MassBank Record: MSBNK-Kyoto_Univ-CA000060
ACCESSION: MSBNK-Kyoto_Univ-CA000060
RECORD_TITLE: Halocynthiaxanthin; 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: Akimoto, N.; Takashi, M.; Fujiwara, Y.; Hashimoto, K.; Analysis of carotenoids by FAB CID-MS2 (in Japanese). J. Mass Spectrom. Soc. Jpn. 2000, 48, 32-41. doi:10.5702/massspec.48.32 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] CA000060.jpg
CH$NAME: Halocynthiaxanthin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H54O4
CH$EXACT_MASS: 598.40221
CH$SMILES: CC(C)(C=1C#CC(C)=CC=CC(=CC=CC=C(C)C=CC=C(C(=O)CC(O3)(C(C)23)C(C)(C)CC(C2)O)C)C)CC(CC(C)1)O
CH$IUPAC: InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)24-37(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)27-40-38(8,9)25-34(42)26-39(40,10)44-40/h11-20,33-34,41-42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34+,39-,40+/m1/s1
CH$LINK: CAS
81306-52-7
CH$LINK: LIPIDBANK
VCA0004
CH$LINK: NIKKAJI
J704.366J
CH$LINK: INCHIKEY
CNOIXMULOQWVGR-ABUIXNMTSA-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$FOCUSED_ION: BASE_PEAK 109.0544
MS$FOCUSED_ION: PRECURSOR_M/Z 598.40
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=109.0544). set 999 for peak(m/z=598.4747,rel=2265).
PK$SPLASH: splash10-0535-2941010000-d87872fd1d7077b9c247
PK$NUM_PEAK: 648
PK$PEAK: m/z int. rel.int.
6.3743 0.01 0
7.4208 0.02 0
8.5627 0.01 0
8.8596 0.01 0
11.6204 0.01 0
12.2109 0.01 0
12.4633 0.01 0
12.9902 0.02 0
13.9988 0.03 1
14.9990 0.23 5
16.9494 0.01 0
17.4833 0.01 0
17.9749 0.01 0
18.9580 0.01 0
22.9520 0.03 1
23.7605 0.01 0
23.9960 0.01 0
24.9953 0.01 0
25.2179 0.02 0
25.9868 0.18 4
26.9938 1.86 42
28.0035 0.21 5
29.0006 2.03 46
29.9603 0.01 0
30.9821 0.45 10
31.8723 0.03 1
35.9771 0.01 0
36.3560 0.01 0
36.9686 0.19 4
37.2799 0.03 1
37.9713 0.49 11
38.9894 4.54 103
39.4014 0.01 0
39.9937 0.66 15
41.0051 11.09 251
41.5897 0.01 0
42.0015 0.36 8
42.9900 30.91 700
43.4609 0.03 1
43.6517 0.02 0
43.9904 0.33 7
44.9991 0.57 13
45.7678 0.04 1
46.3936 0.01 0
46.9935 0.03 1
47.4215 0.01 0
47.9782 0.02 0
48.9773 0.09 2
49.2785 0.01 0
49.9803 1.31 30
50.9800 2.97 67
51.9891 1.04 24
53.0029 6.14 139
53.7093 0.01 0
54.0069 0.21 5
55.0151 11.89 269
56.0275 0.44 10
57.0319 6.39 145
57.5008 0.01 0
58.0169 0.16 4
59.0177 1.58 36
59.9091 0.02 0
60.9816 0.38 9
61.5977 0.01 0
61.9883 1.09 25
62.9933 3.22 73
64.0076 0.74 17
65.0024 5.25 119
66.0087 1.13 26
67.0166 9.00 204
68.0120 0.50 11
69.0163 14.48 328
70.0064 0.52 12
71.0104 5.48 124
72.0269 0.07 2
72.3164 0.01 0
73.0174 0.11 2
73.9724 1.01 23
74.9810 1.64 37
75.3865 0.08 2
75.9943 1.10 25
76.9991 14.64 332
77.9927 2.77 63
79.0064 10.95 248
79.5025 0.05 1
80.0231 0.93 21
81.0231 9.62 218
82.0100 0.69 16
83.0369 31.20 707
84.0294 0.40 9
85.0339 11.39 258
85.9942 0.61 14
86.9945 4.92 111
87.9866 0.54 12
88.9839 2.36 53
89.3787 0.14 3
90.0351 0.83 19
91.0130 29.80 675
92.0176 2.21 50
93.0300 16.46 373
94.0352 1.18 27
94.4894 0.14 3
95.0330 13.89 315
96.0269 0.99 22
97.0257 3.01 68
97.9797 0.49 11
98.4223 0.04 1
99.0213 1.16 26
100.0070 0.24 5
101.0183 0.99 22
102.0024 2.29 52
103.0120 6.55 148
104.0278 2.85 65
105.0372 30.30 687
106.0387 1.95 44
107.0462 13.54 307
108.0285 1.48 34
109.0544 44.09 999
110.0216 0.70 16
111.0285 5.78 131
111.4768 0.07 2
112.0357 0.30 7
113.0219 2.79 63
113.9686 0.88 20
115.0033 20.16 457
116.0113 7.02 159
117.0152 15.31 347
118.0192 2.58 58
119.0247 32.45 735
120.0289 1.78 40
121.0260 10.75 244
122.0188 1.43 32
123.0201 3.77 85
123.5098 0.11 2
124.0128 0.31 7
125.0328 1.58 36
125.9778 1.47 33
127.0092 11.76 266
127.9986 23.86 541
128.9994 23.99 544
130.0044 8.50 193
131.0136 17.21 390
132.0255 3.32 75
133.0183 12.68 287
134.0152 1.55 35
135.0220 16.24 368
136.0082 1.05 24
137.0088 4.86 110
137.3890 0.15 3
138.0154 0.65 15
138.9821 5.77 131
140.0115 1.67 38
140.9892 22.23 504
142.0032 16.59 376
143.0110 25.42 576
144.0228 6.65 151
145.0209 18.67 423
146.0053 2.98 68
147.0158 26.87 609
148.0259 1.73 39
149.0399 4.27 97
150.0001 1.18 27
151.0294 5.20 118
152.0093 12.54 284
153.0138 14.69 333
154.0297 7.73 175
155.0332 21.14 479
156.0435 12.34 280
157.0458 21.17 480
158.0415 5.02 114
159.0486 14.37 326
160.0446 2.44 55
161.0578 7.09 161
162.0390 0.89 20
163.0435 3.30 75
164.0549 2.06 47
165.0340 25.02 567
166.0469 8.80 199
167.0592 17.71 401
168.0708 7.17 162
169.0771 18.99 430
170.0903 6.52 148
171.0787 14.24 323
172.0721 3.51 80
173.0859 10.30 233
174.0672 1.22 28
175.0930 2.75 62
176.0622 3.05 69
177.0653 3.22 73
178.0570 15.14 343
179.0570 20.71 469
180.0621 8.91 202
181.0665 19.60 444
182.0821 7.10 161
183.0696 15.87 360
184.0699 4.35 99
185.0678 6.89 156
186.0846 1.65 37
187.0594 3.56 81
188.0638 1.14 26
189.0398 9.85 223
190.0546 4.10 93
191.0501 14.97 339
192.0524 9.74 221
193.0582 19.61 444
194.0663 9.04 205
195.0703 19.54 443
196.0703 5.55 126
197.0770 11.99 272
198.0751 2.70 61
199.0784 5.43 123
200.0439 2.04 46
201.0712 2.97 67
202.0378 9.09 206
203.0462 10.13 230
204.0507 4.42 100
205.0526 11.02 250
206.0734 8.53 193
207.0748 17.65 400
208.0767 6.85 155
209.0838 13.73 311
210.0744 3.27 74
211.0793 9.83 223
212.0925 1.59 36
213.0645 4.36 99
214.6052 6.26 142
215.0670 11.50 261
216.0775 5.50 125
217.0900 11.76 266
218.0937 5.06 115
219.1025 11.75 266
220.1055 5.72 130
221.1168 11.68 265
222.1146 4.74 107
223.1128 9.97 226
224.1068 2.75 62
225.1276 4.41 100
226.1007 3.28 74
227.1053 4.03 91
228.1103 4.48 102
229.1048 8.95 203
230.1278 4.49 102
231.1232 10.66 242
232.1392 5.76 131
233.1458 11.63 264
234.1507 4.58 104
235.1387 8.42 191
236.1506 2.65 60
237.1363 6.34 144
238.1396 1.26 29
239.1090 6.39 145
240.1208 1.76 40
241.1251 5.33 121
242.1315 2.85 65
243.1226 8.22 186
244.1343 3.81 86
245.1355 10.18 231
246.1417 5.24 119
247.1436 8.94 203
248.1490 2.91 66
249.1438 6.06 137
250.1201 1.68 38
251.1609 3.01 68
252.1114 3.17 72
253.1310 5.12 116
254.1306 1.94 44
255.1275 6.53 148
256.1449 3.54 80
257.1455 7.88 179
258.1480 3.24 73
259.1441 7.30 165
260.1540 2.86 65
261.1595 7.04 160
262.1779 1.65 37
263.1542 5.67 128
264.1575 1.66 38
265.1345 4.10 93
266.1243 2.28 52
267.1458 5.16 117
268.1440 2.04 46
269.1519 7.28 165
270.1555 2.90 66
271.1530 6.39 145
272.1524 2.15 49
273.1631 5.83 132
274.1647 2.05 46
275.1555 4.18 95
276.1733 1.47 33
277.1661 2.94 67
278.1690 0.68 15
279.1564 3.02 68
280.1410 1.60 36
281.1573 5.69 129
282.1549 2.49 56
283.1560 4.50 102
284.1590 1.92 44
285.1527 5.22 118
286.1498 2.07 47
287.1740 3.82 87
288.1385 1.08 24
289.1648 2.57 58
290.1488 0.94 21
291.1519 1.96 44
292.1095 0.94 21
293.1810 2.88 65
294.1667 1.62 37
295.1460 3.71 84
295.5970 0.22 5
296.1522 1.81 41
297.1508 3.57 81
298.1923 1.71 39
299.1645 4.24 96
300.1322 1.51 34
301.1586 2.78 63
302.2074 0.74 17
303.1758 1.82 41
304.1728 0.51 12
305.1543 1.69 38
306.1739 0.68 15
307.1621 2.99 68
308.1775 1.08 24
309.1487 2.24 51
310.1582 1.09 25
311.1552 2.76 63
312.1603 1.12 25
313.1656 3.20 73
314.1870 0.71 16
315.1849 3.66 83
316.1702 0.79 18
317.1542 1.46 33
318.1210 0.35 8
319.1370 1.26 29
320.1803 0.59 13
321.1650 1.77 40
322.1722 0.70 16
323.1558 1.88 43
324.1348 0.99 22
325.1695 1.99 45
326.1696 0.76 17
327.1729 2.96 67
328.1829 0.86 19
328.5720 0.12 3
329.2025 1.78 40
330.2065 0.75 17
331.1947 1.63 37
332.2133 0.59 13
333.2036 3.82 87
334.2496 0.90 20
335.2259 1.82 41
336.1641 0.42 10
337.2011 1.52 34
338.2044 0.86 19
339.2149 1.90 43
340.1700 0.79 18
341.2158 2.08 47
341.6466 0.13 3
342.2062 0.61 14
342.6705 0.14 3
343.2159 1.54 35
344.2225 0.37 8
345.2229 1.37 31
346.2458 1.09 25
347.2513 1.70 39
348.2491 1.02 23
349.2295 0.83 19
350.3788 0.36 8
351.1972 1.02 23
352.2306 0.42 10
353.1989 1.23 28
354.1896 0.60 14
355.2554 1.34 30
356.2019 0.32 7
357.2552 1.00 23
358.2705 0.25 6
359.2461 1.05 24
360.2904 0.90 20
361.2743 0.92 21
362.2519 0.40 9
362.8453 0.15 3
363.3142 0.46 10
364.2188 0.24 5
364.6288 0.16 4
365.2766 0.72 16
366.1540 0.25 6
367.2700 0.81 18
367.7540 0.13 3
368.2937 0.32 7
369.2333 1.31 30
370.1889 0.53 12
371.2370 0.96 22
372.2725 0.63 14
373.2875 1.08 24
374.2898 0.89 20
375.2668 0.44 10
375.6478 0.09 2
376.3029 0.14 3
376.6903 0.06 1
377.2435 0.17 4
378.1364 0.18 4
379.2574 0.51 12
380.2539 0.17 4
381.2484 0.99 22
382.2876 0.23 5
383.2615 1.17 27
384.2372 0.36 8
385.2784 1.68 38
386.3198 1.06 24
387.2815 0.53 12
388.3120 0.45 10
389.2277 0.35 8
390.3190 0.18 4
391.2876 0.20 5
391.7839 0.06 1
392.2132 0.16 4
393.2810 0.44 10
394.3234 0.36 8
395.2366 0.93 21
396.2777 0.23 5
397.2598 0.79 18
398.2675 0.24 5
399.2674 2.32 53
400.3202 1.91 43
401.2979 4.19 95
402.2534 0.84 19
402.6833 0.12 3
403.2218 0.11 2
403.7732 0.10 2
404.3678 0.09 2
404.6203 0.07 2
405.3236 0.23 5
406.3867 0.23 5
407.3012 0.26 6
407.7888 0.06 1
408.4460 0.11 2
409.3768 0.45 10
409.7110 0.16 4
410.3012 0.42 10
411.2801 1.09 25
412.3022 0.44 10
413.2724 2.91 66
414.2727 0.86 19
415.3291 3.21 73
416.3392 0.22 5
417.3191 4.60 104
418.2863 0.78 18
419.2744 0.10 2
419.6502 0.10 2
420.1139 0.04 1
420.3874 0.07 2
421.4156 0.09 2
422.3065 0.07 2
422.7191 0.05 1
423.2134 0.12 3
424.4324 0.12 3
424.7220 0.04 1
425.3155 0.49 11
426.2963 0.27 6
427.3044 1.83 41
428.2998 1.75 40
429.3146 8.29 188
429.8360 0.27 6
430.3187 0.48 11
430.7583 0.09 2
431.2315 0.13 3
432.3699 0.05 1
433.3804 0.14 3
434.2951 0.18 4
434.6533 0.04 1
435.3266 0.29 7
435.7600 0.07 2
436.1471 0.06 1
437.1612 0.09 2
437.4507 0.04 1
438.1801 0.15 3
439.3304 0.38 9
440.1160 0.09 2
440.4456 0.05 1
441.2985 0.46 10
442.3179 0.99 22
443.3102 1.16 26
444.2546 0.45 10
445.2870 1.31 30
446.1339 0.11 2
447.2963 0.16 4
448.2746 0.10 2
449.2274 0.10 2
449.7494 0.04 1
450.2971 0.05 1
451.3142 0.21 5
451.7979 0.07 2
452.3713 0.13 3
453.2652 0.20 5
453.5648 0.18 4
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455.3848 0.14 3
455.7774 0.07 2
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456.8606 0.11 2
457.3205 0.17 4
457.8301 0.06 1
458.3414 0.12 3
459.1684 0.12 3
459.6075 0.05 1
460.3336 0.18 4
461.4125 0.13 3
462.0650 0.02 0
462.5491 0.14 3
463.3636 0.16 4
463.9023 0.07 2
464.3898 0.10 2
465.2492 0.19 4
465.9353 0.12 3
466.4568 0.06 1
467.0342 0.09 2
467.5077 0.15 3
468.5955 0.22 5
469.1299 0.15 3
469.4706 0.16 4
470.9875 0.45 10
471.9812 0.10 2
472.2868 0.08 2
472.6645 0.05 1
473.0582 0.10 2
473.4487 0.11 2
474.4026 0.15 3
475.3277 0.26 6
475.9264 0.14 3
476.3170 0.34 8
476.7524 0.03 1
477.3607 0.22 5
478.2332 0.18 4
478.7472 0.09 2
479.2740 0.27 6
479.5910 0.12 3
480.4108 0.09 2
481.3957 0.17 4
482.2621 0.22 5
483.3415 0.44 10
484.0175 0.35 8
484.6454 0.20 5
485.4991 0.20 5
486.4955 0.17 4
488.2899 0.19 4
489.2193 0.11 2
489.5205 0.18 4
490.3009 0.11 2
491.2945 0.25 6
491.7496 0.25 6
492.3234 0.41 9
492.8972 0.15 3
493.4292 0.28 6
494.3656 0.16 4
494.7546 0.10 2
495.4382 0.29 7
496.2066 0.19 4
496.5349 0.12 3
497.3690 0.46 10
498.4082 0.42 10
499.0439 0.12 3
499.7853 0.13 3
500.3842 0.10 2
501.2587 0.18 4
503.0013 0.36 8
503.6981 0.17 4
504.3388 0.25 6
504.8130 0.18 4
505.3433 0.23 5
506.3477 1.36 31
507.3283 0.19 4
508.0172 0.20 5
508.8601 0.12 3
509.4418 0.42 10
511.3873 0.62 14
512.3986 1.25 28
513.3586 0.62 14
514.3797 0.10 2
515.0177 0.12 3
515.3912 0.07 2
515.7407 0.08 2
516.3322 0.02 0
516.6849 0.04 1
517.4449 0.19 4
518.3828 0.90 20
519.3785 0.94 21
520.4413 0.13 3
520.8351 0.04 1
521.3762 0.26 6
522.0485 0.06 1
522.5527 0.09 2
523.3836 0.35 8
524.3858 0.28 6
525.5226 0.39 9
526.2831 0.32 7
527.4585 0.64 15
528.7572 0.26 6
529.4955 0.28 6
530.2675 0.19 4
531.1019 0.15 3
531.7650 0.11 2
532.3353 0.17 4
532.9504 0.11 2
533.7946 0.23 5
534.3024 0.14 3
536.0391 0.13 3
536.4380 0.20 5
537.9505 0.26 6
539.3766 1.79 41
540.4055 0.86 19
541.4007 0.40 9
542.2789 0.46 10
542.8704 0.05 1
543.2855 0.19 4
543.4858 0.09 2
544.1430 0.09 2
544.7329 0.12 3
545.2555 0.08 2
546.0522 0.16 4
546.5635 0.16 4
547.2722 0.24 5
547.6104 0.09 2
547.8894 0.09 2
548.5644 0.13 3
549.3099 0.23 5
549.8326 0.08 2
550.2527 0.14 3
551.0031 0.13 3
551.4265 0.19 4
552.5891 0.32 7
553.4214 0.50 11
555.3909 1.64 37
557.0076 0.72 16
559.4058 0.83 19
561.8796 0.99 22
565.1554 8.30 188
566.3184 0.45 10
566.8975 0.28 6
567.5393 0.42 10
568.4692 0.63 14
569.4634 0.45 10
570.7039 0.61 14
580.5578 23.50 532
581.6025 3.71 84
583.5618 37.23 844
598.4747 99.97 999
601.3997 8.58 194
602.5118 3.75 85
603.4551 1.93 44
//
