MassBank Record: MSBNK-Kyoto_Univ-CA000061
ACCESSION: MSBNK-Kyoto_Univ-CA000061
RECORD_TITLE: Halocynthiaxanthin acetate; FAB-EBEB; MS2; m/z: 640.41; [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: Takao Matsuno, Masahiro Ookubo, Tokuji Nishizawa, Ichiro Shimizu, Carotenoids of sea squirts. I. New marine carotenoids, halocynthiaxanthin and mytiloxanthinone from Halocynthia roretezi, Chem. Phram. Bull., 32, 4309-4315 (1984). doi:10.1248/cpb.32.4309
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000061.jpg
CH$NAME: Halocynthiaxanthin acetate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C42H56O5
CH$EXACT_MASS: 640.41277
CH$SMILES: C(C=1C)C(CC(C1C#CC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC(C3(C)C)(O2)C(C)2CC(O)C3)C)(C)C)OC(C)=O
CH$IUPAC: InChI=1S/C42H56O5/c1-29(18-14-19-31(3)22-23-37-33(5)24-36(46-34(6)43)27-39(37,7)8)16-12-13-17-30(2)20-15-21-32(4)38(45)28-42-40(9,10)25-35(44)26-41(42,11)47-42/h12-21,35-36,44H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t35-,36+,41+,42-/m0/s1
CH$LINK: INCHIKEY
ZXBKJGIDFYDFMF-KCMHMNNUSA-N
AC$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 109.0908
MS$FOCUSED_ION: PRECURSOR_M/Z 640.41
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=109.0908). set 999 for peak(m/z=640.4032,rel=1427).
PK$SPLASH: splash10-052f-2951000000-603a64e4f7f3a7f15916
PK$NUM_PEAK: 653
PK$PEAK: m/z int. rel.int.
1.0448 0.02 0
1.1222 0.01 0
4.3177 0.01 0
5.7685 0.02 0
7.1165 0.01 0
11.5946 0.03 0
11.9966 0.01 0
12.9991 0.01 0
14.0098 0.10 1
15.0226 0.46 7
15.9633 0.01 0
16.3497 0.01 0
20.3163 0.01 0
22.9458 0.02 0
23.4195 0.01 0
23.9652 0.01 0
24.6037 0.01 0
24.7742 0.01 0
25.0028 0.05 1
26.0066 0.35 5
27.0165 2.64 38
28.0209 0.26 4
28.5212 0.01 0
29.0238 2.19 31
29.9800 0.01 0
31.0049 0.34 5
33.1276 0.01 0
34.1025 0.01 0
35.7355 0.01 0
35.9917 0.02 0
36.9997 0.27 4
37.3974 0.01 0
37.9994 0.82 12
39.0127 6.84 98
40.0180 0.91 13
40.3176 0.03 0
41.0271 14.00 200
42.0096 0.57 8
42.4828 0.03 0
43.0092 56.59 808
44.0082 0.32 5
45.0147 0.57 8
45.5546 0.02 0
46.9965 0.06 1
48.1091 0.02 0
48.5146 0.01 0
49.0041 0.12 2
49.3019 0.01 0
50.0011 1.88 27
51.0093 4.72 67
52.0150 1.52 22
53.0241 8.49 121
54.0378 0.41 6
55.0395 15.97 228
55.6508 0.01 0
56.0404 0.37 5
56.4473 0.01 0
57.0529 6.78 97
58.0527 0.19 3
59.0395 1.78 25
60.0350 0.02 0
60.2943 0.01 0
60.4838 0.01 0
61.0221 0.59 8
62.0138 1.59 23
63.0183 4.56 65
64.0213 0.94 13
65.0273 7.30 104
66.0323 1.49 21
67.0402 13.01 186
68.0441 0.51 7
69.0399 18.99 271
70.0193 0.52 7
71.0308 6.35 91
72.0107 0.08 1
72.6886 0.04 1
73.0364 0.24 3
73.9973 1.86 27
75.0136 2.26 32
76.0170 1.40 20
77.0236 19.34 276
78.0308 4.00 57
79.0370 14.02 200
80.0283 1.16 17
81.0506 12.75 182
82.0282 0.74 11
83.0622 44.28 632
84.0414 0.41 6
85.0615 13.44 192
86.0093 1.05 15
87.0221 4.93 70
88.0177 0.67 10
89.0345 3.52 50
90.0296 0.91 13
91.0387 38.98 557
92.0489 3.05 44
93.0601 21.83 312
94.0535 1.45 21
94.5017 0.09 1
95.0608 18.69 267
96.0487 1.03 15
96.5074 0.06 1
97.0468 3.79 54
98.0193 0.91 13
98.5693 0.05 1
99.0364 2.25 32
100.0631 0.27 4
101.0567 1.58 23
102.0376 3.09 44
103.0485 8.56 122
104.0482 3.39 48
105.0617 45.20 645
106.0654 3.23 46
107.0754 17.00 243
108.0531 1.61 23
109.0908 69.96 999
110.0591 0.97 14
111.0655 7.74 111
112.0333 0.52 7
113.0418 3.68 53
114.0294 1.54 22
115.0428 30.88 441
116.0489 9.66 138
117.0536 20.09 287
118.0523 4.11 59
119.0618 46.97 671
120.0546 2.49 36
121.0657 16.70 238
122.0402 1.54 22
122.5433 0.12 2
123.0605 4.58 65
124.0242 0.39 6
125.0566 2.48 35
126.0261 2.72 39
127.0492 18.51 264
128.0307 37.05 529
129.0351 36.89 527
130.0393 11.53 165
131.0479 24.40 348
132.0455 3.88 55
133.0507 17.22 246
134.0478 1.35 19
135.0555 21.88 312
136.0318 1.13 16
137.0498 6.68 95
138.0270 1.02 15
139.0209 8.48 121
140.0648 2.23 32
141.0289 33.78 482
142.0348 25.26 361
143.0418 36.36 519
144.0389 9.22 132
145.0545 23.76 339
146.0444 3.69 53
147.0386 24.14 345
148.0496 1.58 23
149.0537 4.88 70
150.0242 2.09 30
151.0526 8.17 117
152.0377 18.34 262
153.0428 21.80 311
154.0616 9.85 141
155.0623 33.28 475
156.0672 17.16 245
157.0731 30.71 439
158.0704 6.48 93
159.0686 16.49 235
160.0694 2.39 34
161.0758 9.13 130
162.0927 1.14 16
163.0722 5.63 80
164.0829 3.27 47
165.0673 38.58 551
166.0766 12.34 176
167.0851 23.86 341
168.0928 9.25 132
169.1014 25.62 366
170.1109 8.00 114
171.1147 18.63 266
172.1049 4.00 57
173.1216 19.62 280
174.1160 1.48 21
175.1151 3.02 43
176.0844 4.67 67
177.1043 5.36 77
178.0863 24.80 354
179.0932 33.02 472
180.1008 13.54 193
181.1027 26.44 378
182.1038 8.77 125
183.1104 19.77 282
184.1225 4.55 65
185.1030 8.15 116
186.1036 2.26 32
187.0967 4.62 66
188.0840 1.59 23
189.0769 15.02 214
190.0915 5.71 82
191.0824 18.00 257
192.0853 16.56 236
193.0921 30.29 433
194.1029 12.09 173
195.1028 24.20 346
196.1066 6.60 94
197.1111 13.74 196
198.0965 3.81 54
199.1202 13.97 199
200.0855 3.13 45
201.1022 3.51 50
202.0752 16.08 230
203.0766 16.70 238
204.0770 6.94 99
205.0911 19.21 274
205.6098 7.71 110
206.0893 14.55 208
207.0996 26.20 374
208.1120 9.40 134
209.1103 16.19 231
210.1057 4.27 61
211.1017 11.67 167
212.1115 1.75 25
213.0970 6.36 91
214.1110 2.02 29
215.0860 18.94 270
216.0945 9.32 133
217.0985 17.81 254
218.1097 8.96 128
219.1097 20.88 298
220.1335 10.24 146
221.1378 18.65 266
222.1411 5.45 78
223.1464 12.17 174
224.1389 2.79 40
225.1436 4.61 66
226.1171 5.97 85
227.1326 5.72 82
228.1320 7.59 108
229.1285 16.50 236
230.1420 7.84 112
231.1444 20.10 287
232.1538 9.48 135
233.1604 20.38 291
234.1757 7.44 106
235.1765 12.61 180
236.1777 3.03 43
237.1826 9.13 130
238.1862 3.09 44
239.1609 11.47 164
240.1328 3.23 46
241.1433 7.64 109
242.1526 5.06 72
243.1606 13.33 190
244.1606 6.96 99
245.1711 16.89 241
246.1670 8.86 127
247.1782 16.94 242
248.1815 5.01 72
249.1885 11.89 170
250.1658 3.56 51
251.2020 6.97 100
252.1549 5.69 81
253.1500 7.51 107
254.1522 3.27 47
255.1513 7.59 108
256.1642 4.70 67
257.1658 9.90 141
258.1761 5.01 72
259.1750 13.43 192
260.1859 5.58 80
261.1872 14.81 211
262.1938 3.09 44
263.1941 11.66 167
264.1830 3.37 48
265.1816 6.54 93
266.1600 3.45 49
267.1656 5.70 81
268.1514 3.02 43
269.1644 7.41 106
270.1693 3.83 55
271.1796 8.71 124
272.1767 3.48 50
273.1859 8.33 119
274.1920 3.22 46
275.2002 7.92 113
276.1817 3.77 54
277.1955 5.75 82
278.1523 1.62 23
279.1549 4.22 60
280.1443 2.40 34
281.1745 5.31 76
282.1797 2.96 42
283.1851 7.17 102
284.1780 3.19 46
285.1892 7.17 102
286.1822 2.27 32
287.1855 6.56 94
288.2263 1.88 27
289.2083 6.35 91
290.1872 1.82 26
291.1866 2.77 40
292.1744 1.30 19
293.1541 3.31 47
294.1762 1.72 25
295.1817 4.78 68
296.1841 2.34 33
297.1851 6.30 90
298.2015 2.64 38
299.1996 6.62 95
300.2030 1.85 26
301.2127 4.34 62
302.2138 1.43 20
303.1848 3.41 49
304.2101 0.96 14
305.1933 2.61 37
306.1920 1.52 22
307.1707 3.06 44
308.1851 1.59 23
309.1795 3.82 55
310.1724 2.02 29
311.1943 5.06 72
312.1792 1.87 27
313.1863 5.53 79
314.1767 1.49 21
315.2114 7.33 105
316.2091 1.33 19
316.6435 0.30 4
317.2239 2.49 36
318.1949 0.68 10
319.1796 1.83 26
320.1424 0.89 13
321.1751 2.50 36
322.1996 1.28 18
323.1868 3.42 49
324.1947 1.32 19
325.1943 3.88 55
326.1941 1.30 19
327.2077 3.80 54
328.1960 1.31 19
329.2151 2.96 42
330.2344 1.30 19
331.2267 1.41 20
332.2005 0.39 6
333.1932 1.35 19
334.2015 0.70 10
335.2184 1.96 28
336.2134 1.22 17
337.1881 3.59 51
338.2057 1.36 19
339.2047 3.07 44
340.2055 1.14 16
341.2305 2.87 41
342.2488 0.92 13
343.2451 1.54 22
344.2433 0.39 6
345.2246 0.61 9
346.1992 0.31 4
347.2153 0.95 14
348.2469 0.32 5
349.2088 1.57 22
350.2135 0.74 11
351.2337 3.03 43
352.2489 1.06 15
353.2388 3.90 56
354.2681 0.71 10
355.2566 2.07 30
356.2828 0.95 14
357.2631 0.80 11
358.2862 0.22 3
359.2822 0.49 7
360.2186 0.17 2
361.2388 0.50 7
362.2575 0.34 5
363.2456 1.18 17
364.2424 0.68 10
365.2497 2.14 31
366.3033 0.81 12
367.2886 3.31 47
368.2826 1.52 22
369.2853 1.44 21
370.2318 0.27 4
371.2982 0.48 7
372.3356 0.27 4
372.5736 0.11 2
373.2688 0.34 5
373.7705 0.11 2
374.4144 0.17 2
375.2778 1.14 16
376.3030 0.28 4
377.2481 0.66 9
378.2787 0.35 5
379.2942 1.92 27
380.2909 0.59 8
381.2964 2.89 41
382.3396 1.22 17
383.3112 2.55 36
384.2931 0.48 7
385.2650 0.54 8
386.3687 0.19 3
387.3134 0.31 4
388.3045 0.26 4
389.3197 0.80 11
390.2727 0.24 3
391.2719 0.54 8
392.2711 0.19 3
393.2672 1.16 17
394.2599 0.66 9
395.2801 3.30 47
396.3004 0.70 10
397.3398 0.86 12
398.3484 0.35 5
399.3110 3.00 43
400.2788 0.28 4
401.2690 0.52 7
402.3467 0.30 4
403.2737 0.31 4
403.8102 0.05 1
404.2883 0.13 2
405.3099 0.32 5
407.3002 0.56 8
408.3633 0.31 4
409.2911 2.19 31
410.2635 0.55 8
411.3013 3.20 46
412.3409 0.27 4
413.3000 0.40 6
414.2661 0.26 4
415.2871 0.51 7
415.8140 0.09 1
416.3152 0.14 2
417.2456 0.20 3
418.2018 0.09 1
419.2852 0.18 3
420.3996 0.11 2
421.3579 0.22 3
422.3060 0.11 2
423.3108 0.29 4
424.2716 0.34 5
425.3201 1.09 16
426.3086 0.56 8
426.7634 0.06 1
427.3418 0.76 11
428.2808 0.17 2
429.2439 0.21 3
430.3462 0.27 4
431.1961 0.20 3
431.7456 0.08 1
432.2162 0.07 1
433.3137 0.25 4
433.7379 0.05 1
434.3769 0.19 3
435.3217 0.30 4
435.9798 0.09 1
436.3749 0.11 2
436.7409 0.03 0
437.3818 0.26 4
438.2805 0.14 2
439.2378 0.22 3
439.6279 0.04 1
440.2398 0.13 2
441.2912 0.51 7
442.3212 0.71 10
443.3186 2.23 32
444.2733 0.51 7
444.6716 0.13 2
445.3379 0.26 4
445.8496 0.03 0
446.3116 0.08 1
447.3867 0.18 3
447.7457 0.05 1
448.4551 0.06 1
449.2900 0.19 3
450.1163 0.11 2
450.5854 0.04 1
451.3534 0.16 2
452.3913 0.16 2
453.2866 0.21 3
454.2662 0.12 2
455.2992 0.62 9
455.7977 0.13 2
456.3650 0.20 3
457.3380 1.88 27
458.4075 0.38 5
459.3257 2.58 37
460.3351 0.91 13
461.2827 0.17 2
461.5716 0.08 1
462.3026 0.11 2
463.3347 0.20 3
463.6891 0.05 1
464.3376 0.14 2
465.3045 0.29 4
465.7708 0.09 1
466.2319 0.13 2
467.3159 0.20 3
468.2125 0.18 3
469.2916 0.75 11
470.3123 0.74 11
471.3554 2.78 40
472.3384 0.32 5
472.7068 0.13 2
473.3060 0.25 4
474.3839 0.35 5
475.3688 0.21 3
475.8665 0.06 1
476.5244 0.05 1
477.3372 0.17 2
478.1886 0.12 2
478.6851 0.05 1
479.4566 0.32 5
480.4275 0.17 2
481.3744 0.21 3
481.7869 0.14 2
482.4245 0.10 1
483.4008 0.32 5
484.3445 0.69 10
485.3691 0.75 11
486.4144 0.22 3
487.3841 0.34 5
488.3935 0.72 10
489.6265 0.10 1
490.2404 0.06 1
490.5173 0.03 0
491.3205 0.18 3
492.3938 0.11 2
493.3675 0.24 3
494.3979 0.25 4
495.3976 0.37 5
496.4161 0.20 3
497.3522 0.14 2
498.3676 0.19 3
498.7978 0.10 1
499.4070 0.15 2
500.4466 0.18 3
501.4260 0.24 3
502.0302 0.10 1
502.4812 0.12 2
503.0011 0.09 1
503.5090 0.07 1
504.2958 0.17 2
504.8175 0.11 2
505.4098 0.15 2
506.0796 0.12 2
506.4274 0.09 1
507.3478 0.23 3
508.5086 0.08 1
509.3822 0.55 8
510.4468 0.14 2
511.3911 0.21 3
512.3286 0.16 2
513.3710 0.48 7
514.1744 0.13 2
514.9469 0.05 1
516.1306 0.15 2
516.9119 0.13 2
517.3610 0.13 2
518.0768 0.16 2
518.6447 0.19 3
519.3865 0.29 4
520.1214 0.18 3
521.3830 0.20 3
522.2350 0.20 3
523.2886 0.29 4
523.7792 0.09 1
524.3852 0.28 4
525.3597 0.27 4
526.2344 0.22 3
527.5499 0.21 3
529.8231 0.46 7
531.4594 0.34 5
531.9020 0.18 3
533.0337 0.20 3
534.3723 0.32 5
535.2858 0.43 6
536.5224 0.17 2
537.4133 0.33 5
538.2459 0.25 4
538.6639 0.11 2
539.3984 0.73 10
540.3756 0.28 4
541.3752 0.45 6
542.1581 0.22 3
543.2145 0.19 3
545.0851 0.53 8
547.4102 1.11 16
548.4326 1.07 15
550.9200 2.71 39
552.5917 1.38 20
554.4460 1.54 22
555.3242 1.07 15
556.8586 0.51 7
557.6990 0.35 5
559.3903 0.31 4
560.3790 0.90 13
561.4091 0.84 12
565.4283 12.30 176
569.6122 1.38 20
572.1647 0.80 11
574.2228 0.53 8
575.3003 0.32 5
576.0485 0.28 4
576.6950 0.20 3
579.4761 3.31 47
580.4693 18.70 267
581.4819 7.34 105
582.3272 0.41 6
583.3264 0.30 4
584.4396 0.13 2
584.7975 0.07 1
585.6412 0.10 1
586.2498 0.03 0
586.9241 0.04 1
587.4584 0.07 1
588.0289 0.06 1
588.7051 0.04 1
589.0198 0.02 0
589.6077 0.09 1
590.4049 0.08 1
590.9531 0.06 1
591.5618 0.05 1
591.9129 0.03 0
592.5131 0.04 1
593.6321 0.11 2
594.3360 0.12 2
594.8999 0.12 2
595.6402 0.23 3
596.5829 1.82 26
597.6071 5.61 80
598.6191 2.05 29
599.6295 0.11 2
600.2073 0.10 1
601.2091 0.12 2
602.1711 0.06 1
602.8945 0.07 1
603.4655 0.10 1
604.4017 0.13 2
605.4002 0.10 1
605.7723 0.06 1
606.0992 0.03 0
606.6571 0.11 2
607.5797 0.56 8
608.9318 0.07 1
609.6542 0.14 2
610.6042 0.56 8
611.1725 0.08 1
611.6365 0.16 2
612.6329 0.23 3
613.7765 0.13 2
617.5092 0.33 5
622.5715 6.32 90
623.5392 1.39 20
625.4816 10.53 150
640.4032 99.96 999
644.5637 4.33 62
//
