328 0.12 9
101.3129 0.01 1
102.0595 0.40 29
102.6195 0.02 1
103.0615 0.86 63
103.6976 0.06 4
104.0740 0.45 33
105.0842 3.16 231
106.0665 0.56 41
107.0863 1.93 141
108.0467 0.34 25
108.4476 0.01 1
109.0873 0.99 72
110.0662 0.10 7
111.0697 0.48 35
111.4761 0.06 4
112.0820 0.07 5
112.5337 0.01 1
113.0876 0.26 19
113.3848 0.05 4
114.0488 0.17 12
114.5667 0.04 3
115.0620 2.98 218
116.0653 0.91 67
117.0760 1.96 143
118.0711 0.56 41
118.5344 0.02 1
119.0720 2.73 200
119.6085 0.06 4
120.0613 0.87 64
121.0624 2.71 198
122.0373 0.44 32
122.5777 0.01 1
123.0486 0.99 72
124.0672 0.12 9
125.0801 1.83 134
125.6814 0.03 2
126.0489 0.39 29
126.4445 0.11 8
127.0411 1.26 92
128.0567 3.57 261
129.0428 3.40 249
129.5782 0.05 4
130.0552 1.23 90
130.5236 0.04 3
131.0542 2.12 155
131.4657 0.06 4
132.0412 0.83 61
133.0547 1.61 118
134.0250 0.64 47
135.0572 1.20 88
135.6903 0.02 1
136.0329 0.21 15
136.4767 0.04 3
137.0365 0.49 36
137.4451 0.02 1
138.0235 0.30 22
138.5457 0.02 1
139.0417 0.88 64
140.0675 0.47 34
141.0452 2.44 178
141.5038 0.03 2
142.0493 2.13 156
142.6057 0.12 9
143.0562 3.24 237
144.0686 1.28 94
145.0552 3.52 257
146.0578 0.66 48
147.0570 1.89 138
148.0106 0.61 45
148.5058 0.01 1
149.0630 4.75 347
150.0533 0.58 42
151.0642 1.04 76
152.0458 1.98 145
153.0602 2.63 192
154.0711 1.05 77
155.0768 2.76 202
156.0714 1.36 99
157.0897 2.97 217
158.0862 1.49 109
158.6547 0.06 4
159.0988 2.44 178
159.5902 0.03 2
160.0925 0.70 51
161.1008 1.18 86
162.0643 0.29 21
163.0576 0.74 54
164.1602 0.19 14
165.0834 3.54 259
166.0946 1.14 83
167.0989 2.16 158
168.1041 1.16 85
168.5548 0.05 4
169.1254 2.80 205
170.1184 1.00 73
171.1214 2.83 207
172.1130 0.89 65
172.6079 0.02 1
173.1110 1.52 111
173.5037 0.06 4
174.1023 0.46 34
175.0759 1.51 110
176.1010 0.63 46
177.0746 0.72 53
178.0981 1.85 135
179.1086 2.62 192
180.1382 1.03 75
181.0992 2.42 177
181.5869 0.05 4
182.1149 0.96 70
183.1158 2.76 202
183.5686 0.05 4
184.0942 0.76 56
185.1043 2.03 148
185.5437 0.07 5
186.1041 0.61 45
187.0830 1.56 114
187.5866 0.03 2
188.0950 0.41 30
189.0783 1.73 127
190.1025 0.41 30
190.4270 0.06 4
191.0746 1.31 96
192.0737 0.88 64
193.0890 1.55 113
193.5510 0.04 3
194.1034 0.97 71
195.1184 2.77 203
196.1059 1.08 79
196.4410 0.17 12
197.0910 1.61 118
198.0891 0.79 58
199.0847 1.37 100
200.0995 0.60 44
201.1041 0.85 62
202.0779 1.35 99
203.0508 1.46 107
204.1086 0.50 37
205.0888 1.10 80
206.1056 0.67 49
207.0915 1.37 100
208.1125 1.00 73
209.1027 1.89 138
210.1059 0.62 45
210.5033 0.08 6
211.1050 1.47 108
212.1281 0.38 28
213.0732 1.42 104
213.5104 0.05 4
214.1209 0.53 39
215.0842 2.21 162
216.0937 0.67 49
217.0832 1.33 97
218.0936 0.66 48
219.1282 1.19 87
220.1128 0.82 60
221.0931 1.05 77
222.0945 0.54 39
222.4720 0.06 4
223.1120 1.21 88
224.1333 0.65 48
225.1597 1.30 95
226.1107 0.74 54
227.1222 1.06 78
227.5117 0.16 12
228.1263 0.66 48
228.6000 0.11 8
229.1324 1.26 92
229.5825 0.05 4
230.1405 0.49 36
230.6003 0.02 1
231.1475 1.35 99
232.1041 0.52 38
233.1231 1.22 89
234.1440 0.59 43
235.1463 1.20 88
236.1568 0.39 29
237.1324 0.98 72
238.1226 0.25 18
239.1148 0.92 67
239.6182 0.05 4
240.2027 0.44 32
241.1274 0.81 59
242.1160 0.47 34
243.1034 0.88 64
244.1277 0.43 31
245.1461 1.05 77
246.1522 0.39 29
247.1236 0.63 46
248.1065 0.39 29
249.1694 0.89 65
250.1308 0.33 24
250.5246 0.04 3
251.1450 1.04 76
252.1804 0.56 41
253.1667 1.08 79
254.1550 0.48 35
255.1212 0.60 44
256.0765 0.45 33
256.5975 0.04 3
257.1569 0.75 55
257.6397 0.05 4
258.1385 0.46 34
259.1300 0.95 69
260.1331 0.34 25
261.1413 0.60 44
261.7896 0.04 3
262.1530 0.36 26
263.1362 0.73 53
264.1368 0.28 20
265.1169 0.52 38
266.0974 0.22 16
267.1614 0.49 36
267.5766 0.05 4
268.1730 0.30 22
269.1864 0.41 30
270.1440 0.25 18
271.1822 0.73 53
272.1902 0.29 21
273.1663 0.60 44
274.2038 0.37 27
275.1709 0.87 64
275.6594 0.08 6
276.2026 0.31 23
276.6591 0.04 3
277.1879 0.69 50
278.1687 0.35 26
279.1740 0.71 52
280.1344 0.26 19
281.1515 0.38 28
282.1180 0.21 15
282.6307 0.04 3
283.1996 0.47 34
283.6690 0.01 1
284.1770 0.22 16
285.1289 0.58 42
286.1663 0.24 18
287.2056 0.38 28
288.2227 0.23 17
289.1869 0.72 53
290.1836 0.25 18
290.3914 0.10 7
291.2015 0.64 47
291.5784 0.05 4
292.2132 0.32 23
293.1671 0.64 47
294.1278 0.12 9
294.5227 0.08 6
295.2144 0.37 27
296.1788 0.26 19
297.1885 0.50 37
298.2357 0.21 15
299.1788 0.42 31
300.0749 0.10 7
301.1905 0.51 37
302.1564 0.22 16
302.6257 0.04 3
303.2193 0.46 34
304.1647 0.22 16
305.1781 0.33 24
306.1965 0.24 18
307.1700 0.45 33
308.2100 0.14 10
308.6622 0.02 1
309.2049 0.26 19
309.7574 0.02 1
310.1985 0.17 12
311.2311 0.29 21
312.1572 0.05 4
312.5403 0.05 4
313.1628 0.43 31
314.1265 0.19 14
315.2667 0.37 27
315.5708 0.06 4
316.1759 0.22 16
316.7551 0.13 10
317.2179 0.34 25
318.1550 0.20 15
319.2234 0.27 20
320.1657 0.18 13
321.1568 0.37 27
322.1432 0.80 59
322.6697 0.04 3
323.1671 0.25 18
324.0373 0.18 13
324.5640 0.10 7
325.2140 0.33 24
325.7733 0.04 3
326.3050 0.15 11
327.1709 0.31 23
328.1391 0.06 4
328.7960 0.07 5
329.1740 0.30 22
329.7937 0.04 3
330.2302 0.10 7
330.6504 0.01 1
331.2314 0.51 37
332.2361 0.26 19
333.2085 0.36 26
334.1210 0.11 8
334.6163 0.05 4
335.1945 0.28 20
335.7029 0.05 4
336.2227 0.12 9
337.2332 0.24 18
337.6361 0.03 2
338.1967 0.19 14
339.1231 0.26 19
339.8936 0.06 4
340.2773 0.10 7
340.8024 0.06 4
341.2511 0.32 23
342.1650 0.14 10
342.4447 0.04 3
343.1929 0.33 24
343.9117 0.08 6
344.3792 0.03 2
345.1943 0.13 10
345.6555 0.07 5
346.1264 0.11 8
346.5633 0.02 1
347.2472 0.14 10
347.7443 0.02 1
347.9961 0.01 1
348.3714 0.08 6
348.6524 0.05 4
349.2878 0.21 15
350.1556 0.10 7
351.1471 0.24 18
352.2297 0.09 7
353.2134 0.32 23
353.7549 0.03 2
354.2737 0.14 10
355.2106 0.18 13
356.1427 0.11 8
356.7040 0.04 3
357.1921 0.30 22
357.7763 0.04 3
358.2401 0.14 10
358.7056 0.04 3
359.1841 0.17 12
360.2275 0.10 7
361.1278 0.17 12
362.1179 0.14 10
362.7530 0.03 2
363.3198 0.10 7
364.1261 0.16 12
364.5398 0.01 1
364.7809 0.01 1
365.2387 0.11 8
365.6738 0.02 1
365.9850 0.10 7
366.3337 0.09 7
367.1713 0.21 15
367.5967 0.04 3
368.1916 0.17 12
369.2431 0.47 34
370.1903 0.25 18
370.7773 0.06 4
371.2535 0.24 18
372.2563 0.09 7
373.2588 0.25 18
374.0674 0.06 4
375.2234 0.22 16
375.8138 0.05 4
376.2802 0.07 5
376.9880 0.05 4
377.3403 0.10 7
377.7400 0.03 2
378.2668 0.11 8
378.5605 0.02 1
379.1837 0.20 15
379.6047 0.02 1
380.3259 0.10 7
380.6441 0.01 1
381.1615 0.17 12
382.0967 0.06 4
382.4640 0.03 2
383.2639 0.19 14
384.3300 0.11 8
385.2737 0.24 18
385.6053 0.04 3
386.2520 0.17 12
387.2004 0.25 18
388.3193 0.06 4
389.3014 0.12 9
390.2950 0.07 5
390.8824 0.06 4
391.3083 0.08 6
392.3560 0.10 7
393.2733 0.09 7
394.2267 0.08 6
395.2650 0.13 10
396.2610 0.17 12
397.2654 0.17 12
397.7978 0.02 1
398.3318 0.08 6
399.2629 0.22 16
400.1549 0.20 15
401.2087 0.11 8
402.2235 0.08 6
403.0128 0.03 2
403.4557 0.11 8
404.3302 0.05 4
405.2849 0.20 15
406.3116 0.08 6
407.1864 0.05 4
408.2460 0.06 4
409.2617 0.09 7
409.9274 0.05 4
410.5130 0.04 3
411.2982 0.21 15
411.8741 0.02 1
412.2962 0.06 4
412.5384 0.02 1
413.3107 0.18 13
414.1764 0.09 7
414.6264 0.04 3
415.2844 0.29 21
416.3483 0.11 8
417.2994 0.07 5
418.2228 0.07 5
419.1823 0.08 6
420.2744 0.11 8
420.7237 0.04 3
421.2368 0.04 3
421.6747 0.04 3
422.2662 0.07 5
422.7776 0.07 5
423.2794 0.06 4
423.7975 0.05 4
424.2829 0.07 5
425.2489 0.19 14
425.7802 0.01 1
426.2837 0.17 12
427.2711 0.18 13
427.7061 0.06 4
428.2636 0.17 12
428.6005 0.05 4
429.2857 0.25 18
430.2833 0.05 4
431.2729 0.62 45
432.1594 0.06 4
433.3602 0.16 12
434.1815 0.04 3
434.5432 0.04 3
435.2337 0.08 6
435.5495 0.04 3
435.9619 0.04 3
436.3514 0.06 4
436.9422 0.02 1
437.3187 0.10 7
437.7082 0.02 1
438.2330 0.07 5
438.5110 0.03 2
439.3089 0.09 7
440.2100 0.12 9
440.4798 0.10 7
441.2256 0.19 14
441.4856 0.05 4
442.2118 0.07 5
442.6551 0.06 4
443.2734 1.44 105
444.3139 0.08 6
445.2252 0.13 10
446.2626 0.19 14
447.3066 0.23 17
447.8434 0.03 2
448.2411 0.02 1
449.1593 0.07 5
449.4883 0.02 1
449.9319 0.03 2
450.2560 0.03 2
450.7553 0.03 2
451.3103 0.09 7
451.6525 0.05 4
451.9848 0.07 5
452.4646 0.05 4
452.7855 0.02 1
453.2177 0.16 12
453.4732 0.06 4
454.1479 0.04 3
455.1943 0.15 11
456.2556 0.13 10
457.1958 0.18 13
457.5807 0.04 3
457.9969 0.03 2
458.3753 0.05 4
459.3173 0.15 11
460.4855 0.06 4
460.7870 0.02 1
461.2802 0.17 12
461.9062 0.04 3
462.3438 0.03 2
462.8469 0.02 1
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466.2399 0.10 7
466.7841 0.01 1
467.2907 0.19 14
468.4270 0.10 7
469.2059 0.13 10
469.7733 0.04 3
470.3636 0.12 9
471.0721 0.07 5
471.3296 0.13 10
472.1234 0.05 4
472.4105 0.13 10
473.3865 0.10 7
474.2083 0.34 25
475.2910 2.14 157
476.3214 0.34 25
477.3354 0.10 7
478.2677 0.08 6
478.5381 0.04 3
478.9297 0.04 3
479.3934 0.09 7
479.6031 0.08 6
480.1226 0.05 4
480.5257 0.04 3
480.8174 0.01 1
481.2976 0.07 5
481.6024 0.03 2
482.2318 0.08 6
482.6645 0.03 2
483.3169 0.28 20
484.3020 0.50 37
485.3102 4.01 293
486.2480 0.39 29
486.7382 0.07 5
487.3875 0.04 3
487.8286 0.05 4
488.3140 0.05 4
489.2946 0.14 10
489.6620 0.06 4
490.2343 0.19 14
491.2676 0.13 10
492.4683 0.01 1
493.2310 0.10 7
493.8314 0.03 2
494.3301 0.08 6
495.2916 0.10 7
496.3974 0.07 5
496.9389 0.02 1
497.3606 0.06 4
498.1417 0.09 7
498.3698 0.05 4
499.2413 0.12 9
499.6007 0.02 1
499.9568 0.05 4
500.3606 0.02 1
500.6331 0.07 5
501.2847 0.05 4
501.6327 0.04 3
502.3139 0.03 2
502.8802 0.02 1
503.1869 0.08 6
503.5065 0.06 4
504.2179 0.08 6
504.9277 0.05 4
505.1375 0.05 4
505.5146 0.03 2
506.2047 0.05 4
507.3000 0.11 8
507.6672 0.03 2
508.1034 0.06 4
509.1069 0.21 15
509.6808 0.04 3
510.3729 0.25 18
511.3880 0.26 19
512.3311 0.20 15
513.3087 0.20 15
513.6827 0.02 1
514.3421 0.09 7
514.9163 0.04 3
515.3001 0.06 4
515.7857 0.03 2
516.3435 0.06 4
516.8210 0.04 3
517.2590 0.14 10
517.4887 0.09 7
518.0023 0.06 4
518.1844 0.03 2
519.2526 0.08 6
519.8417 0.06 4
520.2372 0.12 9
520.6557 0.09 7
521.5387 0.08 6
521.9211 0.02 1
522.7762 0.02 1
523.3753 0.09 7
524.4144 0.14 10
525.4206 0.22 16
526.2070 0.12 9
526.5025 0.07 5
526.9113 0.03 2
527.4515 0.14 10
527.9572 0.04 3
528.3561 0.25 18
529.2363 0.15 11
529.5827 0.05 4
530.0885 0.03 2
530.3430 0.05 4
530.8643 0.06 4
531.7209 0.06 4
532.9691 0.20 15
533.8602 0.18 13
534.3991 0.07 5
535.1069 0.10 7
536.2127 0.20 15
537.3711 0.11 8
538.2642 0.11 8
538.8950 0.12 9
539.4473 0.25 18
539.7701 0.10 7
540.3453 0.18 13
540.8239 0.04 3
541.5122 0.07 5
542.4742 0.09 7
543.3692 0.14 10
543.9593 0.06 4
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//
