MassBank Record: MSBNK-Kyoto_Univ-CA000006
ACCESSION: MSBNK-Kyoto_Univ-CA000006
RECORD_TITLE: 8'-Apoalloxanthin; FAB-EBEB; MS2; m/z: 430.29; [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, A New Apocarotenoid From Marine Shellfish, J. Nat. Prod., 60, 616-617 (1997).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000006.jpg
CH$NAME: 8'-Apoalloxanthin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C30H38O2
CH$EXACT_MASS: 430.28718
CH$SMILES: C(C)(=CC=CC=C(C)C=CC=C(C)C=O)C=CC=C(C#CC(=C(C)1)C(C)(C)CC(C1)O)C
CH$IUPAC: InChI=1S/C30H38O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-17,22,28,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,23-12+,24-13+,25-16+,26-17+/t28-/m1/s1
CH$LINK: INCHIKEY
IKHXVHBELYIQOW-BDQJDLMXSA-N
AC$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 415.2741
MS$FOCUSED_ION: PRECURSOR_M/Z 430.29
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=415.2741). set 999 for peak(m/z=430.2140,rel=1880).
PK$SPLASH: splash10-017l-2940100000-961d4048574aaafb8382
PK$NUM_PEAK: 486
PK$PEAK: m/z int. rel.int.
0.0298 0.01 0
6.2582 0.01 0
8.7108 0.01 0
11.8048 0.02 0
11.9679 0.01 0
12.9918 0.02 0
14.0072 0.06 1
15.0098 0.19 4
16.0166 0.01 0
17.9624 0.01 0
19.0194 0.01 0
22.9762 0.67 13
23.2640 0.01 0
23.9915 0.01 0
24.9932 0.09 2
25.5559 0.01 0
26.0031 0.56 11
27.0092 3.12 59
28.0151 0.32 6
29.0137 3.21 60
30.0010 0.06 1
30.9974 0.45 8
32.0313 0.01 0
33.2905 0.05 1
35.0693 0.01 0
35.9638 0.05 1
36.4077 0.01 0
36.6103 0.01 0
36.9997 0.57 11
37.5827 0.01 0
38.0021 1.32 25
38.5677 0.02 0
39.0096 8.77 165
39.4410 0.02 0
40.0098 0.92 17
40.7081 0.01 0
41.0249 13.33 251
42.0237 0.38 7
42.5043 0.01 0
43.0170 7.48 141
44.0131 0.26 5
44.6507 0.03 1
45.0217 0.40 8
45.9812 0.02 0
46.2598 0.01 0
46.9980 0.01 0
47.9802 0.04 1
48.2799 0.01 0
48.9893 0.25 5
49.4918 0.01 0
49.9993 2.73 51
50.4771 0.01 0
50.6557 0.01 0
51.0099 6.23 117
52.0127 2.08 39
52.4401 0.01 0
53.0214 9.10 171
54.0283 0.61 11
55.0379 11.48 216
56.0361 0.38 7
56.4534 0.02 0
56.6474 0.01 0
57.0489 4.00 75
57.4586 0.01 0
58.0490 0.09 2
58.5563 0.01 0
59.0351 0.69 13
60.0154 0.11 2
60.2546 0.01 0
60.5359 0.01 0
60.9945 0.56 11
62.0059 2.06 39
62.4728 0.02 0
63.0085 6.10 115
63.5876 0.02 0
64.0243 1.25 24
65.0214 8.45 159
66.0277 1.63 31
66.5884 0.03 1
67.0334 7.99 150
68.0296 0.47 9
69.0337 6.75 127
69.5066 0.05 1
70.0311 0.26 5
70.4710 0.02 0
71.0315 2.81 53
71.5554 0.02 0
72.0229 0.04 1
73.0012 0.25 5
73.9960 2.21 42
75.0144 3.04 57
75.4215 0.06 1
76.0135 1.62 30
77.0212 23.37 439
78.0285 5.15 97
79.0382 13.49 254
79.5590 0.01 0
80.0423 1.65 31
81.0497 7.43 140
82.0302 1.17 22
82.4979 0.09 2
83.0503 3.30 62
83.5028 0.02 0
83.6571 0.01 0
84.0361 0.21 4
84.2841 0.02 0
84.5557 0.02 0
85.0525 4.96 93
85.5018 0.02 0
86.0169 1.11 21
87.0212 1.81 34
87.5757 0.02 0
88.0376 0.92 17
88.3510 0.07 1
89.0348 4.03 76
90.0473 1.28 24
91.0483 40.97 770
92.0564 3.34 63
93.0653 9.94 187
94.0594 1.10 21
94.5245 0.20 4
95.0563 12.92 243
95.4713 0.09 2
96.0549 0.86 16
96.5215 0.04 1
97.0582 0.99 19
97.4559 0.02 0
98.0237 1.02 19
98.4970 0.01 0
98.7067 0.01 0
99.0272 0.92 17
99.4564 0.01 0
100.0478 0.29 5
101.0428 1.53 29
102.0403 3.85 72
103.0425 8.94 168
104.0503 3.48 65
105.0534 30.95 582
106.0610 2.08 39
106.5116 0.07 1
107.0605 7.96 150
107.5191 0.25 5
108.0340 1.07 20
108.5534 0.04 1
109.0541 3.72 70
109.6007 0.06 1
110.0270 0.78 15
110.3974 0.04 1
111.0340 1.09 20
111.5586 0.02 0
112.0242 0.34 6
113.0177 1.17 22
113.2599 0.16 3
114.0348 1.66 31
115.0213 29.96 563
116.0344 8.72 164
117.0381 16.74 315
118.0355 2.99 56
119.0447 21.87 411
119.5326 0.15 3
120.0518 1.41 27
120.5414 0.12 2
121.0462 6.62 124
121.4590 0.14 3
122.0362 1.20 23
122.4784 0.05 1
123.0401 2.45 46
124.0257 0.63 12
125.0264 0.77 14
125.5252 0.10 2
126.0157 2.34 44
127.0201 13.11 247
128.0233 33.72 634
129.0285 29.05 546
130.0413 8.38 158
131.0441 15.49 291
131.5253 0.13 2
132.0468 2.76 52
133.0504 7.64 144
133.5357 0.07 1
134.0451 1.37 26
135.0505 4.09 77
136.0295 0.65 12
136.3702 0.06 1
137.0518 1.12 21
138.0445 0.73 14
139.0271 7.20 135
140.0422 1.84 35
141.0483 27.64 520
142.0562 18.23 343
143.0650 22.70 427
144.0690 5.62 106
145.0760 12.71 239
146.0728 2.13 40
147.0781 9.34 176
147.4931 0.09 2
148.0797 1.23 23
149.0841 3.19 60
150.0431 2.06 39
151.0600 5.01 94
152.0633 18.99 357
153.0728 18.86 355
154.0841 7.94 149
155.0875 23.37 439
156.0935 11.54 217
157.0957 17.25 324
158.0898 3.68 69
159.0889 5.77 108
160.0853 1.51 28
161.0790 2.62 49
162.0733 1.02 19
163.0560 3.67 69
164.0692 3.34 63
165.0564 38.19 718
166.0674 10.96 206
167.0690 19.36 364
168.0757 6.30 118
169.0817 16.22 305
170.0850 5.06 95
171.0844 9.73 183
172.0798 2.26 42
173.1003 5.65 106
174.0479 1.05 20
175.0627 1.94 36
176.0468 5.22 98
177.0682 4.30 81
178.0500 22.40 421
179.0624 27.77 522
180.0696 8.93 168
181.0729 19.00 357
182.0801 5.90 111
183.0865 11.88 223
184.0812 2.73 51
185.0852 4.48 84
186.0942 1.37 26
187.0656 2.68 50
188.0900 1.45 27
189.0554 14.56 274
190.0617 5.73 108
191.0706 18.74 352
192.0732 11.83 222
193.0863 21.48 404
194.0998 7.63 143
195.1025 16.00 301
196.1000 4.40 83
197.1170 8.39 158
198.1063 1.84 35
199.1095 2.92 55
200.0748 2.56 48
201.1192 3.10 58
202.0808 15.65 294
203.0933 14.26 268
204.1029 5.32 100
205.1060 13.14 247
206.1208 8.41 158
207.1281 15.65 294
208.1357 5.63 106
209.1358 10.17 191
210.1418 2.49 47
211.1381 4.64 87
212.1324 1.31 25
213.1034 4.75 89
214.1074 1.60 30
215.0971 16.14 303
216.1130 7.57 142
217.1101 13.56 255
218.1244 5.96 112
219.1301 12.96 244
220.1326 5.56 105
221.1388 9.99 188
222.1340 3.24 61
223.1488 5.95 112
224.1231 1.95 37
225.1328 2.78 52
226.1032 4.85 91
227.1112 4.53 85
228.1059 5.67 107
229.1179 11.93 224
230.1324 5.58 105
231.1369 12.86 242
232.1424 6.01 113
233.1504 10.80 203
234.1519 3.46 65
235.1571 6.15 116
236.1512 1.94 36
237.1568 4.20 79
238.1605 1.34 25
239.1270 7.41 139
240.1289 2.51 47
241.1311 6.60 124
242.1415 3.36 63
243.1521 8.40 158
244.1584 4.31 81
245.1684 9.41 177
246.1730 4.11 77
247.1721 8.41 158
248.1797 2.53 48
249.1853 5.08 96
250.1525 1.63 31
251.1870 2.48 47
252.1490 3.64 68
253.1487 4.93 93
254.1600 2.17 41
255.1567 5.61 105
256.1685 3.46 65
257.1714 6.84 129
258.1801 3.20 60
259.1754 6.24 117
260.1710 2.38 45
261.1843 6.23 117
262.1866 1.54 29
263.1857 4.35 82
264.2112 1.28 24
265.1629 3.66 69
266.1478 2.46 46
267.1704 4.94 93
268.1751 2.13 40
269.1606 5.46 103
270.1508 2.24 42
271.1583 4.68 88
272.1649 1.78 33
273.1728 3.92 74
274.1557 1.64 31
275.1937 2.98 56
276.1667 1.65 31
277.1697 2.89 54
278.1431 1.02 19
279.1658 2.79 52
280.1658 1.85 35
281.1592 4.07 77
282.1699 2.10 39
283.1579 4.06 76
284.1598 1.64 31
285.1618 3.83 72
286.1629 1.22 23
287.1801 2.75 52
288.1849 0.86 16
289.1739 1.96 37
290.1642 1.05 20
291.1718 1.49 28
292.1339 0.87 16
293.1681 2.33 44
294.1877 1.31 25
295.1947 2.36 44
296.1631 1.24 23
297.1625 3.17 60
298.1769 1.41 27
299.1872 3.09 58
300.1976 1.04 20
301.2024 1.78 33
302.1845 0.77 14
303.1976 1.29 24
304.1812 0.60 11
304.4865 0.12 2
305.1934 1.28 24
306.1704 0.73 14
307.1795 1.67 31
308.2025 0.73 14
309.1753 1.44 27
310.1871 0.77 14
311.2003 1.83 34
312.1895 1.10 21
313.1995 2.49 47
314.2439 0.71 13
315.2187 1.73 33
316.1924 0.64 12
317.2109 1.91 36
317.6612 0.16 3
318.1917 0.42 8
319.2289 1.08 20
320.2214 0.45 8
321.1900 0.71 13
322.1783 0.62 12
323.2188 1.84 35
324.2226 0.76 14
325.1933 1.47 28
326.1962 0.66 12
327.2267 1.57 30
327.6475 0.16 3
328.2563 0.58 11
329.2068 1.69 32
330.2492 0.98 18
331.2240 1.52 29
332.2357 0.62 12
333.2349 1.63 31
334.2146 0.61 11
335.2260 1.17 22
336.2321 0.27 5
337.2350 0.65 12
338.2527 1.64 31
339.2191 0.90 17
340.2108 0.48 9
341.2197 1.07 20
341.6600 0.10 2
342.2621 0.44 8
343.2460 0.91 17
343.5568 0.16 3
344.2427 0.57 11
344.5363 0.16 3
345.2372 1.07 20
345.6800 0.13 2
346.2467 0.65 12
347.2368 0.86 16
348.2741 0.83 16
348.7950 0.11 2
349.2483 0.42 8
349.7854 0.08 2
350.2296 0.43 8
350.5131 0.11 2
351.2580 1.50 28
351.7297 0.13 2
352.2234 0.21 4
352.5964 0.12 2
353.2129 0.67 13
354.2382 0.45 8
355.2636 0.91 17
356.2259 0.54 10
357.2491 0.65 12
358.2519 0.46 9
359.2570 1.02 19
360.2380 0.65 12
360.5184 0.17 3
361.1916 0.43 8
361.7983 0.11 2
362.3694 0.24 5
362.6842 0.09 2
363.2012 0.30 6
363.5887 0.09 2
364.2273 0.28 5
364.4910 0.10 2
365.1572 0.24 5
365.6996 0.06 1
366.2718 0.21 4
367.2454 0.63 12
367.8039 0.10 2
368.3212 0.31 6
369.2858 0.65 12
369.6781 0.17 3
370.2586 0.51 10
371.2589 2.81 53
372.2468 0.92 17
373.2324 0.73 14
374.2766 0.55 10
374.5842 0.14 3
375.3049 0.29 5
375.5482 0.15 3
376.2518 0.15 3
377.0656 0.15 3
378.4153 0.20 4
379.2351 0.35 7
379.6215 0.15 3
380.2144 0.22 4
381.2545 0.77 14
382.1950 0.37 7
383.2744 0.72 14
384.2643 0.50 9
384.6027 0.22 4
385.2532 1.21 23
386.2674 1.38 26
386.7011 0.25 5
387.2885 1.28 24
388.2352 0.69 13
391.7322 0.74 14
393.8306 0.81 15
395.1084 0.77 14
397.1591 8.29 156
398.1720 0.38 7
399.2423 1.62 30
400.2852 1.96 37
401.2546 3.53 66
402.2747 1.11 21
403.0822 0.22 4
403.4154 0.08 2
406.7808 0.47 9
412.2757 17.48 329
413.2777 3.06 58
415.2741 53.13 999
416.2660 0.56 11
416.7723 0.07 1
417.3545 0.06 1
417.8241 0.04 1
418.0859 0.04 1
430.2140 99.97 999
433.4246 1.47 28
434.1522 0.80 15
434.9658 0.42 8
//
