MassBank Record: MSBNK-Kyoto_Univ-CA000057
ACCESSION: MSBNK-Kyoto_Univ-CA000057
RECORD_TITLE: Fucoxanthin; FAB-EBEB; MS2; m/z: 658.42; [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
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000057.jpg
CH$NAME: Fucoxanthin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C42H58O6
CH$EXACT_MASS: 658.42334
CH$SMILES: CC(O)(C1=C=CC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC(C3(C)C)(O2)C(C)2CC(O)C3)C)CC(OC(C)=O)CC1(C)C
CH$IUPAC: InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1
CH$LINK: CAS
3351-86-8
CH$LINK: CHEBI
5186
CH$LINK: KEGG
C08596
CH$LINK: LIPIDBANK
VCA0003
CH$LINK: NIKKAJI
J221.693K
CH$LINK: PUBCHEM 10789
CH$LINK: INCHIKEY
SJWWTRQNNRNTPU-ABBNZJFMSA-N
AC$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 109.0848
MS$FOCUSED_ION: PRECURSOR_M/Z 658.42
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=109.0848). set 999 for peak(m/z=658.3661,rel=2512).
PK$SPLASH: splash10-0a4i-2930002000-0c005861eb790d68a027
PK$NUM_PEAK: 766
PK$PEAK: m/z int. rel.int.
2.0017 0.02 1
11.9999 0.01 0
14.0139 0.02 1
15.0249 0.20 5
18.1906 0.01 0
18.9949 0.01 0
22.9872 0.04 1
25.0113 0.01 0
26.0076 0.09 2
27.0169 0.78 20
27.9994 0.05 1
29.0218 0.62 16
30.0238 0.01 0
31.0080 0.13 3
36.9447 0.02 1
37.2341 0.01 0
37.4716 0.01 0
37.9955 0.15 4
38.3781 0.01 0
39.0120 1.71 43
40.0171 0.28 7
41.0297 4.40 111
42.0016 0.21 5
42.3226 0.01 0
43.0082 31.70 797
44.0072 0.16 4
45.0114 0.23 6
45.4965 0.01 0
48.0872 0.01 0
48.9646 0.02 1
49.9925 0.37 9
51.0183 0.94 24
52.0207 0.42 11
52.2969 0.05 1
53.0265 2.45 62
54.0243 0.15 4
55.0367 5.10 128
55.7177 0.01 0
56.0380 0.15 4
57.0460 2.16 54
58.0438 0.24 6
59.0389 0.84 21
59.9855 0.01 0
61.0189 0.21 5
62.0087 0.27 7
62.3735 0.02 1
63.0276 0.88 22
63.9851 0.15 4
64.4255 0.02 1
65.0278 1.77 44
66.0285 0.43 11
67.0360 3.85 97
68.0490 0.22 6
69.0336 7.28 183
70.0452 0.30 8
70.5429 0.01 0
71.0348 2.75 69
72.0431 0.04 1
73.0702 0.03 1
73.5019 0.01 0
74.0115 0.21 5
74.5966 0.01 0
75.0376 0.35 9
76.0076 0.29 7
77.0239 5.87 148
77.5187 0.03 1
78.0325 1.12 28
79.0346 4.93 124
79.6997 0.01 0
80.0258 0.57 14
81.0496 4.96 125
81.6751 0.04 1
82.0215 0.29 7
83.0587 20.08 505
84.0478 0.30 8
85.0597 6.01 151
86.0444 0.17 4
87.0232 2.34 59
88.0104 0.10 3
88.2983 0.01 0
89.0290 0.80 20
89.4274 0.09 2
90.0258 0.32 8
91.0381 14.11 355
92.0429 1.24 31
93.0517 9.26 233
94.0439 0.74 19
94.4737 0.07 2
95.0546 8.87 223
96.0355 0.56 14
96.3805 0.02 1
97.0433 1.97 50
97.4743 0.02 1
98.0249 0.27 7
99.0353 0.96 24
99.6811 0.04 1
100.0228 0.18 5
101.0227 0.37 9
101.4456 0.09 2
102.0337 0.92 23
103.0424 3.07 77
104.0502 1.07 27
105.0585 18.27 459
106.0599 1.74 44
107.0693 9.89 249
108.0490 1.04 26
109.0848 39.75 999
110.0667 0.41 10
111.0608 3.42 86
111.7011 0.01 0
112.0760 0.35 9
113.0431 1.91 48
113.4476 0.12 3
114.0664 0.43 11
115.0429 9.80 246
116.0317 3.26 82
117.0496 9.14 230
118.0447 1.75 44
119.0583 19.51 490
120.0552 1.87 47
121.0536 9.02 227
122.0474 1.14 29
123.0489 3.01 76
123.4062 0.13 3
124.0597 0.22 6
124.4021 0.09 2
125.0565 5.04 127
126.0161 0.56 14
127.0560 7.44 187
128.0339 11.45 288
129.0287 14.12 355
130.0310 4.97 125
131.0379 12.12 305
132.0399 2.74 69
133.0479 10.84 272
134.0338 1.54 39
135.0429 13.08 329
136.0313 0.87 22
137.0382 5.55 139
137.5265 0.07 2
138.0213 0.55 14
139.0260 2.51 63
140.0083 0.75 19
141.0317 10.66 268
142.0264 9.45 237
143.0381 17.44 438
144.0462 4.87 122
145.0444 16.02 403
146.0342 3.03 76
147.0394 14.98 376
148.0425 1.48 37
149.0451 10.91 274
150.0695 0.49 12
151.0455 3.16 79
152.0369 4.96 125
153.0325 7.17 180
153.5283 0.62 16
154.0388 3.45 87
155.0604 13.27 334
156.0639 8.78 221
157.0779 17.57 442
158.0592 4.45 112
159.0624 15.11 380
160.0649 2.17 55
161.0635 7.99 201
162.0598 0.84 21
162.4469 0.11 3
163.0683 2.47 62
164.0535 0.96 24
164.4736 0.19 5
165.0703 11.44 288
166.0766 4.26 107
167.0774 8.54 215
168.0855 3.76 94
169.0944 12.60 317
170.0994 5.85 147
171.1101 11.89 299
172.0956 4.09 103
172.5756 0.51 13
173.1095 8.87 223
174.1064 1.28 32
175.1046 4.06 102
176.0821 0.85 21
177.1042 1.99 50
178.0962 5.73 144
179.0906 9.49 239
180.0939 4.21 106
181.0996 11.74 295
182.1044 4.48 113
183.1082 11.83 297
184.1194 3.57 90
185.1034 9.61 242
185.5670 0.42 11
186.1062 2.01 51
187.1080 3.88 98
188.0629 0.94 24
189.0842 3.95 99
190.0831 1.36 34
191.0843 4.06 102
192.0846 3.72 93
193.0888 9.18 231
194.0937 4.69 118
195.0975 12.50 314
196.1020 3.93 99
197.1088 11.80 297
198.1063 2.93 74
199.1111 6.91 174
199.5674 0.24 6
200.1082 2.97 75
201.0976 3.03 76
202.0710 2.99 75
203.0848 3.77 95
204.1124 1.62 41
205.0909 4.46 112
206.1064 3.64 91
207.1010 8.43 212
208.1044 4.54 114
209.1084 10.15 255
210.1129 3.56 89
211.1147 9.70 244
212.1120 2.07 52
213.1148 6.19 156
214.1132 0.97 24
215.0754 6.31 159
216.0831 1.84 46
216.5154 0.21 5
217.0981 3.62 91
218.0918 1.85 46
219.1028 5.11 128
220.1143 2.75 69
221.1230 6.93 174
222.1472 2.75 69
223.1368 7.65 192
224.1503 1.94 49
225.1425 5.32 134
225.5935 0.23 6
226.1419 1.90 48
227.1384 2.76 69
228.1622 1.65 41
229.1277 4.48 113
230.1373 1.46 37
231.1306 4.30 108
232.1395 2.52 63
233.1555 5.21 131
234.1653 2.10 53
235.1638 5.73 144
236.1508 1.88 47
237.1788 4.56 115
238.2005 1.33 33
239.1770 3.95 99
240.1255 0.64 16
241.1810 2.04 51
242.1460 1.01 25
243.1637 2.81 71
244.1632 1.59 40
245.1614 3.70 93
246.1634 2.08 52
247.1675 4.67 117
248.1618 1.63 41
249.1735 4.79 120
250.1804 1.35 34
251.1793 3.09 78
252.1532 1.25 31
253.1731 2.50 63
254.1190 0.54 14
255.1769 2.40 60
256.1641 1.33 33
257.1669 2.62 66
258.1565 1.19 30
259.1634 3.26 82
260.1741 1.16 29
261.1885 3.42 86
262.1744 0.97 24
263.1929 3.68 92
264.1676 0.76 19
265.1852 2.80 70
266.1775 0.71 18
267.1768 1.76 44
268.1893 0.65 16
268.5376 0.18 5
269.1630 1.61 40
270.1488 0.72 18
271.1691 2.15 54
271.7014 0.14 4
272.1828 1.28 32
273.1918 3.02 76
274.1858 1.09 27
275.1903 3.16 79
276.1780 0.65 16
277.1900 1.79 45
278.1409 0.56 14
279.1688 1.77 44
280.1851 0.63 16
281.1777 1.90 48
282.1964 0.48 12
282.6639 0.14 4
283.1862 1.35 34
284.1952 0.84 21
285.2147 2.30 58
286.1780 0.74 19
287.1743 3.02 76
288.1931 0.53 13
289.2003 2.12 53
290.1736 0.57 14
291.2172 1.44 36
292.1876 0.59 15
293.2300 0.90 23
294.2198 0.38 10
295.2115 0.86 22
296.2513 0.32 8
297.2060 1.01 25
298.2122 0.69 17
299.1878 1.85 46
300.2099 0.66 17
301.2084 2.41 61
302.1659 0.74 19
303.2077 2.35 59
304.2094 0.56 14
305.2060 1.47 37
306.1138 0.32 8
307.2034 0.86 22
307.7740 0.07 2
308.2231 0.25 6
309.2053 0.48 12
310.1500 0.18 5
311.1841 1.19 30
311.6969 0.08 2
312.2012 0.45 11
313.2204 1.24 31
314.2295 0.40 10
315.1908 1.92 48
316.2021 0.52 13
317.2376 1.43 36
318.2047 0.66 17
319.2029 0.86 22
320.2272 0.21 5
321.1605 0.47 12
321.7090 0.04 1
322.1801 0.19 5
323.1843 0.55 14
324.1080 0.22 6
324.6688 0.03 1
325.2039 0.65 16
326.2122 0.38 10
326.5737 0.06 2
327.2191 1.27 32
328.1935 0.71 18
329.1767 1.50 38
330.1411 0.39 10
331.2091 1.07 27
331.6657 0.12 3
332.1826 0.30 8
333.2321 0.73 18
334.1956 0.27 7
334.4766 0.09 2
335.2352 0.45 11
336.1250 0.18 5
337.1788 0.35 9
337.9274 0.12 3
338.3001 0.16 4
339.1973 0.68 17
340.2414 0.21 5
341.2304 1.54 39
342.2352 0.35 9
343.2091 1.11 28
344.2419 0.34 9
345.2576 1.51 38
346.2027 0.31 8
347.2205 0.57 14
348.2489 0.23 6
348.5376 0.06 2
349.2533 0.19 5
350.2534 0.09 2
350.6627 0.05 1
351.2066 0.30 8
351.7075 0.02 1
352.2395 0.14 4
352.7456 0.08 2
353.2898 0.69 17
354.1882 0.32 8
355.2458 0.70 18
356.2552 0.27 7
357.2440 0.51 13
357.7748 0.09 2
358.2140 0.17 4
359.2585 0.58 15
360.1787 0.20 5
360.7616 0.02 1
361.3204 0.21 5
362.2011 0.19 5
363.2982 0.21 5
364.2190 0.18 5
365.2646 0.35 9
366.1476 0.26 7
366.4108 0.10 3
367.3078 0.49 12
368.2603 0.14 4
368.6050 0.07 2
369.3135 0.52 13
370.3028 0.27 7
371.2541 0.65 16
372.2506 0.18 5
373.2646 0.49 12
374.2632 0.10 3
374.6689 0.07 2
375.3399 0.20 5
376.3683 0.13 3
377.3222 0.27 7
378.1479 0.09 2
379.2199 0.39 10
379.9071 0.03 1
380.3658 0.20 5
381.2764 0.69 17
382.2996 0.30 8
383.3230 0.58 15
384.3708 0.15 4
385.2872 0.55 14
386.2729 0.24 6
387.3125 0.33 8
387.6349 0.14 4
388.3211 0.19 5
389.3142 0.20 5
390.2780 0.12 3
390.7877 0.07 2
391.3494 0.25 6
392.2095 0.09 2
393.2968 0.74 19
393.7181 0.13 3
394.2293 0.40 10
394.4997 0.17 4
395.2917 0.50 13
395.7753 0.06 2
396.2416 0.15 4
397.2401 0.29 7
398.2978 0.21 5
399.2845 2.69 68
399.8273 0.15 4
400.4083 0.14 4
401.3501 0.23 6
402.3459 0.15 4
403.2637 0.18 5
403.8450 0.08 2
404.1573 0.04 1
404.4246 0.05 1
404.7786 0.02 1
405.2871 0.14 4
405.7002 0.08 2
406.2365 0.13 3
406.5993 0.05 1
407.2607 0.22 6
407.6322 0.10 3
408.3458 0.25 6
409.2678 0.42 11
410.0527 0.10 3
410.4608 0.12 3
411.2563 0.33 8
412.4009 0.12 3
413.2783 0.52 13
414.3242 0.14 4
414.7881 0.02 1
415.2695 0.25 6
415.6518 0.02 1
416.2531 0.07 2
416.5486 0.01 0
417.3342 0.21 5
418.3563 0.15 4
419.2917 0.18 5
419.5872 0.07 2
420.2601 0.23 6
421.3974 0.11 3
421.7278 0.04 1
422.2670 0.02 1
422.6339 0.04 1
422.9505 0.07 2
423.2845 0.10 3
424.0464 0.03 1
424.4848 0.04 1
425.2538 0.17 4
425.7549 0.03 1
426.2664 0.14 4
427.2914 0.29 7
428.3070 0.24 6
429.2909 0.47 12
429.8455 0.07 2
430.4106 0.09 2
431.1252 0.22 6
431.4956 0.12 3
431.7721 0.08 2
432.3268 0.54 14
433.2990 0.27 7
434.2800 0.26 7
434.5096 0.12 3
435.2942 0.39 10
435.9066 0.04 1
436.5103 0.08 2
437.3072 0.05 1
438.0015 0.06 2
438.3792 0.01 0
439.0196 0.09 2
439.3851 0.06 2
439.8115 0.03 1
440.3389 0.07 2
441.3572 0.13 3
442.2642 0.18 5
443.3228 0.31 8
443.7128 0.04 1
444.3797 0.35 9
445.4002 0.27 7
446.2787 0.24 6
446.8144 0.05 1
447.3275 0.09 2
448.1398 0.09 2
448.7295 0.03 1
449.3123 0.36 9
449.9281 0.07 2
450.3387 0.05 1
451.2435 0.10 3
452.0074 0.05 1
452.4686 0.02 1
453.1908 0.06 2
453.5459 0.05 1
454.3256 0.05 1
455.3666 0.24 6
456.2022 0.08 2
456.9961 0.03 1
457.4052 0.15 4
457.7883 0.08 2
458.3193 0.07 2
459.3206 0.32 8
460.2976 0.66 17
461.3357 1.31 33
462.3268 0.17 4
463.3354 0.08 2
464.1020 0.02 1
464.5689 0.02 1
465.0829 0.07 2
465.4140 0.09 2
466.1807 0.03 1
466.5955 0.08 2
467.3431 0.10 3
467.7091 0.02 1
468.2842 0.05 1
469.3596 0.13 3
469.5985 0.06 2
470.3690 0.16 4
470.8902 0.05 1
471.3383 0.28 7
473.3573 1.76 44
474.4211 0.22 6
475.3838 1.12 28
476.3535 0.61 15
477.3547 1.23 31
478.1642 0.12 3
479.1899 0.09 2
479.9227 0.07 2
480.3328 0.02 1
481.2349 0.11 3
481.6903 0.03 1
482.2068 0.09 2
482.5629 0.11 3
482.8177 0.05 1
483.4114 0.09 2
483.8483 0.03 1
484.3567 0.09 2
484.6039 0.05 1
484.9139 0.06 2
485.4310 0.25 6
486.2094 0.29 7
486.4583 0.13 3
487.3709 0.60 15
488.3409 2.74 69
489.3320 2.05 52
490.1140 0.14 4
490.9554 0.05 1
491.5808 0.04 1
492.5286 0.08 2
493.3457 0.06 2
493.8266 0.07 2
494.0862 0.06 2
494.3441 0.05 1
494.6421 0.04 1
495.3897 0.13 3
496.3517 0.05 1
496.6863 0.03 1
497.3259 0.22 6
498.5303 0.10 3
499.3880 0.30 8
500.3416 0.81 20
501.3667 0.19 5
502.3901 0.27 7
503.3492 0.50 13
504.2473 0.12 3
504.7111 0.06 2
505.3965 0.24 6
506.3802 0.08 2
507.3954 0.06 2
508.3896 0.05 1
508.8851 0.04 1
509.4398 0.04 1
510.0034 0.06 2
510.3959 0.02 1
511.0380 0.03 1
511.6364 0.10 3
512.2280 0.16 4
512.5574 0.11 3
513.3937 0.37 9
514.4009 0.51 13
515.3629 1.62 41
516.3651 0.39 10
516.9698 0.05 1
517.5555 0.09 2
518.1621 0.06 2
518.6154 0.06 2
519.3248 0.11 3
519.7275 0.05 1
520.4039 0.14 4
521.4658 0.09 2
522.3463 0.02 1
523.3000 0.21 5
523.6366 0.08 2
524.3847 0.11 3
525.3352 0.15 4
525.5201 0.07 2
526.3171 0.09 2
526.9520 0.08 2
527.4561 0.05 1
527.8067 0.05 1
528.4329 0.15 4
528.7958 0.08 2
529.4360 0.28 7
529.8494 0.07 2
530.8439 0.18 5
531.7093 0.08 2
532.2222 0.10 3
532.5398 0.09 2
532.8923 0.08 2
533.5554 0.12 3
534.4052 0.07 2
535.2272 0.05 1
535.6984 0.06 2
536.5030 0.08 2
537.3338 0.16 4
537.5782 0.14 4
537.8801 0.05 1
538.2415 0.08 2
538.6378 0.08 2
539.4233 0.40 10
540.2996 0.13 3
540.6572 0.12 3
541.4502 0.24 6
542.1909 0.24 6
543.6516 0.34 9
545.6772 0.24 6
546.4966 0.22 6
547.3753 0.33 8
548.7842 0.26 7
549.2933 0.26 7
550.0222 0.18 5
550.3379 0.15 4
551.2151 0.28 7
552.3574 0.52 13
553.3725 0.13 3
554.0074 0.14 4
554.4818 0.14 4
555.4517 0.25 6
556.5560 0.27 7
557.3934 0.67 17
558.4315 1.04 26
559.3597 0.85 21
560.5078 0.15 4
561.3856 0.28 7
562.3157 0.30 8
563.9230 0.30 8
565.2513 0.73 18
565.5463 0.29 7
566.3928 1.42 36
567.3424 0.25 6
567.8976 0.27 7
569.1266 0.26 7
569.8738 0.18 5
571.1606 0.24 6
572.4562 0.76 19
573.4097 0.16 4
573.9807 0.08 2
574.5256 0.16 4
575.3359 0.05 1
575.9349 0.04 1
576.6301 0.05 1
577.1034 0.08 2
578.4431 0.85 21
579.4039 1.29 32
580.4817 0.81 20
581.4531 0.88 22
582.5624 0.22 6
583.4536 0.56 14
584.4722 0.31 8
586.3594 0.24 6
587.1406 0.21 5
587.9289 0.10 3
588.7295 0.11 3
589.3058 0.14 4
589.7280 0.12 3
590.1362 0.11 3
590.7582 0.07 2
591.4678 0.19 5
592.4472 0.08 2
592.9571 0.04 1
593.3689 0.06 2
593.5967 0.03 1
593.9384 0.05 1
594.2397 0.03 1
594.5727 0.06 2
595.1002 0.06 2
595.4244 0.11 3
596.3409 0.12 3
597.5099 0.68 17
598.6106 1.85 46
599.5746 3.68 92
600.4160 0.36 9
601.6413 0.21 5
602.3845 0.11 3
603.1998 0.11 3
604.1237 0.07 2
604.8530 0.10 3
605.0669 0.05 1
605.7244 0.09 2
606.5555 0.09 2
607.5673 0.04 1
608.1775 0.08 2
608.5598 0.07 2
608.8456 0.06 2
609.9066 0.07 2
610.7221 0.18 5
611.7691 0.12 3
612.7797 0.19 5
613.2584 0.09 2
614.6860 1.10 28
615.6245 1.81 45
616.6515 1.08 27
617.5345 0.12 3
618.4367 0.10 3
619.2886 0.16 4
620.0156 0.15 4
620.7288 0.07 2
621.6571 0.17 4
622.6375 0.29 7
623.2709 0.13 3
623.8922 0.11 3
625.5287 0.82 21
626.0876 0.06 2
626.4747 0.28 7
627.0439 0.07 2
627.6479 0.10 3
628.5315 0.41 10
640.4821 33.42 840
641.5289 2.28 57
643.5181 6.35 160
658.3661 99.97 999
661.6279 7.36 185
662.9924 2.37 60
664.3638 1.05 26
665.8469 0.59 15
667.2081 0.36 9
668.5640 0.28 7
669.6779 0.22 6
670.4866 0.22 6
//
