MassBank Record: MSBNK-Kyoto_Univ-CA000086
ACCESSION: MSBNK-Kyoto_Univ-CA000086
RECORD_TITLE: Myxoxanthophyll; FAB-EBEB; MS2; m/z: 730.48; [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
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000086.jpg
CH$NAME: Myxoxanthophyll
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C46H66O7
CH$EXACT_MASS: 730.48085
CH$SMILES: C(=CC(C)=CC=CC(C)=CC=CC=C(C=CC=C(C)C=CC(C(C)(C)2)=C(C)CC(C2)O)C)C=C(C)C=CC(C(C)(C)O)OC(C1O)OC(C)C(C1O)O
CH$IUPAC: InChI=1S/C46H66O7/c1-31(17-12-13-18-32(2)20-15-23-34(4)25-27-39-36(6)29-38(47)30-45(39,8)9)19-14-21-33(3)22-16-24-35(5)26-28-40(46(10,11)51)53-44-43(50)42(49)41(48)37(7)52-44/h12-28,37-38,40-44,47-51H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+/t37-,38-,40+,41-,42+,43-,44?/m1/s1
CH$LINK: CAS
11004-68-5
CH$LINK: LIPIDBANK
VCA1102
CH$LINK: INCHIKEY
MUCOHWBULSBLLZ-LSUAHRBSSA-N
SP$SCIENTIFIC_NAME: Spirulina
SP$LINEAGE: cellular organisms; Bacteria; Cyanobacteria; Oscillatoriales
SP$LINK: NCBI-TAXONOMY 1155
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$FOCUSED_ION: BASE_PEAK 85.0485
MS$FOCUSED_ION: PRECURSOR_M/Z 730.48
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=85.0485). set 999 for peak(m/z=730.4947,rel=2849).
PK$SPLASH: splash10-003r-5920010200-4efa3a7c1b8340a99829
PK$NUM_PEAK: 833
PK$PEAK: m/z int. rel.int.
13.0143 0.01 0
14.0277 0.02 1
15.0341 0.10 3
17.7736 0.01 0
19.0334 0.13 4
22.9922 0.08 2
24.9887 0.02 1
26.0360 0.13 4
27.0364 0.79 23
28.0420 0.08 2
29.0425 1.82 52
30.0293 0.09 3
31.0286 0.82 23
32.4296 0.01 0
35.4983 0.03 1
36.9865 0.05 1
37.3141 0.01 0
38.0344 0.18 5
38.4357 0.01 0
39.0328 1.69 48
39.3921 0.01 0
40.0524 0.21 6
41.0532 4.97 142
42.0474 0.29 8
42.4604 0.02 1
43.0447 7.99 228
43.5109 0.01 0
44.0338 0.11 3
45.0508 3.58 102
47.0275 0.13 4
48.2139 0.02 1
49.0271 0.04 1
50.0366 0.33 9
51.0409 1.02 29
52.0543 0.43 12
53.0542 2.39 68
54.0507 0.10 3
55.0679 7.75 221
55.4748 0.02 1
56.0545 0.19 5
56.5424 0.01 0
57.0574 10.75 306
58.0604 0.51 15
59.0673 22.17 632
60.0533 0.40 11
61.0483 5.67 162
62.0371 0.27 8
62.4214 0.01 0
63.0559 1.35 38
63.4054 0.03 1
64.0495 0.28 8
64.5780 0.01 0
65.0597 1.91 54
66.0631 0.36 10
67.0766 3.08 88
67.5322 0.03 1
68.0702 0.17 5
68.5851 0.01 0
69.0767 4.98 142
70.0584 0.09 3
71.0643 25.25 719
72.0611 0.20 6
72.5800 0.05 1
73.0472 15.12 431
74.0267 0.40 11
75.0628 17.60 501
76.0496 0.33 9
77.0561 6.23 178
78.0648 1.06 30
78.4951 0.06 2
79.0724 5.48 156
80.0894 0.85 24
81.0859 7.69 219
82.0568 0.29 8
83.0701 5.86 167
84.0730 0.25 7
85.0485 35.06 999
86.0497 0.38 11
87.0616 7.44 212
88.0534 0.35 10
89.0695 1.98 56
90.0823 0.27 8
91.0748 13.54 386
92.0792 1.22 35
93.0925 11.12 317
93.6500 0.03 1
94.0960 0.69 20
95.1005 8.75 249
96.0730 0.24 7
97.0919 2.06 59
98.0566 0.10 3
99.0738 1.49 42
100.0786 0.05 1
101.0904 2.50 71
102.0744 0.71 20
103.0749 4.58 131
103.6038 0.09 3
104.1031 1.20 34
105.1016 19.25 549
106.1039 1.72 49
107.1147 8.91 254
108.1099 0.67 19
109.1168 5.77 164
110.0966 0.25 7
111.0784 4.35 124
112.0831 0.09 3
113.0775 0.35 10
114.0920 0.26 7
115.0824 6.98 199
116.0908 2.58 74
117.0897 7.86 224
118.0969 1.61 46
119.1059 22.55 643
120.1018 1.90 54
121.1126 8.34 238
122.1070 0.47 13
123.1113 1.96 56
124.0792 0.11 3
125.0867 0.44 13
126.0096 0.41 12
127.0816 2.95 84
128.0739 8.53 243
129.0627 24.50 698
130.0797 4.44 127
131.0849 13.48 384
132.0915 2.66 76
133.0962 12.59 359
134.1108 1.06 30
135.0965 4.92 140
136.0904 0.38 11
137.0788 1.20 34
138.1091 0.17 5
139.0597 1.25 36
140.0825 0.48 14
141.0593 6.83 195
142.0678 7.10 202
143.0777 14.71 419
144.0872 5.07 144
145.0935 20.70 590
146.0992 1.61 46
147.0789 10.19 290
148.0768 0.55 16
149.1067 3.06 87
150.0624 0.49 14
151.0929 1.23 35
152.0508 3.19 91
153.0579 4.11 117
154.0747 2.32 66
155.0840 8.59 245
156.0927 6.06 173
157.1007 17.54 500
158.0977 3.19 91
159.1149 9.50 271
160.1434 1.08 31
161.1211 3.68 105
162.1274 0.51 15
163.1209 1.44 41
164.0928 0.41 12
165.0777 6.69 191
166.1072 2.29 65
166.5081 0.16 5
167.1045 5.94 169
168.1150 2.52 72
169.1229 9.24 263
170.1266 3.34 95
171.1346 8.64 246
172.1383 1.48 42
173.1447 5.47 156
174.1344 0.65 19
175.1724 4.24 121
176.1146 0.73 21
177.1456 1.00 28
178.1176 3.31 94
179.1292 5.71 163
180.1316 2.70 77
181.1433 7.07 201
182.1487 3.07 87
183.1532 9.11 260
184.1568 2.05 58
185.1664 4.30 123
186.1504 0.84 24
187.1527 2.92 83
188.1027 0.39 11
189.1296 1.95 56
190.0952 0.86 25
191.1005 2.58 74
192.1048 2.22 63
193.1311 5.45 155
194.1263 2.82 80
195.1292 9.23 263
196.1435 2.50 71
197.1424 8.35 238
198.1564 1.05 30
199.1443 2.75 78
200.0882 0.54 15
201.1523 1.84 52
202.1082 1.66 47
203.1166 2.48 71
204.1095 0.93 26
205.1067 2.70 77
205.5240 0.14 4
206.1331 2.46 70
207.1226 4.89 139
208.1395 2.28 65
209.1356 7.23 206
210.1467 1.40 40
211.1440 3.81 109
212.1365 0.58 17
213.1440 1.49 42
214.1808 0.44 13
215.1085 2.36 67
216.1285 0.93 26
217.1239 2.75 78
218.1163 0.96 27
219.1309 2.92 83
220.1352 1.56 44
221.1365 3.88 111
222.1473 1.44 41
223.1533 3.65 104
223.6185 0.15 4
224.1616 0.69 20
225.1597 2.04 58
226.1310 0.62 18
227.1301 1.03 29
228.1314 0.58 17
229.1370 1.81 52
230.1412 0.68 19
231.1387 1.60 46
231.6203 0.09 3
232.1585 0.88 25
233.1661 2.33 66
234.1414 1.00 28
235.1791 2.23 64
236.1991 0.58 17
237.1649 1.32 38
238.1932 0.33 9
239.1672 1.02 29
240.2129 0.59 17
241.1604 1.50 43
242.1377 0.44 13
243.1701 1.25 36
244.1684 0.58 17
245.1524 1.21 34
246.1881 0.69 20
247.2005 1.77 50
248.1695 0.62 18
249.1988 1.48 42
250.1992 0.50 14
251.1983 0.87 25
252.1062 0.39 11
253.2123 0.94 27
254.1852 0.50 14
254.6690 0.14 4
255.1841 0.97 28
256.2182 0.32 9
257.1886 0.96 27
258.1960 0.64 18
259.2131 1.23 35
260.1883 0.40 11
261.2190 1.51 43
262.2244 0.38 11
263.2062 0.99 28
264.1498 0.19 5
264.5638 0.06 2
265.2245 0.74 21
266.2075 0.38 11
267.2203 0.91 26
268.2280 0.24 7
269.1973 0.92 26
270.1947 0.43 12
271.2367 1.07 30
272.1868 0.42 12
273.1982 0.60 17
274.2136 0.34 10
275.1739 0.73 21
276.1771 0.28 8
277.2300 0.53 15
278.2186 0.27 8
279.2075 0.49 14
280.2023 0.27 8
280.5112 0.06 2
281.2123 0.48 14
281.6600 0.06 2
282.2115 0.35 10
282.6890 0.13 4
283.2480 0.80 23
283.7424 0.61 17
284.2257 0.39 11
285.2444 1.37 39
286.2078 0.24 7
286.6285 0.06 2
287.2420 0.52 15
288.2339 0.23 7
289.2150 0.59 17
290.2687 0.21 6
291.2281 0.51 15
292.2770 0.37 11
293.2779 0.52 15
294.2753 0.55 16
295.2527 0.58 17
295.6541 0.06 2
296.2542 0.37 11
297.2506 0.46 13
298.2287 0.21 6
299.2554 0.33 9
300.3269 0.15 4
301.2409 0.37 11
301.8224 0.02 1
302.2666 0.18 5
303.2628 0.50 14
304.1794 0.11 3
304.6071 0.04 1
305.2562 0.56 16
306.2682 0.21 6
307.2525 0.89 25
308.2614 0.18 5
309.2630 0.48 14
310.2948 0.33 9
311.2280 0.33 9
312.2790 0.18 5
313.2612 0.29 8
313.7664 0.05 1
314.2902 0.21 6
315.2733 0.46 13
316.3089 0.22 6
317.2815 0.28 8
318.2840 0.23 7
319.2608 0.66 19
320.2545 0.69 20
321.2579 0.48 14
322.1831 0.15 4
323.2485 0.16 5
323.7431 0.03 1
324.2955 0.10 3
325.2159 0.20 6
325.8806 0.05 1
326.3157 0.24 7
327.2234 0.24 7
328.3331 0.12 3
329.2562 0.20 6
330.2674 0.09 3
331.1741 0.23 7
332.2605 0.25 7
333.2387 0.75 21
334.2471 0.07 2
335.2912 0.40 11
336.2102 0.16 5
336.4142 0.07 2
337.2810 0.42 12
337.8016 0.01 0
338.3166 0.26 7
339.3130 0.17 5
340.2309 0.07 2
340.7406 0.02 1
341.3121 0.15 4
341.7150 0.04 1
342.3223 0.09 3
343.2578 0.19 5
344.2590 0.20 6
345.3111 0.36 10
346.2753 0.11 3
347.2528 0.24 7
347.7557 0.05 1
348.3262 0.20 6
349.3155 0.37 11
350.3368 0.21 6
351.2794 0.29 8
352.2843 0.05 1
353.2555 0.10 3
354.3115 0.07 2
355.2042 0.13 4
356.2361 0.11 3
357.2683 0.15 4
358.2913 0.15 4
359.2957 0.42 12
360.3341 0.31 9
361.2843 0.23 7
362.3250 0.36 10
363.3250 0.18 5
364.3282 0.15 4
364.7623 0.03 1
365.2622 0.11 3
365.7771 0.03 1
366.3692 0.11 3
366.6925 0.04 1
367.2791 0.28 8
368.3056 0.10 3
368.5896 0.03 1
369.1030 0.08 2
369.4283 0.05 1
370.3538 0.11 3
371.2869 0.22 6
372.2540 0.13 4
373.2966 0.36 10
374.3337 0.15 4
375.3127 0.20 6
375.7231 0.05 1
376.3445 0.21 6
377.2542 0.11 3
378.3560 0.11 3
378.8365 0.05 1
379.2961 0.14 4
380.3495 0.39 11
381.3351 0.12 3
381.9307 0.01 0
382.3813 0.01 0
383.3145 0.12 3
384.2987 0.21 6
385.2681 0.48 14
386.3130 0.48 14
387.3430 0.25 7
388.3714 0.06 2
389.3093 0.13 4
390.3757 0.08 2
390.9080 0.04 1
391.2592 0.03 1
391.4876 0.02 1
391.9332 0.04 1
392.3108 0.03 1
392.6790 0.03 1
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394.4193 0.04 1
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398.2993 0.16 5
398.7601 0.04 1
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399.7122 0.02 1
400.2336 0.09 3
400.5736 0.04 1
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402.3933 0.20 6
403.3062 0.17 5
403.9110 0.03 1
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405.6957 0.04 1
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406.7547 0.04 1
407.3333 0.05 1
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409.3187 0.08 2
410.2520 0.06 2
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416.3875 0.35 10
417.3765 0.16 5
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429.3806 0.36 10
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463.2741 0.03 1
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525.4369 17.70 504
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558.0634 0.01 0
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564.7952 0.09 3
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567.5007 9.59 273
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578.7693 0.01 0
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580.3868 0.38 11
581.3669 0.11 3
582.4404 2.77 79
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585.3394 0.03 1
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//
