MassBank Record: MSBNK-Kyoto_Univ-CA000050
ACCESSION: MSBNK-Kyoto_Univ-CA000050
RECORD_TITLE: Diadinochrome; 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: Maoka, T.; Fujiwara, Y.; Hashimoto, K.; Akimoto, N. Characterization of epoxy carotenoids by fast atom bombardment collision-induced dissociation MS2. Lipids 2004, 39,179-183. doi:10.1007/s11745-004-1217-3
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000050.jpg
CH$NAME: Diadinochrome
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H54O3
CH$EXACT_MASS: 582.40730
CH$SMILES: C(O3)(C=C(C23C)C(CC(C2)O)(C)C)C(C)=CC=CC(C)=CC=CC=C(C=CC=C(C#CC(=C1C)C(C)(C)CC(C1)O)C)C
CH$IUPAC: InChI=1S/C40H54O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-20,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34+,36?,40-/m1/s1
CH$LINK: CAS
24381-84-8
CH$LINK: NIKKAJI
J1.464.539J
CH$LINK: INCHIKEY
USOIUYXBYYVLLZ-BSIAVYDPSA-N
AC$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 567.5020
MS$FOCUSED_ION: PRECURSOR_M/Z 582.41
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=567.5020). set 999 for peak(m/z=582.5342,rel=2042).
PK$SPLASH: splash10-00lr-2941140000-8ecb85c3963c095fe88e
PK$NUM_PEAK: 656
PK$PEAK: m/z int. rel.int.
0.0684 0.01 0
4.1147 0.01 0
4.3809 0.02 0
6.9308 0.01 0
10.2408 0.01 0
12.2865 0.01 0
13.0530 0.02 0
14.0129 0.01 0
15.0195 0.07 1
16.0308 0.01 0
18.5500 0.01 0
19.0218 0.01 0
20.7720 0.01 0
22.1325 0.01 0
22.3495 0.02 0
22.9770 0.02 0
25.0166 0.01 0
26.0126 0.08 2
26.2732 0.01 0
26.5348 0.01 0
27.0156 0.74 15
28.0249 0.09 2
29.0246 0.97 20
30.0134 0.02 0
30.5714 0.01 0
31.0141 0.16 3
33.7171 0.01 0
35.0482 0.01 0
36.1123 0.02 0
37.0102 0.10 2
37.3435 0.01 0
37.5846 0.01 0
38.0173 0.28 6
39.0249 2.23 46
39.3598 0.01 0
39.5750 0.01 0
40.0324 0.30 6
40.6217 0.01 0
41.0393 4.79 98
42.0189 0.15 3
43.0236 8.02 164
44.0268 0.15 3
45.0374 0.23 5
45.5408 0.01 0
47.0159 0.02 0
49.0110 0.04 1
50.0271 0.60 12
51.0308 1.63 33
51.5629 0.01 0
52.0403 0.66 13
53.0462 2.84 58
54.0575 0.16 3
55.0553 5.56 114
56.0583 0.12 2
56.4993 0.01 0
57.0759 5.38 110
57.5192 0.01 0
58.0117 0.05 1
59.0584 1.12 23
60.0030 0.02 0
60.6088 0.01 0
61.0300 0.12 2
62.0412 0.54 11
63.0364 1.35 28
63.4120 0.03 1
64.0458 0.35 7
64.3236 0.02 0
65.0494 2.26 46
65.5078 0.01 0
66.0470 0.56 11
67.0586 3.95 81
67.4905 0.02 0
68.0641 0.25 5
69.0632 4.30 88
70.0457 0.10 2
71.0521 1.32 27
71.7760 0.02 0
72.0517 0.03 1
73.0240 0.07 1
74.0304 0.48 10
75.0297 0.69 14
75.4221 0.04 1
76.0426 0.43 9
77.0484 6.71 137
77.5056 0.05 1
78.0572 1.22 25
78.4533 0.03 1
79.0692 5.62 115
79.4873 0.02 0
80.0527 0.82 17
80.4825 0.02 0
81.0705 4.97 102
81.5331 0.02 0
82.0596 0.31 6
82.5447 0.01 0
83.0726 2.49 51
83.5696 0.02 0
84.0778 0.06 1
85.0751 4.60 94
86.0323 0.31 6
87.0560 0.45 9
88.0502 0.20 4
89.0575 0.92 19
90.0781 0.30 6
90.4439 0.09 2
91.0688 13.51 276
92.0834 1.40 29
92.5158 0.05 1
93.0895 8.37 171
94.0762 0.47 10
95.0861 6.95 142
96.0872 0.62 13
96.4796 0.03 1
97.0796 1.04 21
97.5820 0.02 0
98.0521 0.20 4
98.6650 0.01 0
99.0704 0.22 4
99.4871 0.02 0
100.0469 0.12 2
100.5523 0.02 0
101.0692 0.43 9
101.6197 0.05 1
102.0826 0.92 19
103.0869 2.74 56
104.0931 1.14 23
105.1012 14.60 298
106.1000 1.39 28
107.1117 6.53 133
108.1013 0.62 13
109.1035 4.19 86
110.0962 0.38 8
111.0794 0.63 13
111.5381 0.01 0
112.0867 0.06 1
113.0843 0.38 8
113.5669 0.07 1
114.0835 0.39 8
115.0731 7.81 160
116.0754 2.58 53
117.0906 6.46 132
118.0960 1.16 24
119.1029 13.54 277
120.0886 1.34 27
121.1098 5.77 118
122.0869 1.15 23
122.4963 0.04 1
123.0882 3.98 81
123.6235 0.02 0
124.0908 0.50 10
125.0719 6.20 127
125.5858 0.05 1
126.0658 0.62 13
127.0724 3.26 67
128.0689 8.80 180
129.0781 9.38 192
129.5257 0.06 1
130.0885 3.49 71
131.0888 8.05 164
132.0902 1.57 32
133.0929 6.09 124
133.5658 0.11 2
134.1083 0.74 15
135.0902 4.65 95
136.0965 2.46 50
136.5132 0.05 1
137.0808 2.19 45
138.0662 0.28 6
139.0643 1.82 37
140.0868 0.53 11
141.0754 7.86 161
142.0884 6.93 142
143.0909 10.71 219
144.1060 2.92 60
145.1105 8.10 165
146.1160 1.46 30
147.1108 5.31 108
147.6379 0.05 1
148.1066 0.61 12
149.1034 3.10 63
150.1128 0.98 20
151.0997 7.28 149
152.0875 4.90 100
153.0998 5.22 107
154.1012 2.42 49
155.1152 8.37 171
156.1185 4.44 91
157.1344 9.64 197
158.1275 2.08 42
159.1333 4.57 93
160.1400 0.69 14
161.1357 2.35 48
162.1321 1.13 23
163.1532 3.04 62
164.1275 1.26 26
165.1264 13.77 281
166.1261 3.06 63
167.1384 6.42 131
168.1516 2.83 58
169.1526 7.77 159
170.1642 2.72 56
171.1646 5.57 114
172.1658 1.27 26
173.1557 3.54 72
174.1464 0.57 12
175.1616 2.34 48
176.1178 1.12 23
177.1345 1.74 36
178.1279 5.75 117
179.1219 9.34 191
180.1406 7.17 146
181.1480 13.82 282
182.1441 2.92 60
183.1528 7.11 145
184.1501 1.71 35
185.1601 2.91 59
186.1467 0.84 17
187.1338 1.64 34
188.1457 0.58 12
189.1220 4.12 84
190.1230 2.01 41
191.1246 5.44 111
192.1267 3.83 78
193.1295 9.60 196
194.1328 3.61 74
195.1367 7.54 154
196.1291 2.01 41
197.1463 4.35 89
198.1640 1.19 24
199.1459 2.05 42
200.1404 0.67 14
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204.1117 1.70 35
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207.1411 8.61 176
208.1519 3.53 72
209.1511 5.64 115
210.1629 1.15 23
211.1630 2.76 56
211.6022 0.16 3
212.1758 1.00 20
213.1524 1.89 39
214.1539 0.55 11
215.1315 3.98 81
216.1339 1.91 39
217.1368 4.39 90
218.1524 1.83 37
219.1685 4.79 98
220.1850 2.51 51
221.1897 9.81 200
222.1948 1.79 37
223.2003 2.95 60
224.1818 0.98 20
225.1882 1.50 31
226.1705 1.05 21
227.1654 1.63 33
228.1608 1.64 34
229.1811 3.84 78
230.1773 1.92 39
231.1842 4.57 93
232.1787 2.30 47
233.1982 4.76 97
234.2180 2.55 52
235.2137 2.84 58
236.1975 0.81 17
237.2185 1.90 39
238.1907 0.69 14
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240.1854 0.88 18
241.1833 2.28 47
242.1692 1.24 25
243.1924 3.54 72
244.1914 1.62 33
245.1907 3.78 77
246.2027 1.89 39
247.2150 4.27 87
248.2154 1.38 28
248.5736 0.16 3
249.2284 2.23 46
250.2418 0.52 11
251.2061 1.38 28
252.1830 1.04 21
253.1974 1.69 35
254.1749 0.72 15
255.2023 2.34 48
256.2053 1.40 29
257.2083 3.28 67
258.2239 1.44 29
259.2150 3.03 62
260.2065 1.04 21
261.2354 2.64 54
261.7438 0.19 4
262.2150 0.70 14
263.2198 1.54 31
264.2372 0.53 11
265.2302 1.37 28
266.1737 0.74 15
267.2418 1.83 37
268.2231 0.81 17
269.2296 2.42 49
270.2116 0.97 20
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272.2384 1.43 29
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274.2789 1.02 21
275.2607 1.13 23
276.1926 0.50 10
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279.2138 1.41 29
280.2213 0.51 10
281.2541 1.84 38
282.2622 1.01 21
283.2581 2.25 46
284.2667 0.83 17
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286.2723 1.59 32
287.2692 2.57 53
288.2165 0.38 8
289.2388 0.94 19
290.2489 0.39 8
290.7603 0.36 7
291.2835 1.27 26
292.2303 0.43 9
293.2771 1.04 21
294.2119 0.56 11
295.2716 1.36 28
296.2568 0.63 13
297.2546 1.65 34
298.2527 0.89 18
299.2635 3.44 70
300.2495 0.63 13
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303.2713 0.78 16
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318.2341 0.22 4
318.5974 0.06 1
319.2240 0.50 10
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325.3055 2.55 52
326.3093 0.37 8
327.2631 0.60 12
328.3300 0.18 4
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330.2761 0.31 6
331.2683 0.67 14
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334.3463 0.35 7
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342.3155 0.17 3
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352.3323 10.79 220
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363.2322 0.33 7
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364.6671 0.05 1
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394.4481 0.07 1
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550.4567 0.27 6
551.4063 0.74 15
552.4319 0.46 9
553.4828 1.97 40
554.5718 0.24 5
554.9138 0.13 3
564.5172 8.78 179
565.4404 3.05 62
567.5020 48.90 999
582.5342 99.96 999
586.0995 2.31 47
586.8581 1.20 25
587.8696 0.62 13
588.8307 0.35 7
590.6517 0.27 6
591.2081 0.14 3
//