MassBank Record: MSBNK-Kyoto_Univ-CA000065
ACCESSION: MSBNK-Kyoto_Univ-CA000065
RECORD_TITLE: Isorenieratene; FAB-EBEB; MS2; m/z: 528.38; [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: Takao Matsuno, Takashi Maoka, Kiyoshi Katagiri and Tadaaki Komori, A new carotenoid, Isorenieradicistene from the sea sponge Suberites sericeus , Bull. Jap. Soc. Sci. Fish., 50, 1071-1075 (1984).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000065.jpg
CH$NAME: Isorenieratene
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H48
CH$EXACT_MASS: 528.37560
CH$SMILES: c(c1C)(c(C=CC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C=Cc(c2C)c(ccc2C)C)C)C)c(cc1)C)C
CH$IUPAC: InChI=1S/C40H48/c1-29(17-13-19-31(3)21-27-39-35(7)25-23-33(5)37(39)9)15-11-12-16-30(2)18-14-20-32(4)22-28-40-36(8)26-24-34(6)38(40)10/h11-28H,1-10H3/b12-11+,17-13+,18-14+,27-21+,28-22+,29-15+,30-16+,31-19+,32-20+
CH$LINK: CAS
524-01-6
CH$LINK: LIPIDBANK
VCA1042
CH$LINK: NIKKAJI
J450.759B
CH$LINK: INCHIKEY
ZCIHMQAPACOQHT-YSEOPJLNSA-N
CH$LINK: COMPTOX
DTXSID60433638
AC$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 133.0756
MS$FOCUSED_ION: PRECURSOR_M/Z 528.38
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=133.0756). set 999 for peak(m/z=528.3840,rel=1937).
PK$SPLASH: splash10-004i-0930010000-b83099f79684621fa88e
PK$NUM_PEAK: 660
PK$PEAK: m/z int. rel.int.
0.0545 0.01 0
0.4440 0.01 0
1.1784 0.01 0
2.5399 0.01 0
4.1760 0.01 0
5.0456 0.01 0
9.4559 0.01 0
10.2980 0.01 0
13.0071 0.01 0
14.0214 0.01 0
14.5910 0.02 0
15.0341 0.02 0
18.2930 0.01 0
23.9924 0.01 0
25.0576 0.01 0
26.0233 0.17 3
27.0364 0.64 12
28.0409 0.11 2
29.0522 0.33 6
35.7379 0.01 0
36.0144 0.02 0
37.0202 0.10 2
38.0262 0.22 4
38.7495 0.02 0
39.0322 1.53 30
40.0366 0.18 3
41.0436 1.59 31
42.0524 0.04 1
43.0518 0.38 7
44.6479 0.01 0
48.4491 0.03 1
49.0242 0.03 1
50.0142 0.64 12
50.5108 0.01 0
51.0193 1.63 32
51.6450 0.02 0
52.0183 0.42 8
52.7015 0.01 0
53.0259 1.81 35
54.0367 0.04 1
55.0398 2.16 42
57.0468 0.06 1
59.9636 0.03 1
60.9828 0.10 2
62.0179 0.63 12
62.6827 0.02 0
63.0174 1.67 32
64.0198 0.28 5
65.0295 2.30 45
66.0385 0.17 3
67.0300 1.78 34
68.0578 0.03 1
69.0508 0.64 12
70.0551 0.02 0
72.1313 0.01 0
73.0665 0.09 2
74.0115 0.81 16
74.6576 0.01 0
75.0228 0.85 16
75.5829 0.03 1
76.0175 0.62 12
76.6036 0.03 1
77.0290 7.75 150
77.5272 0.03 1
78.0249 1.53 30
78.5595 0.03 1
79.0376 5.05 98
80.0508 0.35 7
81.0409 2.29 44
82.0796 0.02 0
82.4347 0.02 0
83.0478 0.10 2
83.9686 0.02 0
85.0091 0.11 2
85.3050 0.01 0
86.0189 0.40 8
87.0240 0.56 11
88.0219 0.32 6
88.4792 0.02 0
89.0378 1.43 28
90.0379 0.40 8
91.0522 15.46 300
91.5609 0.05 1
92.0531 0.90 17
93.0568 5.11 99
93.4922 0.03 1
94.0563 0.38 7
94.5071 0.04 1
95.0797 1.46 28
95.5558 0.01 0
95.7563 0.01 0
96.0578 0.08 2
97.0342 0.12 2
98.0380 0.20 4
98.4594 0.03 1
99.0450 0.33 6
99.7231 0.01 0
100.0575 0.13 3
100.4302 0.01 0
100.7001 0.02 0
101.0388 0.50 10
102.0514 1.58 31
102.6027 0.05 1
103.0683 3.96 77
104.0610 1.64 32
104.6080 0.08 2
105.0710 16.63 322
106.0665 0.86 17
106.3645 0.06 1
107.0772 2.38 46
107.4835 0.06 1
108.0872 0.23 4
108.7014 0.05 1
109.0926 0.22 4
109.9105 0.13 3
110.4804 0.06 1
111.0608 0.18 3
111.9635 0.06 1
113.0461 0.53 10
113.6213 0.13 3
114.0404 0.57 11
115.0549 15.58 302
116.0533 4.54 88
117.0707 10.47 203
118.0719 1.85 36
119.0656 18.88 366
119.6721 0.07 1
120.0721 1.15 22
120.4975 0.06 1
121.0925 1.44 28
121.9991 0.10 2
122.5585 0.07 1
123.0119 0.06 1
123.4237 0.03 1
123.7077 0.02 0
124.0412 0.09 2
125.0224 0.26 5
125.2599 0.11 2
126.0568 0.96 19
127.0544 7.07 137
127.4708 0.43 8
128.0492 20.37 395
129.0517 22.54 437
130.0604 7.29 141
131.0677 10.30 200
132.0556 6.12 119
133.0756 51.56 999
134.0659 0.50 10
134.9981 0.18 3
136.0136 0.14 3
137.0276 0.25 5
138.0233 0.15 3
139.0510 3.14 61
140.0798 1.12 22
141.0605 19.07 369
142.0654 15.96 309
143.0686 25.97 503
144.0768 9.76 189
145.0845 12.87 249
145.5466 0.13 3
146.1010 0.63 12
146.5271 0.06 1
147.1080 1.58 31
147.5319 0.11 2
147.9950 0.05 1
148.3008 0.06 1
149.1444 0.31 6
150.0655 0.78 15
151.0800 2.29 44
152.0888 8.07 156
153.0893 10.63 206
154.0959 4.68 91
155.0968 19.98 387
156.1115 18.69 362
157.1127 26.30 510
158.1252 13.25 257
159.1358 4.84 94
160.0842 0.15 3
160.5599 0.06 1
161.1305 0.16 3
162.0816 0.27 5
162.3606 0.12 2
163.1058 1.45 28
164.1333 1.29 25
165.1046 17.06 331
166.1147 6.26 121
167.1123 13.00 252
168.1225 4.81 93
169.1229 20.99 407
170.1186 10.62 206
171.1269 21.45 416
172.1280 1.31 25
173.1363 25.51 494
174.1241 0.53 10
175.0901 0.36 7
176.1003 1.88 36
177.0993 1.68 33
178.0895 9.25 179
179.0990 15.03 291
180.0998 6.48 126
181.1065 13.09 254
182.1217 5.54 107
183.1163 12.55 243
184.1248 6.05 117
185.1312 2.21 43
186.1448 0.23 4
187.0963 0.91 18
188.1417 0.56 11
189.0703 4.76 92
190.0994 2.15 42
191.1024 7.63 148
192.1006 7.37 143
193.1047 14.24 276
194.1066 6.80 132
195.1144 11.61 225
196.1213 4.78 93
197.1288 11.47 222
198.1649 0.73 14
199.1385 5.64 109
200.1193 0.83 16
201.1260 1.09 21
202.0970 5.59 108
203.1073 5.74 111
204.1020 2.29 44
205.1093 6.53 127
206.1184 8.51 165
207.1346 13.69 265
208.1446 5.93 115
209.1456 7.86 152
210.1713 1.39 27
210.5772 0.13 3
211.1773 3.01 58
212.2106 0.31 6
213.0959 1.23 24
214.1639 0.66 13
215.1256 6.03 117
216.1458 3.52 68
217.1448 6.05 117
218.1482 2.90 56
219.1615 7.27 141
220.1698 5.78 112
221.1772 9.29 180
222.1930 2.76 53
223.1929 4.63 90
224.1841 0.70 14
224.4830 0.20 4
225.2094 1.03 20
226.1364 1.59 31
227.1232 1.65 32
228.1226 2.01 39
229.1589 6.01 116
230.1631 3.14 61
231.1676 5.90 114
232.1806 3.60 70
233.1723 7.10 138
234.1955 4.27 83
235.1865 4.84 94
236.1983 1.15 22
237.2022 3.62 70
238.1344 0.38 7
239.1715 3.72 72
240.1615 0.85 16
241.1517 2.16 42
242.1695 1.80 35
242.6050 0.13 3
243.1726 4.97 96
244.1802 3.11 60
245.1839 5.32 103
246.1894 3.75 73
247.2060 5.33 103
248.2134 2.51 49
249.2276 3.58 69
250.1984 1.12 22
251.2009 2.09 40
252.1723 1.94 38
252.6445 0.25 5
253.1781 2.31 45
254.1883 0.83 16
255.1660 2.18 42
256.2028 2.19 42
257.1837 3.42 66
258.1964 1.69 33
259.2067 3.54 69
260.2200 2.33 45
261.2321 4.01 78
262.2282 1.02 20
263.2450 4.59 89
264.1909 0.88 17
265.2097 3.04 59
266.1914 1.32 26
267.1978 1.96 38
268.2141 1.20 23
269.2004 2.41 47
270.2268 1.92 37
271.2287 2.81 54
272.2008 1.23 24
273.2470 1.93 37
274.2127 1.21 23
275.2349 2.00 39
276.2161 1.13 22
277.2250 2.06 40
278.2423 0.74 14
279.2311 1.55 30
279.6001 0.14 3
280.2256 0.92 18
281.2254 2.20 43
282.2299 1.35 26
283.2345 2.46 48
284.2422 1.59 31
285.2501 2.17 42
286.2431 0.81 16
287.2665 1.68 33
288.2476 0.63 12
288.6689 0.05 1
289.2316 1.70 33
290.1994 0.56 11
291.1935 0.67 13
292.2221 0.55 11
292.5201 0.13 3
293.2001 1.17 23
294.2085 0.81 16
295.2089 1.85 36
296.2383 1.23 24
297.2213 2.11 41
297.6736 0.10 2
298.2580 0.98 19
299.2359 1.26 24
300.2097 0.73 14
300.6982 0.13 3
301.2554 0.97 19
302.2709 0.69 13
303.2399 1.33 26
303.6721 0.07 1
304.2641 0.60 12
305.1907 0.70 14
306.1919 0.45 9
306.6877 0.06 1
307.2277 0.86 17
308.2196 0.65 13
309.2531 1.06 21
310.2550 0.74 14
311.2419 1.79 35
312.2194 0.68 13
313.2701 1.50 29
314.2204 0.60 12
315.2742 1.66 32
316.2979 0.91 18
317.2293 1.02 20
318.2810 0.85 16
319.2334 0.61 12
320.2454 0.62 12
321.2493 0.63 12
322.3127 0.71 14
323.2564 0.94 18
324.2118 0.56 11
325.2942 1.20 23
326.2761 0.53 10
327.2734 1.08 21
328.2956 0.49 9
329.3001 2.00 39
330.2564 0.54 10
330.6608 0.07 1
331.2488 0.63 12
332.2358 0.31 6
333.2243 0.48 9
333.6454 0.04 1
334.2061 0.19 4
335.2612 0.59 11
335.7999 0.11 2
336.3220 0.29 6
336.7295 0.09 2
337.2683 0.53 10
337.7878 0.11 2
338.3018 0.41 8
338.7329 0.09 2
339.2691 1.05 20
340.2781 0.46 9
341.3010 1.20 23
341.7060 0.09 2
342.2867 0.72 14
343.3112 0.44 9
343.7718 0.06 1
344.2724 0.17 3
344.6361 0.08 2
345.2640 0.35 7
346.2697 0.20 4
347.2686 0.36 7
347.7542 0.03 1
348.3036 0.24 5
349.2815 0.44 9
350.3006 0.24 5
350.8164 0.07 1
351.2770 0.46 9
351.6518 0.08 2
351.8828 0.04 1
352.3738 0.30 6
352.6782 0.06 1
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354.3051 0.29 6
354.7632 0.06 1
355.3139 1.14 22
356.3145 0.61 12
356.7726 0.05 1
357.2833 0.32 6
357.8550 0.06 1
358.2717 0.09 2
359.3239 0.22 4
360.3388 0.16 3
361.2694 0.35 7
362.0782 0.08 2
362.3857 0.14 3
363.3195 0.37 7
363.8576 0.05 1
364.3847 0.47 9
365.3270 0.37 7
366.2970 0.22 4
367.3003 0.54 10
368.3066 0.30 6
369.2991 0.20 4
370.2806 0.43 8
371.2969 0.18 3
371.9145 0.07 1
372.2773 0.12 2
372.7343 0.01 0
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373.8105 0.04 1
374.3175 0.11 2
375.3439 0.14 3
375.9715 0.03 1
376.3733 0.11 2
376.5853 0.04 1
377.2726 0.19 4
378.4283 0.26 5
378.7609 0.09 2
379.3610 0.75 15
380.3021 0.17 3
380.7443 0.02 0
381.3611 0.63 12
382.3094 0.45 9
383.3576 0.42 8
384.3394 0.17 3
385.2644 0.13 3
386.2380 0.10 2
386.7180 0.02 0
387.2922 0.09 2
388.2661 0.14 3
388.8141 0.05 1
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389.6605 0.03 1
390.0407 0.05 1
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390.7997 0.05 1
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391.7906 0.02 0
392.0959 0.07 1
392.4235 0.12 2
392.7608 0.11 2
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395.3310 1.39 27
395.7715 0.05 1
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398.3291 0.12 2
399.0677 0.02 0
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408.3566 0.91 18
409.3621 0.31 6
409.8540 0.04 1
410.2531 0.07 1
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414.6700 0.04 1
415.5003 0.24 5
416.0272 0.20 4
416.6524 0.41 8
417.5564 0.70 14
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419.6115 0.50 10
421.3382 1.14 22
422.3245 0.60 12
423.2109 0.15 3
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425.8761 0.02 0
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432.8452 0.08 2
433.3548 0.35 7
433.7630 0.20 4
434.4558 0.40 8
435.3918 0.61 12
436.3903 18.07 350
437.2903 0.33 6
438.3403 0.21 4
439.2987 0.12 2
440.2531 0.10 2
440.4532 0.08 2
440.9755 0.04 1
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442.1898 0.07 1
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443.3382 0.13 3
443.6808 0.05 1
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449.4390 1.30 25
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486.0756 0.05 1
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491.8721 0.05 1
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506.2131 0.16 3
506.8471 0.19 4
507.6463 0.16 3
508.5884 0.30 6
510.1772 0.30 6
511.4054 0.57 11
512.4476 2.13 41
513.4677 9.93 192
514.4712 0.25 5
515.1458 0.06 1
515.4484 0.07 1
515.9647 0.14 3
516.4880 0.19 4
519.7907 0.53 10
528.3840 99.96 999
530.1730 11.26 218
531.5330 3.25 63
532.4305 1.33 26
534.1324 0.53 10
//