MassBank Record: MSBNK-Kyoto_Univ-CA000080
ACCESSION: MSBNK-Kyoto_Univ-CA000080
RECORD_TITLE: Mytiloxanthin; FAB-EBEB; MS2; m/z: 598.40; [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 and Takashi MAOKA, Isolation of a New Carotenoid, 3,4,3'-Trihydroxy-7',8'-didehydro-beta-carotene (in Japanese), Bulletin of the Japanese Society of Scientific Fisheries, 47, 377-384 (1981). Takashi Maoka, Keiji Hashimoto, Naoshige Akimoto and Yasuhiro Fujiwara, Structures of Five New Carotenoids from the Oyster Crassostrea gigas, J. Nat. Prod., 64, 578-581 (2001).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000080.jpg
CH$NAME: Mytiloxanthin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H54O4
CH$EXACT_MASS: 598.40221
CH$SMILES: CC(C)(C=1C#CC(C)=CC=CC(=CC=CC=C(C)C=CC=C(C)C(=CC(=O)C(C2)(C(CC(O)2)(C)C)C)O)C)CC(CC(C)1)O
CH$IUPAC: InChI=1S/C40H54O4/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(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1
CH$LINK: CAS
50906-61-1
CH$LINK: LIPIDBANK
VCA0008
CH$LINK: INCHIKEY
WSLGBPCJDUQFND-BBPSKTQQSA-N
AC$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 109.1047
MS$FOCUSED_ION: PRECURSOR_M/Z 598.40
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=109.1047). set 999 for peak(m/z=598.4728,rel=1658).
PK$SPLASH: splash10-0532-3940020000-f30410c5bc81a42dea65
PK$NUM_PEAK: 666
PK$PEAK: m/z int. rel.int.
11.9726 0.01 0
14.0040 0.02 0
15.0208 0.14 2
19.0141 0.01 0
21.9035 0.01 0
22.9805 0.07 1
24.0133 0.01 0
24.9854 0.02 0
26.0057 0.15 2
27.0130 1.39 23
28.0249 0.09 1
29.0243 1.50 25
30.0129 0.06 1
31.0084 0.27 4
37.0065 0.09 1
37.3476 0.01 0
38.0032 0.47 8
38.3035 0.01 0
39.0163 3.55 59
39.4445 0.02 0
40.0230 0.41 7
41.0312 9.12 151
42.0220 0.38 6
43.0227 12.32 204
44.0241 0.21 3
45.0283 0.32 5
45.7233 0.01 0
46.9859 0.11 2
49.0096 0.08 1
49.3664 0.01 0
50.0020 0.94 16
51.0145 2.65 44
52.0235 0.95 16
53.0266 5.05 84
54.0376 0.27 4
55.0421 12.12 201
56.0604 0.31 5
57.0561 5.81 96
58.0496 0.03 0
58.3525 0.01 0
59.0453 1.07 18
59.6742 0.01 0
60.1587 0.02 0
60.9646 0.19 3
62.0119 0.66 11
63.0196 2.35 39
63.4796 0.02 0
64.0254 0.55 9
65.0329 3.82 63
66.0346 1.00 17
67.0478 8.67 144
68.0498 0.32 5
69.0302 16.67 276
70.0550 0.20 3
70.5407 0.02 0
71.0401 7.99 133
71.6828 0.01 0
72.0504 0.06 1
72.6839 0.01 0
73.0308 0.11 2
73.5604 0.01 0
74.0054 0.66 11
74.3215 0.03 0
75.0351 1.03 17
76.0110 0.71 12
77.0330 11.45 190
78.0373 2.02 33
79.0421 8.82 146
80.0485 0.94 16
81.0580 8.20 136
82.0345 0.64 11
83.0737 44.07 731
84.0731 0.35 6
84.4189 0.04 1
85.0752 13.65 226
86.0129 0.36 6
86.4155 0.03 0
86.5834 0.02 0
87.0256 0.57 9
88.0381 0.36 6
89.0357 1.64 27
90.0263 0.55 9
91.0572 20.56 341
92.0689 1.53 25
93.0720 8.96 149
94.0652 1.05 17
95.0672 10.59 176
96.0625 0.72 12
96.4978 0.03 0
97.0642 3.88 64
98.0349 0.72 12
99.0545 8.43 140
100.0292 0.10 2
101.0529 0.61 10
101.5052 0.06 1
102.0579 1.45 24
103.0635 4.15 69
104.0571 1.88 31
105.0777 21.70 360
106.0821 1.44 24
107.0883 9.58 159
108.0706 1.47 24
109.1047 60.24 999
110.0606 0.73 12
110.4363 0.03 0
111.0603 6.76 112
112.0673 0.39 6
113.0604 6.74 112
113.5399 0.18 3
114.0722 0.54 9
115.0487 13.35 221
116.0566 4.70 78
116.4502 0.19 3
117.0589 9.92 165
118.0557 1.81 30
119.0739 19.80 328
120.0665 1.22 20
121.0706 7.74 128
122.0375 1.96 33
122.5938 0.08 1
123.0544 4.70 78
124.0398 0.87 14
124.5445 0.09 1
125.0668 5.44 90
125.5175 0.13 2
126.0477 1.02 17
127.0717 10.82 179
128.0451 15.09 250
129.0472 15.93 264
130.0579 5.45 90
131.0626 12.08 200
132.0569 2.73 45
133.0612 8.35 138
134.0507 1.09 18
135.0472 7.28 121
135.5021 0.12 2
136.0565 0.99 16
136.5164 0.03 0
137.0409 6.10 101
137.6128 0.11 2
138.0518 0.73 12
139.0287 3.17 53
140.0551 1.18 20
141.0430 14.47 240
142.0481 10.37 172
143.0543 16.72 277
144.0675 4.91 81
145.0670 13.28 220
146.0558 2.15 36
147.0691 12.19 202
148.0510 1.11 18
149.0812 2.72 45
150.0546 0.71 12
151.0661 4.73 78
152.0488 6.81 113
153.0622 10.37 172
154.0646 4.19 69
155.0769 13.47 223
156.0856 7.48 124
157.0953 15.68 260
158.0969 3.90 65
159.0934 9.17 152
160.0983 1.79 30
161.0935 7.40 123
162.0851 1.42 24
163.0850 3.48 58
164.0932 1.57 26
165.0812 16.55 274
166.0896 5.45 90
167.1032 10.66 177
168.1102 3.97 66
169.1210 12.37 205
170.1250 4.56 76
171.1281 9.53 158
172.1228 2.27 38
173.1273 6.50 108
174.0933 1.61 27
175.0947 24.42 405
176.0878 1.94 32
177.1103 3.69 61
178.0896 8.60 143
179.0954 14.61 242
180.1033 5.58 93
181.1059 12.74 211
182.1001 4.17 69
183.1162 10.70 177
183.5941 0.13 2
184.1117 3.24 54
185.1032 4.94 82
186.1076 1.34 22
187.0898 2.88 48
188.0817 1.43 24
189.0834 6.98 116
190.0644 2.43 40
191.0917 9.52 158
192.0891 5.68 94
193.0917 12.87 213
194.1040 6.35 105
195.1017 13.28 220
196.1060 3.89 65
197.1079 11.19 186
198.1180 2.19 36
199.0980 3.66 61
200.0878 1.18 20
201.0766 3.37 56
202.0735 5.79 96
203.0756 6.38 106
204.0921 2.94 49
205.0907 7.95 132
206.0990 5.86 97
207.1124 11.94 198
208.1079 5.20 86
209.1162 8.90 148
210.1143 2.30 38
211.1221 5.48 91
212.0980 1.15 19
213.1052 3.30 55
214.1237 1.47 24
215.0640 7.14 118
216.1267 3.01 50
217.1266 7.61 126
218.1300 3.48 58
219.1215 8.42 140
220.1321 3.78 63
221.1384 8.32 138
222.1375 2.76 46
223.1478 5.87 97
224.1462 1.81 30
225.1559 3.16 52
225.5872 0.17 3
226.1350 2.06 34
227.1315 2.94 49
228.1394 2.47 41
229.1368 5.93 98
230.1486 2.91 48
231.1546 7.77 129
232.1610 3.79 63
233.1631 7.34 122
234.1649 2.69 45
235.1765 6.06 100
235.6910 1.37 23
236.1777 1.78 30
237.1807 7.39 123
238.1717 1.02 17
239.1522 3.87 64
240.1704 1.27 21
241.1594 3.43 57
242.1566 1.70 28
243.1557 4.96 82
244.1816 2.32 38
245.1674 6.35 105
246.1722 3.26 54
247.1837 6.84 113
248.1736 1.87 31
249.1905 4.43 73
250.1733 1.89 31
251.2003 2.66 44
252.1540 1.75 29
253.1441 2.95 49
254.1580 1.09 18
255.1722 3.80 63
256.1899 1.93 32
257.2017 5.83 97
258.1918 1.96 33
259.1883 4.98 83
260.2271 1.91 32
261.2035 4.98 83
262.1975 1.33 22
263.2059 4.23 70
264.2068 1.06 18
265.1719 2.57 43
266.1890 1.09 18
267.1924 2.97 49
268.2070 1.16 19
269.2141 3.98 66
270.2199 2.08 34
271.2135 3.36 56
272.2010 1.34 22
273.2171 3.80 63
274.2036 1.06 18
275.2219 2.68 44
276.2278 0.92 15
277.2258 1.91 32
278.2241 0.64 11
279.2195 2.23 37
280.2058 0.96 16
281.2285 2.95 49
282.2389 1.43 24
283.2495 3.48 58
284.2037 1.13 19
285.2322 2.49 41
286.2342 0.99 16
287.2333 2.85 47
288.2563 0.68 11
289.2385 2.02 33
290.2195 0.70 12
291.2195 1.62 27
292.1567 1.11 18
293.2457 1.76 29
294.2470 1.05 17
295.2449 1.67 28
296.2384 1.24 21
297.2273 2.32 38
298.2133 0.95 16
299.2201 2.30 38
299.6320 0.10 2
300.2003 0.69 11
301.2312 1.99 33
302.2481 0.48 8
303.2258 1.84 31
304.2606 0.41 7
305.2340 0.93 15
306.2344 0.45 7
307.2383 1.46 24
308.2076 0.52 9
308.6029 0.11 2
309.2071 1.08 18
310.1973 0.59 10
311.2084 1.11 18
311.6214 0.17 3
312.2433 0.65 11
313.2422 1.84 31
314.2222 0.68 11
315.2356 3.44 57
316.2224 0.40 7
317.2410 1.54 26
318.1838 0.36 6
319.2092 0.88 15
320.2158 0.31 5
321.2114 0.86 14
322.2247 0.35 6
323.2018 0.85 14
324.1647 0.38 6
325.2325 1.06 18
326.2466 0.46 8
326.5800 0.13 2
327.2546 1.42 24
328.2802 0.51 8
329.3092 1.34 22
330.2557 0.58 10
331.2533 1.58 26
332.2797 0.56 9
333.2411 1.98 33
334.2949 0.76 13
335.2471 0.93 15
336.2710 0.32 5
337.2331 0.51 8
338.2437 0.30 5
339.2327 0.87 14
340.2743 0.35 6
341.2430 1.17 19
342.2357 0.44 7
343.2445 0.68 11
344.2852 0.21 3
345.2673 1.20 20
346.2925 1.21 20
347.2734 1.73 29
348.2909 1.64 27
349.3150 3.58 59
350.1596 0.24 4
351.2428 0.62 10
352.2595 0.28 5
353.2890 0.54 9
353.6757 0.08 1
354.2773 0.38 6
355.2928 1.01 17
356.2480 0.30 5
356.7336 0.05 1
357.2910 0.80 13
358.1779 0.20 3
359.2626 0.77 13
360.3092 0.87 14
361.3177 0.41 7
362.1495 0.25 4
362.4953 0.04 1
363.2268 0.35 6
364.1879 0.10 2
364.6406 0.05 1
365.2879 0.40 7
366.1961 0.25 4
367.2877 0.53 9
368.2966 0.31 5
369.2961 1.28 21
370.3004 0.12 2
371.3050 0.93 15
372.3288 0.73 12
373.3575 1.24 21
374.3608 0.69 11
375.3245 0.38 6
376.1941 0.07 1
377.2776 0.36 6
377.6590 0.04 1
378.1825 0.14 2
378.4970 0.05 1
379.2664 0.44 7
380.2509 0.16 3
380.7467 0.08 1
381.2808 0.64 11
382.2614 0.17 3
383.3665 0.66 11
384.3506 0.23 4
385.3316 0.90 15
386.3574 0.65 11
387.3387 0.38 6
388.3775 0.19 3
389.2904 0.20 3
390.2800 0.08 1
390.8148 0.03 0
391.3400 0.26 4
391.5858 0.09 1
392.2181 0.12 2
392.6635 0.02 0
393.2544 0.21 3
393.6408 0.06 1
394.3355 0.34 6
395.3209 0.65 11
396.2138 0.16 3
397.3273 0.24 4
398.3323 0.13 2
399.2990 0.59 10
400.3681 1.12 19
401.3655 2.86 47
402.3645 0.64 11
403.1735 0.13 2
404.3486 0.10 2
404.9194 0.03 0
405.3448 0.11 2
406.3171 0.09 1
407.3712 0.27 4
407.6895 0.06 1
408.0222 0.02 0
408.3773 0.11 2
408.6796 0.04 1
409.3708 0.32 5
410.4859 0.15 2
411.3420 0.48 8
412.3742 0.16 3
413.3213 0.45 7
414.3799 0.20 3
415.3924 0.95 16
415.9243 0.04 1
416.3412 0.09 1
417.2388 0.13 2
417.6126 0.03 0
417.8778 0.04 1
418.2564 0.15 2
419.3221 0.20 3
420.1066 0.02 0
420.4342 0.07 1
421.2108 0.12 2
421.4633 0.04 1
422.1984 0.06 1
422.8154 0.08 1
423.3285 0.16 3
423.9615 0.03 0
424.2284 0.04 1
425.3155 0.57 9
426.3803 0.56 9
427.3669 0.74 12
428.3792 0.69 11
429.3739 0.98 16
430.4015 0.22 4
431.3154 0.13 2
432.0201 0.01 0
432.3493 0.01 0
432.6306 0.03 0
432.8112 0.01 0
433.3434 0.22 4
433.9635 0.05 1
434.4606 0.08 1
434.7675 0.04 1
435.3797 0.57 9
436.1246 0.07 1
436.5275 0.05 1
436.7449 0.02 0
437.2965 0.14 2
437.5443 0.16 3
438.2894 0.04 1
439.2680 0.07 1
439.7222 0.03 0
440.5490 0.06 1
440.7889 0.03 0
441.3887 0.28 5
442.3660 0.25 4
443.3674 1.12 19
444.2905 0.39 6
445.2617 1.16 19
445.8585 0.03 0
446.3049 0.08 1
446.5322 0.06 1
446.9162 0.01 0
447.3643 0.22 4
447.9468 0.06 1
448.3694 0.01 0
449.3537 0.06 1
450.0100 0.05 1
450.5206 0.05 1
451.2298 0.10 2
451.4363 0.05 1
452.3473 0.10 2
453.3720 0.40 7
454.0861 0.07 1
454.6482 0.12 2
455.3256 0.31 5
456.4018 0.16 3
457.3484 0.34 6
458.2502 0.08 1
458.8301 0.06 1
459.3508 0.29 5
460.3569 0.12 2
461.3807 0.11 2
461.9608 0.04 1
462.5344 0.09 1
462.9126 0.05 1
463.3453 0.09 1
463.6834 0.04 1
464.2523 0.08 1
464.8149 0.03 0
465.2668 0.13 2
465.5597 0.06 1
465.9837 0.03 0
466.3134 0.04 1
466.7776 0.07 1
467.1537 0.05 1
467.4978 0.07 1
467.9076 0.06 1
468.1588 0.08 1
468.4870 0.07 1
468.8135 0.04 1
469.3818 0.28 5
470.4640 0.35 6
471.3718 2.56 42
472.4125 0.16 3
473.4678 0.23 4
473.6760 0.12 2
474.1868 0.05 1
474.5327 0.08 1
475.3527 0.22 4
476.1791 0.06 1
477.2956 0.16 3
478.3897 0.14 2
478.9728 0.06 1
479.4214 0.20 3
480.3570 0.10 2
481.5347 0.11 2
482.3727 0.15 2
483.9272 0.55 9
484.6196 0.43 7
485.4498 0.25 4
486.1983 0.22 4
486.9004 0.20 3
487.4487 0.16 3
488.5564 0.10 2
489.3324 0.06 1
490.1789 0.11 2
491.3911 0.38 6
491.9427 0.04 1
492.4351 0.18 3
493.4196 0.40 7
494.3708 0.04 1
495.4950 0.19 3
496.3374 0.19 3
497.4137 0.40 7
497.8510 0.09 1
498.3892 0.38 6
499.3951 0.12 2
499.9206 0.06 1
500.5229 0.10 2
501.5099 0.31 5
502.1187 0.15 2
502.6218 0.10 2
503.3541 0.22 4
504.1569 0.13 2
505.4052 0.25 4
506.4518 1.89 31
507.3205 0.13 2
508.2966 0.10 2
508.8769 0.05 1
509.3850 0.15 2
510.1913 0.09 1
511.4466 0.31 5
511.8073 0.09 1
512.4567 1.21 20
513.4508 0.89 15
514.2141 0.07 1
514.5027 0.04 1
515.1409 0.05 1
515.4793 0.08 1
515.8145 0.03 0
516.3677 0.14 2
517.5417 0.10 2
518.4993 0.35 6
519.4857 2.23 37
520.1386 0.03 0
520.7900 0.04 1
521.0556 0.02 0
521.5244 0.06 1
522.0044 0.05 1
522.4828 0.07 1
522.8221 0.08 1
523.7390 0.19 3
524.4399 0.29 5
524.9232 0.18 3
525.4401 0.21 3
526.3859 0.17 3
527.3639 0.14 2
528.0745 0.09 1
528.8268 0.16 3
529.3903 0.14 2
529.9682 0.18 3
530.3572 0.11 2
530.5541 0.05 1
530.8215 0.08 1
531.3626 0.15 2
531.8317 0.10 2
532.2047 0.16 3
532.7795 0.09 1
533.5769 0.10 2
534.0349 0.04 1
534.7250 0.11 2
535.5288 0.20 3
536.1165 0.12 2
536.5153 0.08 1
537.4073 0.23 4
538.3458 0.28 5
539.4125 1.01 17
540.4553 0.21 3
541.3555 0.58 10
542.3968 0.23 4
542.9303 0.06 1
543.2844 0.08 1
543.6111 0.06 1
543.9139 0.02 0
544.3770 0.02 0
544.8560 0.11 2
545.5386 0.07 1
546.7179 0.11 2
547.3861 0.26 4
548.4117 0.06 1
549.2050 0.07 1
549.5431 0.07 1
549.9133 0.03 0
550.1201 0.01 0
550.6201 0.05 1
551.4744 0.20 3
551.9745 0.11 2
552.4345 0.23 4
552.9089 0.10 2
553.5565 0.29 5
554.3741 0.63 10
555.4434 0.66 11
556.3331 0.44 7
561.2476 0.52 9
565.2659 5.65 94
566.1163 0.21 3
567.4087 0.33 5
568.4722 0.34 6
569.4492 0.69 11
572.5519 0.59 10
580.4319 23.65 392
581.4944 3.48 58
583.4482 30.04 498
598.4728 99.97 999
600.4013 15.41 256
602.0320 4.15 69
603.4272 1.55 26
//
