MassBank Record: MSBNK-Kyoto_Univ-CA000056
ACCESSION: MSBNK-Kyoto_Univ-CA000056
RECORD_TITLE: Flavuxanthin; FAB-EBEB; MS2; m/z: 704.55; [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: Philipp Krubasik, Shinichi Takaichi, Takashi Maoka, Miki Kobayashi, Kazumori Masamoto and Gerhard Sandmann, Detailed biosynthetic pathway to decaprenoxanthin diglucoside in Corynebacterium glutamicum and identification of novel intermediate, Arch. Microbiol, 176, 217-223 (2001).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000056.jpg
CH$NAME: Flavuxanthin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C50H72O2
CH$EXACT_MASS: 704.55323
CH$SMILES: C(C(=CC=CC(C)=CC=CC=C(C)C=CC=C(C=CC=C(C)CCC(CC=C(C)CO)C(C)=C)C)C)=CC=C(C)CCC(CC=C(C)CO)C(C)=C
CH$IUPAC: InChI=1S/C50H72O2/c1-39(2)49(35-31-47(11)37-51)33-29-45(9)27-17-25-43(7)23-15-21-41(5)19-13-14-20-42(6)22-16-24-44(8)26-18-28-46(10)30-34-50(40(3)4)36-32-48(12)38-52/h13-28,31-32,49-52H,1,3,29-30,33-38H2,2,4-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,41-19+,42-20+,43-23+,44-24+,45-27+,46-28+,47-31+,48-32+
CH$LINK: NIKKAJI
J1.635.645J
CH$LINK: INCHIKEY
AYPYRCXQBMEHMB-YHYHROLUSA-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$FOCUSED_ION: BASE_PEAK 105.1180
MS$FOCUSED_ION: PRECURSOR_M/Z 704.55
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=105.1180). set 999 for peak(m/z=704.6538,rel=3194).
PK$SPLASH: splash10-0zfr-2920001100-4c3b3b1a216070e45108
PK$NUM_PEAK: 770
PK$PEAK: m/z int. rel.int.
0.2794 0.01 0
0.3610 0.01 0
0.4733 0.01 0
6.0620 0.03 1
7.9843 0.01 0
10.3926 0.01 0
12.5693 0.01 0
14.0248 0.01 0
15.0230 0.03 1
15.1763 0.02 1
23.0838 0.04 1
26.0285 0.06 2
27.0364 0.61 19
28.0527 0.09 3
29.0482 1.44 46
30.0406 0.02 1
31.0368 0.37 12
37.0176 0.04 1
37.4271 0.01 0
38.0332 0.14 4
38.5928 0.01 0
39.0455 1.88 60
40.0574 0.24 8
41.0600 6.23 199
42.0549 0.08 3
43.0430 16.24 519
43.6366 0.01 0
44.0526 0.05 2
45.0462 0.25 8
45.5823 0.01 0
47.6007 0.02 1
48.6843 0.01 0
49.0408 0.03 1
50.0441 0.34 11
51.0460 0.90 29
51.4197 0.01 0
52.0608 0.35 11
53.0621 2.91 93
53.5067 0.01 0
54.0601 0.14 4
55.0786 10.72 343
56.0908 0.12 4
56.5836 0.01 0
57.0871 3.20 102
58.0588 0.06 2
59.0791 0.19 6
60.0225 0.01 0
60.3672 0.01 0
61.0240 0.06 2
62.0471 0.22 7
63.0584 0.73 23
63.5238 0.02 1
64.0652 0.18 6
65.0734 2.17 69
66.0748 0.48 15
66.4938 0.02 1
67.0848 6.77 216
68.0935 0.62 20
69.0978 7.82 250
70.0847 0.10 3
70.3313 0.01 0
71.0855 1.04 33
71.7424 0.01 0
73.0365 0.02 1
74.0501 0.19 6
75.0791 0.28 9
76.0576 0.22 7
76.2775 0.07 2
77.0675 7.55 241
78.0706 1.29 41
79.0829 11.02 352
80.0883 1.43 46
81.0984 22.22 710
82.0893 0.26 8
83.0952 2.70 86
84.0802 0.17 5
84.3766 0.01 0
85.1028 0.72 23
86.0604 0.06 2
87.0055 0.17 5
88.0641 0.06 2
89.0664 0.47 15
89.3960 0.19 6
90.0928 0.33 11
91.0883 19.16 612
92.0956 2.14 68
93.1056 23.51 751
94.1166 1.13 36
95.1256 15.03 480
96.1308 0.08 3
97.1198 0.94 30
98.0565 0.04 1
99.0929 0.13 4
99.4540 0.01 0
100.0988 0.04 1
101.0819 0.26 8
102.1333 0.70 22
103.1035 2.81 90
104.1184 1.45 46
105.1180 31.26 999
106.1230 2.75 88
107.1331 19.88 635
108.1374 0.84 27
109.1532 9.33 298
110.1503 0.12 4
111.1172 0.51 16
112.1175 0.07 2
113.1055 0.20 6
113.6371 0.12 4
114.1259 0.20 6
115.1030 7.49 239
116.1093 3.04 97
117.1157 9.98 319
118.1158 2.13 68
119.1274 30.78 984
120.1374 3.05 97
121.1426 11.54 369
122.1022 0.21 7
123.1514 1.94 62
124.2089 0.05 2
125.1191 0.32 10
126.0962 0.25 8
127.1060 2.71 87
128.0959 9.07 290
129.1071 13.00 415
130.1131 6.24 199
131.1207 18.24 583
132.1313 5.04 161
133.1367 19.27 616
134.1319 1.38 44
135.1467 3.34 107
136.0631 0.11 4
137.1506 0.50 16
138.1378 0.12 4
139.0929 0.78 25
140.1495 0.38 12
141.1020 8.05 257
142.1109 8.77 280
143.1196 21.58 690
144.1245 7.03 225
145.1272 28.66 916
146.1312 1.95 62
147.1397 7.38 236
148.1223 0.35 11
149.1551 0.98 31
150.1485 0.17 5
151.1107 0.77 25
152.1029 2.81 90
153.1131 4.46 143
154.1176 2.51 80
155.1231 10.99 351
156.1297 9.15 292
157.1425 23.34 746
158.1632 3.70 118
159.1661 11.08 354
160.1923 0.74 24
161.1853 2.02 65
162.1638 0.15 5
163.1930 0.90 29
164.1923 0.49 16
165.1323 6.53 209
166.1352 2.68 86
167.1562 7.16 229
168.1540 3.23 103
169.1648 13.58 434
170.1713 4.83 154
171.1856 12.28 392
172.1818 1.68 54
173.1927 4.82 154
174.1906 0.40 13
175.2206 2.21 71
176.1577 0.42 13
177.2172 0.79 25
178.1521 3.39 108
179.1719 6.94 222
180.1752 3.55 113
181.1758 10.31 329
182.1806 4.86 155
183.1932 14.97 478
184.2031 2.86 91
185.2068 7.91 253
186.2183 1.36 43
187.2095 2.00 64
188.2085 0.23 7
189.1610 1.50 48
190.1491 0.74 24
191.1660 2.86 91
192.1555 2.73 87
193.1668 7.42 237
194.1788 4.20 134
195.1809 12.97 414
196.1855 3.25 104
197.1890 12.89 412
198.1985 2.30 74
199.1998 3.70 118
200.2317 0.55 18
201.2009 0.84 27
202.1477 1.40 45
202.5781 0.17 5
203.1639 2.08 66
204.1526 0.98 31
205.1665 3.04 97
206.1652 3.06 98
207.1769 7.35 235
208.1856 2.89 92
209.1915 10.17 325
210.1890 1.62 52
211.1978 4.97 159
212.2267 0.87 28
213.1994 1.40 45
214.1939 0.20 6
214.5386 0.08 3
215.1677 1.50 48
216.1455 1.06 34
216.5457 0.12 4
217.1577 2.48 79
218.1651 1.24 40
219.1820 3.38 108
220.1781 2.14 68
221.1996 5.98 191
222.2128 1.74 56
223.2104 4.29 137
224.2032 0.67 21
225.2430 1.77 57
226.1868 0.56 18
226.5337 0.14 4
227.1900 0.63 20
228.1670 0.58 19
229.2052 1.64 52
230.2100 0.86 27
231.1973 2.61 83
232.2013 1.50 48
233.2129 4.12 132
234.2393 1.14 36
235.2376 3.59 115
236.2614 0.77 25
237.2606 2.15 69
238.2674 0.34 11
239.2333 0.92 29
240.1906 0.26 8
241.2563 0.79 25
242.2163 0.53 17
243.2488 1.56 50
244.2204 0.56 18
245.2326 2.44 78
246.2369 1.04 33
247.2524 3.37 108
248.2431 0.77 25
249.2720 2.60 83
250.2671 0.45 14
251.2735 1.34 43
252.2677 0.50 16
253.2423 0.72 23
254.2535 0.35 11
255.1929 0.73 23
256.2265 0.46 15
256.5555 0.07 2
257.2443 1.33 43
258.2354 0.72 23
259.2612 2.42 77
260.2639 0.82 26
261.2634 2.59 83
262.2795 0.60 19
263.2761 1.80 58
264.2785 0.23 7
265.3030 0.69 22
266.2263 0.25 8
267.2861 0.49 16
267.7453 0.03 1
268.3008 0.45 14
269.2488 0.64 20
270.2642 0.34 11
271.2728 0.97 31
272.2889 0.46 15
273.2799 1.52 49
274.2528 0.42 13
275.2988 1.50 48
276.2542 0.33 11
277.3154 0.85 27
278.2878 0.24 8
278.7413 0.06 2
279.3024 0.51 16
280.2499 0.14 4
281.2852 0.31 10
282.2753 0.27 9
282.6273 0.05 2
283.2784 0.61 19
284.2728 0.21 7
284.6834 0.05 2
285.2948 0.74 24
286.2825 0.35 11
287.3234 1.13 36
288.3427 0.34 11
289.3478 0.68 22
290.2818 0.21 7
291.3185 0.53 17
292.3044 0.15 5
293.3057 0.30 10
294.3121 0.11 4
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296.2546 0.18 6
297.3240 0.51 16
298.3225 0.26 8
299.2993 0.44 14
300.3166 0.18 6
301.3159 0.80 26
302.3704 0.23 7
303.3520 0.48 15
303.8392 0.06 2
304.3283 0.19 6
305.3561 0.11 4
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308.2893 0.06 2
309.3128 0.17 5
309.7292 0.03 1
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311.3334 0.33 11
312.3635 0.11 4
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313.3627 0.61 19
314.3988 0.12 4
315.3306 0.36 12
316.3819 0.17 5
317.3197 0.28 9
317.9291 0.05 2
318.4045 0.15 5
319.3502 0.29 9
320.4594 0.13 4
321.2953 0.14 4
321.7105 0.04 1
322.2250 0.08 3
322.4915 0.04 1
323.2523 0.19 6
324.2505 0.05 2
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326.6927 0.05 2
327.3145 0.41 13
328.3799 0.11 4
328.8602 0.07 2
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330.3144 0.12 4
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337.8618 0.04 1
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340.7783 0.02 1
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349.9470 0.04 1
350.4942 0.04 1
351.4170 0.13 4
352.3139 0.07 2
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358.4280 0.13 4
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372.2664 0.05 2
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380.3919 0.04 1
380.7945 0.02 1
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390.4322 0.04 1
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564.6428 2.23 71
565.6301 0.99 32
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567.2009 0.15 5
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594.3350 1.49 48
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599.4965 0.63 20
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612.7241 23.27 744
613.8284 0.33 11
614.6220 0.21 7
615.8013 0.11 4
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618.7088 1.51 48
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633.7737 1.02 33
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//
