MassBank Record: MSBNK-Kyoto_Univ-CA000081
ACCESSION: MSBNK-Kyoto_Univ-CA000081
RECORD_TITLE: Allenicmytiloxanthin; FAB-EBEB; MS2; m/z: 616.41; [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: 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] CA000081.jpg
CH$NAME: Allenicmytiloxanthin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H56O5
CH$EXACT_MASS: 616.41277
CH$SMILES: C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=C\C(=O)[C@@]1(C[C@H](CC1(C)C)O)C)\O)/C=C/C=C(\C)/C=C=C2[C@](C[C@H](CC2(C)C)O)(C)O
CH$IUPAC: InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)27-40(35,10)45)15-11-12-16-29(2)19-14-20-31(4)34(43)23-36(44)39(9)26-33(42)25-38(39,7)8/h11-21,23,32-33,41-43,45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,34-23-/t22?,32-,33-,39-,40+/m0/s1
CH$LINK: INCHIKEY
WFHXPAQOVQBWGU-WDQQZVJBSA-N
CH$LINK: CHEMSPIDER
9127457
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$FOCUSED_ION: BASE_PEAK 109.0890
MS$FOCUSED_ION: PRECURSOR_M/Z 616.41
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=109.0890). set 999 for peak(m/z=616.4764,rel=2228).
PK$SPLASH: splash10-066r-3920001000-859aae921a44194d371a
PK$NUM_PEAK: 750
PK$PEAK: m/z int. rel.int.
12.9958 0.01 0
14.0124 0.05 1
15.0152 0.17 4
19.0062 0.02 0
22.9728 0.11 2
23.2902 0.01 0
23.9699 0.01 0
25.0035 0.03 1
26.0118 0.31 7
27.0114 1.59 35
28.0213 0.21 5
29.0206 1.68 37
30.0180 0.04 1
31.0037 0.36 8
33.0165 0.01 0
36.0171 0.02 0
37.0073 0.22 5
38.0023 0.62 14
38.4095 0.01 0
39.0127 4.33 96
39.5930 0.01 0
40.0189 0.55 12
41.0258 7.61 170
42.0086 0.41 9
43.0147 21.50 479
44.0071 0.21 5
45.0191 0.32 7
45.9986 0.02 0
46.9858 0.05 1
48.9797 0.07 2
50.0061 1.27 28
50.4354 0.02 0
51.0096 2.58 57
51.4521 0.02 0
52.0178 0.89 20
53.0272 4.36 97
54.0303 0.30 7
55.0389 9.52 212
56.0396 0.33 7
57.0565 3.89 87
58.0542 0.18 4
59.0407 1.37 31
60.0530 0.03 1
61.0228 0.33 7
62.0144 0.74 16
63.0202 2.43 54
63.4256 0.04 1
64.0151 0.56 12
65.0282 3.59 80
66.0417 1.03 23
66.4397 0.02 0
67.0429 6.52 145
67.5647 0.02 0
68.0518 0.43 10
69.0275 14.13 315
70.0429 0.27 6
71.0375 5.53 123
72.0461 0.08 2
73.0232 0.16 4
74.0127 0.69 15
75.0147 1.25 28
75.9886 0.86 19
76.3643 0.04 1
77.0261 9.88 220
78.0274 1.98 44
79.0384 8.36 186
80.0380 1.10 25
81.0538 6.30 140
81.6224 0.02 0
82.0460 0.77 17
83.0625 31.18 695
83.6893 0.01 0
84.0509 0.39 9
85.0649 8.37 187
86.0317 0.29 6
87.0254 3.70 82
88.0204 0.21 5
89.0165 1.69 38
89.4759 0.16 4
90.0328 0.66 15
91.0449 17.67 394
92.0429 1.91 43
93.0626 8.93 199
94.0530 1.14 25
95.0554 10.25 228
96.0540 0.99 22
97.0518 3.91 87
98.0239 0.51 11
99.0413 5.77 129
100.0232 0.23 5
101.0224 0.75 17
102.0377 1.60 36
103.0438 3.50 78
104.0589 1.83 41
105.0605 18.09 403
106.0668 1.88 42
107.0737 9.03 201
107.5537 0.10 2
108.0667 1.40 31
109.0890 44.83 999
110.0681 1.05 23
110.5724 0.08 2
111.0445 5.12 114
112.0297 0.31 7
113.0422 4.90 109
113.9936 0.46 10
115.0366 11.79 263
116.0527 4.03 90
117.0504 9.13 203
118.0525 1.91 43
119.0605 16.62 370
120.0455 1.55 35
121.0565 8.52 190
122.0358 1.84 41
123.0410 5.23 117
124.0289 0.86 19
125.0574 6.30 140
126.0335 1.19 27
127.0532 8.74 195
128.0291 13.85 309
129.0354 13.56 302
130.0475 4.57 102
131.0434 11.86 264
132.0566 2.94 66
133.0579 9.30 207
134.0355 2.08 46
135.0393 7.85 175
135.5564 0.12 3
136.0266 1.45 32
137.0239 6.09 136
138.0166 1.20 27
138.4485 0.05 1
139.0287 3.72 83
140.0435 0.97 22
141.0253 11.42 254
142.0394 8.79 196
143.0457 14.36 320
144.0471 4.59 102
145.0571 14.49 323
146.0428 2.55 57
147.0535 9.64 215
148.0427 1.40 31
149.0584 4.48 100
150.0362 0.83 18
150.4677 0.22 5
151.0539 4.45 99
152.0441 5.93 132
153.0518 9.27 207
154.0470 3.86 86
155.0656 11.41 254
156.0807 7.39 165
157.0817 13.95 311
158.0836 4.20 94
159.0773 11.37 253
160.0765 2.51 56
161.0750 8.78 196
162.0819 1.87 42
163.0685 3.73 83
163.5189 0.18 4
164.0742 1.13 25
165.0700 12.16 271
166.0865 3.52 78
167.0900 11.75 262
167.5465 0.21 5
168.0990 3.10 69
169.1073 10.24 228
170.1148 4.15 92
171.1262 8.55 191
172.1154 3.17 71
173.1160 6.71 150
174.0961 2.45 55
175.0875 17.28 385
176.0858 1.86 41
177.1031 3.14 70
178.0845 5.31 118
179.0987 9.58 213
180.1060 3.54 79
181.1033 8.60 192
182.1166 3.54 79
183.1106 9.76 217
184.1084 2.70 60
185.1099 5.98 133
186.1259 1.81 40
187.0950 3.83 85
188.0830 1.30 29
189.0779 5.11 114
190.0734 1.58 35
191.0850 4.47 100
192.0894 3.37 75
193.1022 8.73 195
194.0971 3.52 78
195.1065 8.47 189
196.1026 3.05 68
197.1117 8.80 196
198.1058 2.19 49
199.0990 4.92 110
199.5532 0.14 3
200.1113 1.23 27
201.1087 3.62 81
202.0850 3.32 74
203.0773 4.11 92
204.0748 1.52 34
205.0853 4.74 106
206.1056 2.77 62
207.1032 5.86 131
208.1138 2.82 63
209.1077 6.46 144
209.6236 0.15 3
210.1318 1.93 43
211.1174 6.09 136
211.5605 0.23 5
212.1207 1.21 27
213.1073 4.06 90
214.1100 0.97 22
214.4662 0.23 5
215.0960 4.01 89
216.0950 1.69 38
217.1227 3.81 85
218.1524 1.65 37
219.1246 4.35 97
220.1240 1.91 43
221.1395 5.34 119
222.1382 1.95 43
223.1546 4.33 96
223.6175 0.11 2
224.1684 1.52 34
225.1496 3.16 70
226.1391 1.49 33
227.1401 2.64 59
228.1289 1.25 28
229.1339 3.03 68
230.1282 1.29 29
231.1624 2.72 61
232.1639 2.00 45
233.1832 7.10 158
234.1840 1.08 24
235.1947 3.74 83
236.1952 1.08 24
237.1851 6.02 134
238.1722 0.79 18
239.1755 2.59 58
240.1902 0.66 15
241.1721 1.78 40
241.6893 0.10 2
242.2034 0.87 19
243.1672 2.07 46
244.1597 1.06 24
244.5449 0.12 3
245.1716 2.26 50
246.1776 2.20 49
247.1870 2.87 64
248.1700 1.04 23
249.1802 2.62 58
250.1749 1.37 31
251.1890 1.63 36
252.1338 0.96 21
252.6119 0.13 3
253.1961 1.93 43
254.1907 0.43 10
255.1824 2.55 57
255.6800 0.06 1
256.1745 0.73 16
257.1827 1.97 44
258.1977 0.97 22
259.1685 2.23 50
260.2318 0.69 15
261.1921 2.16 48
262.2074 0.75 17
263.1943 2.39 53
264.1626 0.56 12
265.1882 1.36 30
266.1666 0.39 9
267.1786 1.49 33
268.2148 0.65 14
268.5692 0.10 2
269.1972 1.38 31
270.2022 0.90 20
271.1773 1.73 39
272.2211 0.76 17
273.2158 2.17 48
274.1806 0.58 13
275.1807 1.65 37
275.7303 0.12 3
276.2146 0.58 13
277.1850 1.32 29
278.1414 0.53 12
279.2064 0.82 18
280.1819 0.36 8
280.4448 0.15 3
281.1935 1.19 27
282.1959 0.56 12
283.1873 1.11 25
284.2094 0.35 8
284.5219 0.11 2
285.2237 1.40 31
286.2048 0.89 20
287.1942 1.05 23
288.2284 0.31 7
289.1960 0.98 22
290.1717 0.36 8
291.1924 1.07 24
292.1718 0.45 10
293.1850 0.85 19
293.7301 0.06 1
294.2257 0.23 5
295.1819 0.68 15
295.6217 0.08 2
296.2663 0.26 6
296.5430 0.06 1
297.2141 0.98 22
298.1890 0.85 19
299.2121 1.65 37
300.1875 0.42 9
301.1854 1.31 29
302.1820 0.41 9
302.6188 0.10 2
303.2045 0.81 18
304.1984 0.15 3
304.5713 0.05 1
305.1909 0.72 16
306.1340 0.21 5
307.1814 0.66 15
308.1473 0.92 21
309.1519 2.06 46
310.1616 1.51 34
311.2596 0.90 20
312.1832 0.43 10
312.6049 0.05 1
313.2031 0.57 13
314.2602 0.21 5
315.1923 1.19 27
315.7571 0.03 1
316.2113 0.33 7
317.1840 0.59 13
317.7603 0.07 2
318.2275 0.36 8
318.5566 0.06 1
319.2247 0.37 8
320.1305 0.09 2
321.1248 0.41 9
322.1435 0.11 2
323.2282 0.38 8
324.1444 0.26 6
324.6155 0.01 0
325.2087 0.68 15
325.6525 0.04 1
326.2105 0.25 6
327.2029 0.48 11
328.1649 0.22 5
328.4947 0.12 3
329.2139 0.75 17
329.6613 0.09 2
330.2197 0.27 6
331.2466 0.79 18
332.2142 0.11 2
333.2141 0.42 9
334.2658 0.39 9
335.1936 0.34 8
336.1555 0.17 4
336.6324 0.01 0
337.1562 0.26 6
337.6493 0.02 0
338.2505 0.11 2
338.6889 0.01 0
339.1919 0.22 5
340.2076 0.21 5
340.6769 0.03 1
341.2252 0.34 8
341.6555 0.06 1
342.2611 0.20 4
342.7041 0.06 1
343.2308 0.56 12
343.8253 0.07 2
344.2701 0.30 7
345.2595 0.34 8
346.1798 0.38 8
347.2453 0.71 16
348.2321 0.24 5
349.2545 0.45 10
350.1899 0.13 3
351.2691 0.52 12
351.6514 0.10 2
352.3113 0.29 6
353.2666 0.45 10
354.3221 0.09 2
354.7240 0.02 0
355.2228 0.19 4
355.8024 0.07 2
356.2189 0.20 4
357.2863 0.38 8
358.2552 0.15 3
359.1630 0.18 4
359.4102 0.17 4
359.6702 0.05 1
360.2712 0.26 6
361.2778 0.23 5
361.6818 0.04 1
362.2636 0.14 3
363.2721 0.34 8
364.3520 0.22 5
365.2622 0.61 14
366.3375 0.33 7
367.3094 0.92 21
368.2136 0.05 1
369.2619 0.56 12
370.2645 0.17 4
370.6955 0.04 1
371.3315 0.28 6
372.2565 0.23 5
373.2850 0.43 10
373.8938 0.05 1
374.3459 0.13 3
375.2552 0.45 10
376.2793 0.07 2
377.3876 0.16 4
377.7657 0.05 1
378.2876 0.19 4
379.2410 0.31 7
379.5949 0.06 1
379.8260 0.02 0
380.3578 0.18 4
381.2614 0.69 15
381.7092 0.09 2
381.8870 0.04 1
382.3381 0.17 4
383.2710 0.35 8
383.6543 0.05 1
384.3171 0.13 3
384.9134 0.10 2
385.3481 0.29 6
386.3484 0.14 3
387.2924 0.17 4
387.9745 0.03 1
388.3027 0.08 2
388.5549 0.04 1
389.2485 0.14 3
390.1911 0.15 3
391.2924 0.27 6
392.3809 0.18 4
393.3094 0.29 6
394.3302 0.19 4
394.8561 0.04 1
395.3302 0.35 8
396.1700 0.06 1
397.4178 0.11 2
398.2999 0.31 7
398.6706 0.06 1
399.3230 0.73 16
400.2734 0.14 3
400.7818 0.01 0
401.3178 0.67 15
402.2732 0.23 5
402.7234 0.06 1
403.2709 0.25 6
403.6775 0.08 2
404.2849 0.17 4
405.3476 0.18 4
406.2436 0.06 1
406.5822 0.04 1
406.8398 0.01 0
407.3065 0.14 3
408.3194 0.05 1
409.2303 0.15 3
410.1574 0.04 1
411.3166 0.15 3
411.9926 0.01 0
412.3542 0.03 1
413.2671 0.29 6
414.1347 0.03 1
415.3641 0.22 5
415.9464 0.06 1
416.2206 0.02 0
416.6115 0.03 1
417.2084 0.14 3
417.7529 0.05 1
418.3346 0.22 5
419.3393 0.59 13
419.8174 0.07 2
420.2729 0.12 3
420.6765 0.07 2
421.3864 0.05 1
421.9473 0.03 1
423.2297 0.13 3
424.2139 0.06 1
424.8026 0.07 2
425.2469 0.11 2
426.3043 0.05 1
427.2774 0.24 5
427.9604 0.04 1
428.2686 0.12 3
428.5703 0.05 1
429.3360 0.23 5
429.8536 0.03 1
430.1619 0.14 3
430.4182 0.06 1
431.2863 0.19 4
432.2260 0.21 5
432.7047 0.02 0
433.3669 0.27 6
434.3099 0.27 6
435.2844 0.38 8
435.9945 0.05 1
436.2717 0.07 2
437.1716 0.08 2
437.3921 0.06 1
437.6726 0.02 0
438.5288 0.01 0
439.0072 0.04 1
439.5229 0.03 1
440.2982 0.06 1
441.2179 0.13 3
441.5293 0.05 1
442.1847 0.01 0
442.4686 0.02 0
442.7298 0.02 0
443.3674 0.34 8
444.2354 0.14 3
444.5113 0.10 2
445.2447 0.31 7
446.3677 0.29 6
447.3058 0.42 9
448.3364 0.29 6
448.7000 0.05 1
449.3477 0.18 4
450.3461 0.06 1
450.8088 0.04 1
451.4453 0.11 2
451.6353 0.04 1
452.3692 0.08 2
453.2477 0.10 2
453.7187 0.02 0
454.2318 0.02 0
455.2177 0.11 2
456.1696 0.03 1
456.5237 0.08 2
457.3310 0.22 5
457.8168 0.04 1
458.3919 0.16 4
459.0418 0.09 2
459.5325 0.12 3
460.3092 0.17 4
460.6732 0.07 2
461.3346 0.78 17
462.2740 0.65 14
463.2800 2.52 56
464.1187 0.09 2
464.4715 0.02 0
465.3006 0.12 3
466.5914 0.04 1
467.3589 0.04 1
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467.8987 0.01 0
468.5377 0.05 1
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471.3980 0.32 7
472.2773 0.13 3
473.3529 0.23 5
473.8770 0.05 1
474.3459 0.11 2
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475.5776 0.05 1
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477.2556 0.17 4
477.7701 0.04 1
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478.8479 0.01 0
479.3316 0.05 1
480.2797 0.07 2
480.8268 0.02 0
481.3836 0.06 1
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482.4536 0.05 1
483.2557 0.10 2
483.4521 0.05 1
483.8890 0.06 1
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485.3424 0.08 2
485.7419 0.06 1
486.3705 0.04 1
487.3645 0.17 4
489.3252 0.96 21
490.3015 0.13 3
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491.3138 0.05 1
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494.2062 0.07 2
494.5377 0.04 1
495.0399 0.06 1
495.4332 0.06 1
496.0476 0.07 2
497.4390 0.18 4
498.0632 0.06 1
498.3558 0.05 1
498.8077 0.04 1
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499.9950 0.04 1
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500.7322 0.07 2
501.1966 0.16 4
501.5684 0.15 3
502.1790 0.18 4
502.6207 0.09 2
503.2021 0.15 3
503.8338 0.06 1
504.4803 0.07 2
504.9025 0.04 1
505.6611 0.11 2
506.3449 0.15 3
506.8046 0.09 2
507.2156 0.03 1
507.5161 0.03 1
507.9580 0.07 2
508.4438 0.07 2
508.9815 0.15 3
509.4364 0.11 2
509.8507 0.03 1
510.3300 0.13 3
510.8825 0.05 1
511.2059 0.05 1
511.5666 0.04 1
511.8250 0.04 1
512.3547 0.07 2
512.7594 0.01 0
513.3802 0.23 5
514.3098 0.19 4
515.4053 0.45 10
515.6718 0.12 3
516.4033 0.29 6
517.2925 0.14 3
517.6550 0.07 2
517.9379 0.02 0
518.4955 0.12 3
519.4644 0.13 3
520.1586 0.07 2
520.5717 0.05 1
521.0172 0.11 2
521.3553 0.11 2
521.7083 0.12 3
522.3278 0.04 1
522.7684 0.08 2
523.2953 0.15 3
523.8076 0.05 1
524.4077 0.61 14
525.1591 0.02 0
525.5397 0.08 2
526.0813 0.05 1
526.2798 0.03 1
526.6990 0.07 2
527.2834 0.08 2
527.7267 0.05 1
528.0710 0.10 2
528.5906 0.06 1
529.1508 0.04 1
529.6526 0.11 2
530.4142 0.61 14
531.0849 0.08 2
531.5137 0.22 5
531.9587 0.09 2
532.5466 0.13 3
533.4806 0.05 1
534.2927 0.05 1
534.6794 0.09 2
535.3584 0.08 2
535.8636 0.05 1
536.4127 0.29 6
536.8140 0.02 0
537.4086 0.43 10
538.4175 0.03 1
539.4575 0.09 2
539.9677 0.09 2
540.3983 0.08 2
541.2985 0.12 3
542.2119 0.12 3
543.4291 0.41 9
544.1946 0.18 4
544.4612 0.22 5
545.1032 0.06 1
546.1224 0.07 2
547.4537 0.13 3
548.0211 0.02 0
548.3203 0.05 1
548.7592 0.09 2
549.2827 0.07 2
550.0095 0.08 2
550.8989 0.07 2
551.5964 0.10 2
552.2208 0.08 2
552.9769 0.09 2
553.9055 0.14 3
554.3755 0.06 1
554.7968 0.03 1
555.4896 0.07 2
555.9498 0.04 1
556.4085 0.27 6
557.3942 0.29 6
558.3734 0.40 9
559.4177 0.15 3
560.1547 0.07 2
560.8412 0.08 2
561.3651 0.05 1
561.6871 0.04 1
562.1411 0.06 1
562.4258 0.09 2
562.7545 0.04 1
563.0229 0.02 0
563.5778 0.08 2
564.2758 0.11 2
565.3140 0.28 6
566.0202 0.04 1
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580.1216 1.80 40
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598.6416 32.17 717
599.6514 2.06 46
601.5223 4.08 91
602.6356 0.65 14
616.4764 99.97 999
618.5623 3.50 78
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622.2875 0.26 6
623.9093 0.20 4
//
