MassBank Record: MSBNK-Kyoto_Univ-CA000088
ACCESSION: MSBNK-Kyoto_Univ-CA000088
RECORD_TITLE: Deoxymyxol 2'-(2,4-di-O-methyl-fucoside); FAB-EBEB; MS2; m/z: 742.52; [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: Shinichi Takaichi, Takashi Maoka and Kazumori Masamtoto, Myxoxanthophyll in Synechocystis sp. PCC 6803 is Myxol 2'-Dimethyl-Fucoside, (3R,2'S)-Myxol 2'-(2,4-di-O-Methyl-?-L-Fucoside), not Rhamnoside, Plant Cell Physiol, 42, 756-762 (2001).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000088.jpg
CH$NAME: Deoxymyxol 2'-(2,4-di-O-methyl-fucoside)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C48H70O6
CH$EXACT_MASS: 742.51724
CH$SMILES: C(C=CC=C(C)C=CC=C(C=CC(C(C)(C)O)OC(C(OC)2)OC(C)C(OC)C2O)C)(C)=CC=CC=C(C=CC=C(C)C=CC(C1(C)C)=C(C)CCC1)C
CH$IUPAC: InChI=1S/C48H70O6/c1-34(20-14-15-21-35(2)23-17-26-37(4)29-31-41-39(6)28-19-33-47(41,8)9)22-16-24-36(3)25-18-27-38(5)30-32-42(48(10,11)50)54-46-45(52-13)43(49)44(51-12)40(7)53-46/h14-18,20-27,29-32,40,42-46,49-50H,19,28,33H2,1-13H3/b15-14+,22-16+,23-17+,25-18+,31-29+,32-30+,34-20+,35-21+,36-24+,37-26+,38-27+/t40?,42-,43?,44?,45?,46?/m0/s1
CH$LINK: INCHIKEY
BLYISYDKTSMYSK-NDJOJQGSSA-N
AC$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 73.0738
MS$FOCUSED_ION: PRECURSOR_M/Z 742.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=73.0738). set 999 for peak(m/z=742.7093,rel=6675).
PK$SPLASH: splash10-0006-6910011600-c56d54e744306679833f
PK$NUM_PEAK: 923
PK$PEAK: m/z int. rel.int.
0.5449 0.01 1
1.3953 0.03 2
2.2512 0.01 1
5.8750 0.02 1
7.1814 0.01 1
14.0240 0.02 1
15.0215 0.10 7
15.8863 0.01 1
18.1039 0.02 1
18.9908 0.01 1
22.3941 0.04 3
22.9996 0.10 7
25.0096 0.01 1
25.3708 0.01 1
26.0158 0.05 3
27.0214 0.34 23
28.0310 0.05 3
29.0259 0.43 29
29.9856 0.02 1
31.0248 0.13 9
31.4797 0.01 1
33.0306 0.47 31
33.3879 0.01 1
37.0072 0.01 1
37.9746 0.04 3
39.0257 0.59 39
40.0467 0.13 9
40.6854 0.01 1
41.0441 1.88 126
41.6269 0.01 1
42.0343 0.08 5
43.0352 1.89 126
44.0156 0.05 3
45.0402 2.37 158
47.0416 0.03 2
49.0315 0.01 1
50.0299 0.09 6
50.6992 0.02 1
51.0267 0.48 32
52.0313 0.10 7
53.0422 0.94 63
54.0538 0.12 8
55.0574 2.93 196
56.0416 0.11 7
57.0524 1.39 93
57.5812 0.01 1
58.0674 0.09 6
59.0608 8.44 564
59.6885 0.03 2
60.0363 0.21 14
61.0383 0.32 21
62.0323 0.07 5
63.0341 0.30 20
63.4373 0.02 1
64.0359 0.08 5
65.0473 0.52 35
66.0529 0.20 13
66.5056 0.01 1
67.0631 1.09 73
67.9987 0.05 3
69.0742 3.97 265
70.0629 0.08 5
70.5429 0.02 1
71.0601 3.66 244
72.0657 1.07 71
73.0738 14.96 999
74.0263 0.38 25
74.4541 0.02 1
75.0557 7.46 498
75.4790 0.04 3
76.0582 0.14 9
77.0489 2.02 135
77.5170 0.03 2
78.0571 0.52 35
78.4880 0.03 2
79.0671 2.16 144
80.0604 0.23 15
80.4927 0.01 1
81.0836 2.95 197
81.6208 0.01 1
82.0490 0.25 17
83.0614 2.18 146
84.0518 0.04 3
84.4865 0.01 1
85.0484 3.80 254
86.0877 0.03 2
87.0538 4.74 317
88.0273 0.15 10
89.0693 6.44 430
90.0597 0.10 7
91.0658 4.93 329
92.0632 0.46 31
93.0828 3.05 204
94.0807 0.31 21
95.0991 3.52 235
96.0990 0.04 3
97.0882 2.55 170
98.0749 0.15 10
99.0656 13.69 914
99.9870 0.06 4
100.4435 0.02 1
101.0854 9.05 604
102.0906 0.93 62
102.5211 0.03 2
103.0848 3.16 211
103.6874 0.01 1
104.0862 0.27 18
105.0981 7.16 478
106.1072 0.36 24
107.1118 2.66 178
108.0850 0.13 9
109.1206 1.53 102
110.0590 0.03 2
111.0802 2.54 170
111.8990 0.06 4
112.1491 0.03 2
113.0880 0.71 47
114.1047 0.22 15
115.0979 5.89 393
116.0997 0.74 49
117.0897 2.63 176
117.7030 0.03 2
118.1122 0.46 31
119.1109 6.76 451
120.1062 0.50 33
120.6217 0.02 1
121.1170 2.52 168
121.5578 0.03 2
122.1381 0.14 9
123.1403 0.83 55
124.0855 0.07 5
125.0788 2.80 187
126.1411 0.16 11
127.0857 0.98 65
128.0768 2.91 194
129.0920 4.54 303
130.0793 1.18 79
131.0906 7.05 471
132.1034 0.66 44
133.1107 4.09 273
134.1090 0.38 25
135.1263 0.72 48
136.0485 0.14 9
137.1283 0.76 51
138.0407 0.05 3
138.3715 0.03 2
139.0476 0.37 25
139.5533 0.02 1
140.1000 0.13 9
140.4494 0.05 3
141.0903 2.24 150
141.5496 0.04 3
142.0924 2.20 147
143.0834 11.39 761
144.1006 1.56 104
145.1049 4.91 328
146.1053 0.35 23
146.5624 0.06 4
147.1141 1.40 93
148.0581 0.14 9
149.1192 0.32 21
150.0601 0.09 6
151.1344 0.10 7
152.0686 0.85 57
153.0880 1.25 83
154.1157 0.56 37
155.1123 2.48 166
156.1064 1.62 108
157.1033 8.56 572
158.1320 0.82 55
159.1257 2.71 181
160.1024 0.25 17
161.1433 1.41 94
161.6624 0.02 1
162.1564 0.15 10
163.1669 0.34 23
164.1150 0.12 8
165.1111 1.86 124
166.1155 0.59 39
166.6371 0.08 5
167.1227 1.51 101
168.1126 0.85 57
168.5678 0.05 3
169.1454 2.85 190
170.1536 0.92 61
170.4893 0.07 5
171.1555 2.21 148
172.1364 0.29 19
172.7158 0.08 5
173.1712 1.26 84
174.1611 0.26 17
175.1557 6.47 432
176.1437 0.27 18
176.4940 0.07 5
177.1968 0.81 54
178.1517 1.22 81
179.1680 1.45 97
180.1705 0.58 39
180.6433 0.04 3
181.1775 1.70 114
181.7174 0.02 1
182.1840 0.69 46
183.1785 2.35 157
184.1628 0.49 33
185.2030 1.39 93
186.0248 0.11 7
186.5724 0.02 1
187.1958 0.75 50
187.7198 0.03 2
188.2274 0.10 7
189.1472 0.59 39
190.1268 0.25 17
191.1238 0.64 43
191.6197 0.03 2
192.1455 0.66 44
193.1421 1.47 98
194.1320 0.82 55
194.6217 0.03 2
195.1653 2.17 145
196.1548 0.62 41
196.6581 0.04 3
197.1654 2.13 142
198.1377 0.22 15
199.1739 0.74 49
200.1773 0.34 23
201.1683 0.51 34
202.0892 0.47 31
203.1711 0.87 58
204.1249 0.24 16
205.1391 0.62 41
206.1017 0.46 31
207.1639 1.44 96
208.1408 0.46 31
208.5527 0.08 5
209.1726 1.91 128
210.2032 0.32 21
211.1763 0.94 63
212.1894 0.22 15
213.1618 0.48 32
213.7440 0.04 3
214.3001 0.09 6
215.1459 0.53 35
215.6234 0.09 6
216.1237 0.22 15
216.6524 0.04 3
217.1304 0.40 27
217.5728 0.05 3
218.2017 0.22 15
219.1775 0.67 45
220.1614 0.30 20
221.1667 0.98 65
222.1460 0.25 17
222.7123 0.03 2
223.2014 0.65 43
224.1819 0.27 18
224.5939 0.02 1
225.1893 0.46 31
226.1992 0.23 15
227.2248 0.44 29
227.6223 0.05 3
228.1619 0.19 13
228.5539 0.06 4
229.1677 0.37 25
230.1873 0.19 13
231.2036 0.44 29
232.2034 0.34 23
233.1771 0.63 42
234.1892 0.22 15
235.1886 0.84 56
236.2683 0.19 13
237.2212 0.53 35
238.2544 0.19 13
239.1967 0.38 25
239.5890 0.10 7
240.2176 0.16 11
241.2160 0.65 43
241.7117 0.02 1
242.2188 0.21 14
242.6631 0.02 1
243.2640 0.52 35
244.1589 0.16 11
245.2070 0.51 34
245.6786 0.05 3
246.2307 0.19 13
247.1937 0.50 33
248.2604 0.14 9
249.2496 0.38 25
250.2593 0.16 11
250.7290 0.02 1
251.3038 0.33 22
252.1730 0.16 11
253.2605 0.43 29
254.2164 0.16 11
255.2321 0.36 24
256.2845 0.23 15
257.2092 0.28 19
257.7051 0.04 3
258.1648 0.11 7
259.1860 0.28 19
260.2382 0.14 9
261.2449 0.32 21
262.3095 0.13 9
263.2364 0.27 18
263.7719 0.03 2
264.2519 0.10 7
265.2736 0.24 16
265.7231 0.04 3
266.2784 0.16 11
267.1913 0.53 35
268.2815 0.18 12
268.6642 0.03 2
269.2894 0.49 33
270.1725 0.14 9
271.2273 0.26 17
272.2806 0.15 10
272.7929 0.01 1
273.3324 0.17 11
274.2554 0.13 9
275.2558 0.32 21
275.8112 0.23 15
276.1776 0.09 6
276.6154 0.02 1
277.2424 0.12 8
278.3401 0.12 8
279.3185 0.16 11
279.7740 0.03 2
280.2296 0.10 7
281.2607 0.22 15
282.2768 0.15 10
283.2642 0.29 19
284.2442 0.18 12
284.7141 0.02 1
285.2903 0.17 11
286.1898 0.08 5
286.5980 0.02 1
287.2539 0.18 12
288.1733 0.09 6
288.6960 0.01 1
289.2517 0.16 11
290.2879 0.07 5
290.6366 0.01 1
291.3070 0.22 15
292.2237 0.09 6
293.2763 0.33 22
294.2847 0.16 11
295.2352 0.07 5
295.7863 0.01 1
296.3490 0.08 5
297.1720 0.11 7
297.4069 0.05 3
297.8222 0.02 1
298.3416 0.09 6
299.3147 0.12 8
299.8692 0.02 1
300.1755 0.04 3
301.3043 0.08 5
302.3307 0.10 7
303.3651 0.13 9
304.3687 0.05 3
305.3707 0.28 19
306.2700 0.06 4
307.2939 0.13 9
308.3045 0.05 3
309.3367 0.09 6
310.4160 0.03 2
311.3574 0.06 4
312.0267 0.04 3
313.2546 0.09 6
314.2630 0.11 7
315.2775 0.09 6
316.2761 0.07 5
316.8831 0.04 3
317.3072 0.08 5
318.2938 0.10 7
319.3079 0.23 15
320.3048 0.18 12
321.2843 0.15 10
321.6817 0.08 5
322.2836 0.09 6
323.3085 0.10 7
323.5930 0.04 3
324.0160 0.02 1
324.3474 0.07 5
324.7158 0.04 3
325.4527 0.06 4
326.3712 0.06 4
326.7417 0.02 1
327.2703 0.06 4
328.2945 0.06 4
328.9365 0.03 2
329.3619 0.10 7
330.1641 0.10 7
330.7439 0.03 2
331.3472 0.22 15
331.7768 0.02 1
332.3392 0.04 3
332.8900 0.06 4
333.4194 0.13 9
334.3045 0.14 9
334.6640 0.03 2
335.3969 0.25 17
335.8914 0.01 1
336.4328 0.03 2
337.1562 0.03 2
338.2415 0.05 3
338.5721 0.02 1
339.2449 0.09 6
339.8866 0.02 1
341.4912 0.05 3
342.3015 0.04 3
343.3685 0.10 7
344.3144 0.02 1
344.7726 0.03 2
345.3152 0.11 7
345.6992 0.04 3
346.2595 0.22 15
346.6063 0.05 3
347.3156 0.13 9
348.3544 0.06 4
349.2639 0.06 4
349.6267 0.02 1
350.0796 0.01 1
350.4796 0.02 1
351.2975 0.09 6
352.2469 0.01 1
353.3475 0.08 5
354.4641 0.03 2
355.3023 0.12 8
355.7852 0.02 1
356.1229 0.05 3
356.4429 0.06 4
357.1949 0.08 5
357.4542 0.04 3
358.3930 0.08 5
359.3968 0.12 8
360.3851 0.15 10
361.3815 0.05 3
362.2306 0.07 5
363.3591 0.03 2
364.2774 0.13 9
366.3333 0.04 3
367.3817 0.04 3
368.3518 0.05 3
369.2180 0.05 3
369.9370 0.01 1
370.4104 0.06 4
371.3791 0.13 9
372.3892 0.10 7
373.3661 0.06 4
373.6178 0.04 3
373.9598 0.01 1
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375.3362 0.02 1
375.8908 0.04 3
376.3470 0.02 1
377.3994 0.04 3
377.8539 0.01 1
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381.2939 0.06 4
381.6364 0.01 1
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383.4144 0.06 4
384.4070 0.07 5
385.3979 0.20 13
386.4736 0.13 9
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393.3481 0.02 1
394.0918 0.04 3
394.5377 0.02 1
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395.3308 0.03 2
396.4764 0.08 5
397.3618 0.13 9
398.5137 0.03 2
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399.4685 0.11 7
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418.5002 0.08 5
419.5256 0.01 1
420.4109 0.04 3
421.4030 0.05 3
421.9307 0.03 2
422.4485 0.04 3
423.1345 0.02 1
423.5200 0.03 2
424.0281 0.05 3
424.4592 0.10 7
425.5922 0.07 5
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426.8758 0.01 1
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428.4266 0.07 5
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430.4230 0.14 9
430.9019 0.02 1
431.1948 0.02 1
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436.5164 0.02 1
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492.5543 0.38 25
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506.4651 0.08 5
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508.5301 5.81 388
509.5448 11.13 743
510.6609 0.29 19
511.1098 0.14 9
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512.5897 0.04 3
513.1121 0.02 1
513.8690 0.08 5
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516.2135 0.03 2
516.5255 0.02 1
517.7437 0.05 3
518.1968 0.02 1
518.7652 0.03 2
519.3734 0.06 4
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522.1505 0.06 4
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550.5462 0.59 39
551.6106 4.16 278
552.5975 0.74 49
554.0582 0.07 5
554.7766 0.01 1
555.2383 0.01 1
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//
system version 2.2.6-SNAPSHOT