MassBank Record: MSBNK-Kyoto_Univ-CA000055
ACCESSION: MSBNK-Kyoto_Univ-CA000055
RECORD_TITLE: Eschscholtzxanthin; FAB-EBEB; MS2; m/z: 566.41; [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, Yoshihiro Ito, Yasuhiro Fujiwara and Keiji Hashimoto, Structures and Antioxidative Activity of retro Carotenoids from the Berries of the Japanese Yew (in Japanese), Taxus cuspidata, Journal of Japan Oil Chemists' Society, 45, 641-646 (1996).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000055.jpg
CH$NAME: Eschscholtzxanthin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H54O2
CH$EXACT_MASS: 566.41238
CH$SMILES: OC(C=1)CC(C)(C)C(=CC=C(C=CC=C(C)C=CC=CC(=CC=CC(=CC=C(C(C)(C)2)C(=CC(O)C2)C)C)C)C)C1C
CH$IUPAC: InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-36,41-42H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24-/t35-,36-/m1/s1
CH$LINK: CAS
472-75-3
CH$LINK: LIPIDBANK
VCA0021
CH$LINK: NIKKAJI
J277.884J
CH$LINK: INCHIKEY
DHHWDJUUTBWANN-WUEUEEBUSA-N
CH$LINK: COMPTOX
DTXSID20415091
AC$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 119.0876
MS$FOCUSED_ION: PRECURSOR_M/Z 566.41
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=119.0876). set 999 for peak(m/z=566.4211,rel=4583).
PK$SPLASH: splash10-014i-2920020000-5a505ba134873923abe8
PK$NUM_PEAK: 722
PK$PEAK: m/z int. rel.int.
11.9724 0.01 0
13.0050 0.01 0
14.0184 0.01 0
15.0266 0.10 5
22.9853 0.17 8
25.0075 0.01 0
26.0150 0.10 5
27.0256 1.03 47
28.0355 0.12 6
29.0340 0.90 41
30.0187 0.01 0
31.0218 0.15 7
36.5975 0.01 0
37.0094 0.08 4
37.2139 0.01 0
38.0173 0.32 15
39.0258 2.19 100
39.5781 0.02 1
40.0316 0.20 9
40.5187 0.01 0
41.0399 4.91 225
42.0153 0.09 4
42.3364 0.01 0
43.0317 5.16 237
44.0375 0.06 3
45.0367 0.15 7
47.0739 0.01 0
49.0194 0.04 2
49.3659 0.01 0
50.0146 0.57 26
51.0280 1.34 61
52.0372 0.42 19
53.0385 2.82 129
54.0521 0.14 6
55.0495 6.39 293
56.0611 0.15 7
57.0572 1.16 53
57.8229 0.01 0
58.0742 0.07 3
59.0532 1.70 78
59.7076 0.01 0
60.0239 0.06 3
60.4933 0.02 1
60.9824 0.04 2
61.2711 0.01 0
62.0306 0.32 15
63.0456 1.15 53
63.5205 0.02 1
64.0377 0.23 11
64.4411 0.02 1
65.0409 2.30 105
66.0517 0.45 21
67.0532 3.61 166
67.4446 0.01 0
68.0442 0.18 8
69.0520 5.93 272
69.5730 0.04 2
70.0478 0.07 3
71.0470 0.90 41
71.6106 0.02 1
72.0254 0.01 0
73.0363 0.07 3
74.0150 0.27 12
75.0423 0.59 27
75.3855 0.04 2
75.6736 0.05 2
76.0791 0.25 11
77.0425 7.78 357
78.0472 1.33 61
79.0536 6.83 313
80.0605 0.93 43
81.0640 6.68 306
82.0338 0.37 17
82.4733 0.01 0
83.0629 2.31 106
83.4519 0.03 1
84.0683 0.05 2
85.0726 0.78 36
86.0426 0.26 12
87.0341 0.24 11
88.0497 0.12 6
88.4781 0.04 2
89.0512 1.09 50
89.4768 0.11 5
90.0551 0.32 15
91.0651 16.56 759
91.6687 0.02 1
92.0737 1.36 62
93.0794 10.65 488
94.0779 0.76 35
95.0795 6.53 299
95.5493 0.03 1
96.0728 0.35 16
97.0902 1.21 55
98.0460 0.28 13
99.1054 0.17 8
99.4890 0.01 0
100.0127 0.03 1
101.0448 0.29 13
101.4547 0.10 5
102.0854 0.80 37
103.0728 2.97 136
103.6488 0.04 2
104.0647 1.27 58
105.0861 21.16 970
106.0961 1.38 63
107.1014 10.59 486
108.1038 1.06 49
109.0998 6.27 287
109.6662 0.04 2
110.0816 0.49 22
110.6569 0.01 0
111.0890 3.92 180
112.0753 0.09 4
113.0538 0.25 11
113.4528 0.13 6
114.0432 0.26 12
115.0715 9.26 425
115.4892 0.15 7
116.0773 3.63 166
117.0712 8.68 398
118.0760 1.58 72
119.0876 21.79 999
120.0805 2.08 95
121.0869 12.80 587
121.5284 0.12 6
122.0757 2.26 104
123.0808 4.64 213
124.0805 0.41 19
125.0855 1.16 53
126.0484 0.51 23
126.4589 0.06 3
127.0723 3.56 163
128.0662 11.03 506
129.0709 11.94 547
130.0809 5.44 249
130.5454 0.09 4
131.0785 12.27 563
132.0773 2.56 117
133.0896 12.62 579
134.0784 1.41 65
135.0793 9.19 421
136.0884 0.61 28
137.0821 8.92 409
138.0382 0.37 17
138.6008 0.15 7
139.0492 1.32 61
139.5282 0.05 2
140.0516 0.73 33
141.0675 9.69 444
142.0706 8.99 412
143.0817 15.84 726
144.0855 5.84 268
145.0917 17.71 812
146.0906 2.57 118
147.0946 8.28 380
147.5329 0.15 7
148.0995 0.72 33
149.1040 3.28 150
149.6046 0.06 3
150.1318 0.51 23
150.5184 0.11 5
151.0991 2.00 92
152.0840 3.64 167
153.0852 5.02 230
154.0999 2.55 117
155.1043 9.48 435
156.1095 6.89 316
157.1170 16.72 767
158.1324 3.49 160
159.1332 11.38 522
160.1123 1.36 62
160.6246 0.11 5
161.1259 4.16 191
162.1306 0.58 27
163.1332 1.19 55
164.0900 0.58 27
165.1096 6.67 306
165.5830 0.13 6
166.1160 2.82 129
167.1245 6.30 289
168.1430 2.69 123
169.1287 9.85 452
170.1519 4.16 191
171.1447 9.23 423
172.1354 2.18 100
173.1409 8.41 386
174.1400 0.92 42
175.1526 3.78 173
176.0907 0.96 44
177.1458 1.44 66
178.1121 3.82 175
179.1132 6.67 306
180.1092 3.12 143
181.1215 8.41 386
182.1146 3.53 162
182.5664 0.18 8
183.1253 7.30 335
183.5689 0.21 10
184.1367 1.78 82
185.1344 5.06 232
186.1356 1.15 53
187.1274 2.36 108
188.1613 0.49 22
189.1070 3.26 149
190.1034 0.92 42
191.1047 3.51 161
192.1180 3.29 151
193.1089 6.87 315
194.1205 4.05 186
195.1154 8.49 389
196.1237 2.26 104
197.1370 7.50 344
198.1205 1.18 54
198.6945 0.09 4
199.1464 3.15 144
200.1396 0.77 35
200.5370 0.08 4
201.1362 1.91 88
202.1132 2.42 111
203.1065 3.11 143
204.1263 1.12 51
205.1206 3.52 161
206.1111 2.55 117
207.1208 5.68 260
208.1282 2.44 112
209.1432 7.82 359
210.1399 1.73 79
211.1429 3.63 166
211.5656 0.21 10
212.1463 0.72 33
213.1386 1.80 83
214.1604 0.53 24
215.1376 2.49 114
216.1269 1.09 50
217.1530 2.58 118
217.5841 0.20 9
218.1504 1.20 55
218.5759 0.14 6
219.1642 3.00 138
220.1756 2.02 93
220.5622 0.13 6
221.1728 3.93 180
222.1720 1.53 70
223.1773 3.39 155
223.7348 0.09 4
224.2210 0.68 31
225.1908 2.56 117
226.1959 1.05 48
227.2015 1.25 57
228.1228 0.73 33
229.1694 1.80 83
230.1766 1.18 54
231.1579 2.41 110
232.1776 0.94 43
233.1714 2.97 136
233.5736 0.14 6
234.1772 1.36 62
234.5242 0.14 6
235.1805 2.52 116
236.2089 0.73 33
237.2042 1.98 91
238.1750 0.46 21
239.1768 1.83 84
240.2140 0.59 27
240.5764 0.16 7
241.1742 1.29 59
242.1493 0.70 32
243.1861 1.38 63
243.5884 0.10 5
244.1707 0.89 41
245.1877 1.73 79
246.1890 0.95 44
247.2097 2.20 101
248.2014 0.72 33
249.1950 1.70 78
250.1741 0.45 21
250.5803 0.11 5
251.2446 1.24 57
251.7183 0.12 6
252.1774 0.50 23
252.6410 0.12 6
253.2177 1.50 69
254.2288 0.33 15
255.1915 0.89 41
256.2000 0.46 21
256.7506 0.08 4
257.2205 1.03 47
258.1723 0.81 37
258.5705 0.13 6
259.1964 1.78 82
260.1605 0.67 31
261.1867 1.64 75
262.2278 0.41 19
263.2281 1.18 54
264.2155 0.40 18
264.5054 0.07 3
264.7365 0.06 3
265.2340 0.91 42
266.2072 0.46 21
267.2012 0.97 44
267.6667 0.05 2
268.2589 0.39 18
269.2314 1.03 47
269.7782 0.17 8
270.2366 0.63 29
271.2333 1.26 58
272.2560 0.39 18
273.2057 1.17 54
273.6122 0.08 4
274.1895 0.67 31
274.7434 0.20 9
275.2414 1.14 52
275.5774 0.16 7
276.2479 0.46 21
277.2237 0.83 38
278.2307 0.35 16
278.5226 0.12 6
279.2527 0.69 32
280.2203 0.40 18
281.2148 0.88 40
281.7992 0.08 4
282.2243 0.52 24
283.2296 0.97 44
283.7271 0.07 3
284.2425 0.71 33
285.2040 0.78 36
286.2928 0.29 13
287.2473 0.76 35
288.2076 0.28 13
288.7021 0.04 2
289.2424 0.68 31
289.7089 0.05 2
290.2139 0.23 11
291.2875 0.64 29
292.2521 0.34 16
293.2538 0.59 27
294.1523 0.38 17
294.5543 0.04 2
295.2476 0.54 25
296.2441 0.38 17
296.6315 0.05 2
297.2334 0.48 22
297.7451 0.08 4
298.2392 0.28 13
299.2481 0.89 41
300.2218 0.32 15
301.2253 0.50 23
301.7642 0.02 1
302.2912 0.12 6
303.2670 0.40 18
304.2667 0.19 9
304.6844 0.05 2
305.2399 0.60 28
306.2059 0.17 8
307.2062 0.34 16
308.2067 0.26 12
308.7285 0.05 2
309.2726 0.37 17
310.2513 0.31 14
311.2391 0.35 16
311.6974 0.03 1
312.3131 0.15 7
312.7864 0.02 1
313.2627 0.38 17
314.2273 0.10 5
315.2514 0.51 23
316.2787 0.32 15
316.6930 0.09 4
317.3033 0.51 23
318.2657 0.20 9
318.7796 0.04 2
319.2891 0.32 15
319.7868 0.03 1
320.2340 0.15 7
321.2801 0.54 25
322.2982 0.16 7
323.2778 0.33 15
324.2576 0.19 9
325.2405 0.46 21
325.6912 0.04 2
326.4230 0.15 7
326.9064 0.07 3
327.2873 0.49 22
328.1904 0.21 10
328.7037 0.05 2
329.2574 0.37 17
330.2813 0.24 11
331.2694 0.45 21
332.2797 0.17 8
333.2798 0.48 22
334.3514 0.29 13
334.6963 0.08 4
335.2909 0.45 21
336.2900 0.34 16
336.8922 0.06 3
337.2759 0.45 21
337.8976 0.08 4
338.3155 0.10 5
339.3151 0.18 8
340.2926 0.09 4
341.2910 0.46 21
341.7211 0.09 4
342.4117 0.15 7
342.8388 0.04 2
343.2988 0.31 14
344.3856 0.18 8
345.3355 0.30 14
345.7837 0.06 3
346.2439 0.15 7
346.5760 0.06 3
346.7517 0.02 1
347.2879 0.40 18
348.2845 1.15 53
349.3006 0.29 13
350.2810 0.15 7
351.2244 0.14 6
352.0218 0.06 3
352.4258 0.10 5
353.2188 0.37 17
353.9777 0.08 4
354.3311 0.08 4
355.2153 0.27 12
356.2593 0.12 6
356.6978 0.06 3
357.3616 0.23 11
357.6943 0.08 4
358.2684 0.15 7
359.3492 0.24 11
360.2393 0.35 16
361.3084 0.53 24
362.3032 0.45 21
362.7387 0.05 2
363.2980 0.18 8
364.4258 0.07 3
365.3613 0.17 8
366.2656 0.06 3
366.6655 0.04 2
367.2759 0.15 7
368.3521 0.16 7
368.7477 0.02 1
369.3761 0.28 13
370.2898 0.18 8
371.3813 0.15 7
371.8234 0.03 1
372.3339 0.24 11
373.3212 0.29 13
373.6717 0.09 4
374.3460 0.33 15
374.7920 0.04 2
375.2754 0.25 11
375.6439 0.06 3
376.3243 0.23 11
377.1719 0.17 8
378.1792 0.12 6
379.3808 0.10 5
380.2854 0.13 6
381.2797 0.25 11
381.5843 0.10 5
382.2846 0.10 5
382.6161 0.04 2
383.3270 0.20 9
384.2873 0.07 3
384.8967 0.04 2
385.3598 0.27 12
385.6511 0.10 5
386.4369 0.13 6
387.3109 0.31 14
387.8369 0.05 2
388.4196 0.08 4
388.7664 0.01 0
389.2730 0.15 7
390.3730 0.06 3
390.5822 0.02 1
391.3625 0.10 5
391.8080 0.02 1
392.2700 0.11 5
393.2253 0.10 5
393.4750 0.11 5
394.3453 0.27 12
395.2276 0.17 8
395.5836 0.05 2
396.4660 0.16 7
397.4158 0.30 14
398.3493 0.18 8
399.3861 0.14 6
399.6375 0.06 3
400.4276 0.27 12
401.3389 0.31 14
401.9211 0.10 5
402.4105 0.83 38
403.3205 0.16 7
404.3136 0.14 6
404.5645 0.04 2
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405.5862 0.05 2
406.2241 0.05 2
407.0727 0.05 2
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409.5039 0.07 3
409.8402 0.05 2
410.3603 0.23 11
410.6084 0.07 3
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412.3961 0.23 11
413.3589 1.43 66
414.3667 0.62 28
415.3177 0.34 16
416.3316 0.15 7
416.5768 0.15 7
417.3246 0.09 4
417.9468 0.04 2
418.3178 0.14 6
418.7187 0.04 2
419.4367 0.13 6
420.4989 0.14 6
421.3747 0.12 6
422.4433 0.12 6
423.3819 0.13 6
423.5897 0.07 3
423.8901 0.03 1
424.5135 0.13 6
425.4852 0.11 5
426.3569 0.39 18
427.3691 0.56 26
428.3979 0.42 19
429.3686 0.25 11
430.1777 0.05 2
430.6040 0.02 1
431.3369 0.12 6
431.7258 0.03 1
431.9532 0.04 2
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433.4448 0.21 10
434.3934 0.20 9
435.0054 0.16 7
435.4752 0.13 6
435.7266 0.02 1
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438.4101 0.27 12
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460.3965 2.59 119
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467.3414 0.13 6
468.2491 0.09 4
468.7194 0.11 5
469.0475 0.10 5
469.4879 0.05 2
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470.3313 0.12 6
471.0879 0.10 5
471.5449 0.09 4
472.3914 0.67 31
473.1781 0.17 8
474.3904 4.23 194
475.3990 0.24 11
475.8696 0.10 5
476.2802 0.06 3
476.6984 0.05 2
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478.6470 0.07 3
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481.8208 0.03 1
482.2002 0.09 4
482.5780 0.15 7
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487.4074 0.72 33
488.3330 0.05 2
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489.8624 0.04 2
490.1350 0.02 1
490.5395 0.07 3
490.8031 0.02 1
491.4113 0.13 6
492.4226 0.48 22
493.2766 0.12 6
493.6871 0.06 3
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494.9788 0.08 4
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496.3994 0.07 3
496.6511 0.05 2
497.9745 0.04 2
498.5335 0.07 3
499.4313 0.04 2
499.9529 0.05 2
500.4401 0.06 3
500.8539 0.10 5
501.6424 0.08 4
501.9857 0.09 4
502.4174 0.05 2
502.8747 0.05 2
503.5238 0.11 5
504.1191 0.09 4
504.4114 0.07 3
504.6408 0.05 2
505.0082 0.04 2
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506.4057 0.11 5
507.2755 0.14 6
507.5559 0.14 6
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509.1434 0.07 3
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510.4271 0.28 13
511.2216 0.03 1
511.6091 0.02 1
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512.9080 0.03 1
513.3120 0.01 0
514.1066 0.03 1
514.5511 0.03 1
514.9807 0.05 2
515.3009 0.13 6
515.6451 0.07 3
515.9430 0.03 1
516.4878 0.03 1
516.8470 0.05 2
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518.0280 0.07 3
518.5010 0.08 4
519.4531 0.15 7
519.9426 0.03 1
520.5623 0.10 5
521.4711 0.60 28
522.1418 0.23 11
522.6824 0.12 6
523.0013 0.14 6
523.4205 0.21 10
524.3444 0.21 10
526.0680 0.19 9
526.5233 0.21 10
527.3679 0.23 11
528.4837 0.17 8
528.8417 0.13 6
529.1757 0.17 8
529.4258 0.14 6
530.3710 0.21 10
530.8218 0.14 6
531.5499 0.27 12
533.4315 2.15 99
534.0487 0.19 9
534.4922 0.11 5
535.3777 0.24 11
535.9471 0.02 1
536.5749 0.41 19
537.3885 0.12 6
538.0524 0.07 3
538.6893 0.28 13
539.3427 0.38 17
540.8803 0.56 26
547.5435 2.49 114
548.5540 21.04 965
549.5226 2.91 133
550.4223 0.96 44
551.5065 5.67 260
553.4073 0.37 17
554.0915 0.43 20
566.4211 99.96 999
568.4913 8.84 405
569.4095 4.51 207
570.4792 1.83 84
571.9100 0.78 36
573.2479 0.33 15
//
