MassBank Record: MSBNK-Kyoto_Univ-CA000097
ACCESSION: MSBNK-Kyoto_Univ-CA000097
RECORD_TITLE: Pyrrhoxanthinol; FAB-EBEB; MS2; m/z: 570.33; [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] CA000097.jpg
CH$NAME: Pyrrhoxanthinol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C37H46O5
CH$EXACT_MASS: 570.33452
CH$SMILES: C(C12C)C(CC(C)(C)C(C=Cc(c(=O)3)cc(=CC(C)=CC=CC=CC=C(C)C#CC(C4(C)C)=C(C)CC(C4)O)o3)(O2)1)O
CH$IUPAC: InChI=1S/C37H46O5/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)41-31)17-18-37-35(6,7)23-30(39)24-36(37,8)42-37/h9-14,17-19,21,29-30,38-39H,20,22-24H2,1-8H3/b11-9+,12-10+,18-17+,25-13+,26-14+,31-19-/t29-,30+,36-,37+/m1/s1
CH$LINK: CAS
54369-11-8
CH$LINK: INCHIKEY
JPHOIGCQEIPBBI-RHYXJIAFSA-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$FOCUSED_ION: BASE_PEAK 552.2960
MS$FOCUSED_ION: PRECURSOR_M/Z 570.33
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=552.2960). set 999 for peak(m/z=570.3022,rel=1871).
PK$SPLASH: splash10-0fk9-2961150000-b7c4eae316145ca13b2e
PK$NUM_PEAK: 617
PK$PEAK: m/z int. rel.int.
0.0100 0.01 0
5.8425 0.01 0
7.9379 0.02 0
12.9072 0.01 0
14.0053 0.02 0
15.0251 0.10 2
19.0120 0.01 0
21.5955 0.02 0
21.8713 0.01 0
22.9870 0.04 1
25.0277 0.01 0
26.0160 0.13 2
27.0238 0.81 15
28.0266 0.06 1
29.0333 1.03 19
30.0331 0.01 0
31.0146 0.18 3
33.0699 0.01 0
35.1586 0.04 1
35.9748 0.02 0
37.0148 0.14 3
38.0138 0.31 6
39.0267 2.55 48
40.0368 0.32 6
41.0432 5.14 96
42.0313 0.19 4
43.0226 16.98 318
44.0264 0.16 3
45.0331 0.25 5
47.0380 0.02 0
48.6602 0.01 0
49.0020 0.05 1
49.2784 0.01 0
50.0129 0.73 14
51.0232 1.84 34
51.5439 0.05 1
52.0314 0.59 11
53.0398 2.48 46
53.7053 0.04 1
54.0446 0.15 3
55.0501 4.73 89
56.0701 0.22 4
56.3367 0.02 0
57.0699 2.77 52
57.4472 0.04 1
58.0168 0.04 1
59.0539 0.54 10
60.0446 0.01 0
60.9906 0.23 4
62.0126 0.47 9
63.0268 1.95 37
64.0312 0.37 7
64.3179 0.02 0
64.6145 0.02 0
65.0433 2.58 48
66.0451 0.50 9
67.0484 3.54 66
68.0532 0.25 5
69.0508 5.97 112
70.0423 0.32 6
71.0458 2.18 41
72.0918 0.03 1
73.0338 0.06 1
74.0205 0.70 13
74.4419 0.01 0
75.0350 0.86 16
76.0318 0.50 9
77.0403 5.94 111
77.4135 0.09 2
77.6084 0.06 1
78.0456 1.49 28
79.0478 4.72 88
79.6767 0.03 1
80.0566 0.59 11
80.5508 0.01 0
81.0620 3.39 63
81.5916 0.01 0
82.0477 0.29 5
82.4288 0.01 0
83.0662 5.40 101
84.0408 0.09 2
84.3013 0.02 0
85.0698 3.83 72
86.0317 0.36 7
86.5224 0.01 0
87.0455 2.22 42
88.0326 0.28 5
89.0476 1.34 25
90.0574 0.51 10
91.0658 11.66 218
91.4903 0.05 1
92.0738 0.79 15
92.5729 0.02 0
93.0752 4.11 77
94.0888 0.54 10
94.5638 0.05 1
95.0755 4.76 89
95.5216 0.04 1
95.7111 0.02 0
96.0695 0.39 7
97.0733 0.82 15
98.0427 0.51 10
98.6965 0.02 0
99.0493 0.47 9
100.0474 0.15 3
101.0330 0.47 9
102.0534 1.18 22
103.0691 3.11 58
104.0788 1.30 24
105.0851 11.59 217
106.0866 0.76 14
107.0864 4.99 93
108.0747 0.69 13
109.0846 3.10 58
110.0656 0.36 7
110.5979 0.02 0
111.0695 1.02 19
111.4893 0.01 0
112.0096 0.07 1
113.0608 0.57 11
113.5221 0.05 1
114.1056 0.47 9
115.0556 9.66 181
115.5010 0.07 1
116.0607 2.37 44
117.0606 5.11 96
118.0700 1.18 22
118.5996 0.09 2
119.0702 8.02 150
119.5195 0.08 1
120.0650 0.73 14
120.5339 0.02 0
121.0693 5.92 111
121.5808 0.04 1
122.0696 0.96 18
123.0591 2.09 39
123.6195 0.03 1
124.0703 0.21 4
124.3746 0.02 0
125.0665 2.46 46
126.0381 0.92 17
126.6007 0.09 2
127.0559 3.98 74
128.0451 10.80 202
129.0532 9.67 181
130.0625 2.91 54
131.0608 5.77 108
132.0397 1.30 24
133.0569 4.65 87
134.0504 0.82 15
134.5442 0.04 1
135.0479 2.69 50
136.0443 0.72 13
136.5643 0.06 1
137.0473 1.45 27
137.5955 0.03 1
138.0515 0.28 5
138.5505 0.11 2
139.0360 2.60 49
140.0479 0.87 16
141.0470 9.07 170
142.0582 5.46 102
143.0622 8.29 155
144.0658 2.24 42
145.0606 8.01 150
145.5842 0.05 1
146.0760 1.15 22
147.0658 3.58 67
148.0636 0.61 11
148.4686 0.07 1
149.0470 3.12 58
150.0662 1.10 21
151.0724 2.15 40
152.0655 5.99 112
153.0665 6.85 128
154.0782 3.05 57
155.0796 8.98 168
156.0903 3.48 65
157.1005 6.65 124
158.0848 1.96 37
159.0981 3.72 70
160.0840 0.70 13
161.0820 2.28 43
161.4747 0.08 1
162.0949 0.57 11
163.0833 2.73 51
163.5869 0.20 4
164.1091 1.17 22
165.0891 11.65 218
166.0896 4.03 75
167.1207 7.58 142
168.1204 2.79 52
169.1213 7.55 141
170.1231 1.96 37
171.1113 4.79 90
172.1130 1.64 31
173.1013 3.44 64
173.5658 0.07 1
174.0930 0.71 13
175.0983 2.00 37
176.0601 1.55 29
177.0938 2.45 46
178.0868 8.01 150
179.0962 11.05 207
180.0948 3.63 68
181.0955 7.60 142
182.1026 2.61 49
183.1060 5.63 105
183.4892 0.19 4
184.0957 1.28 24
185.0960 3.74 70
186.0870 0.91 17
187.0771 1.85 35
187.5473 0.15 3
188.0836 0.87 16
189.0605 5.68 106
190.0839 2.19 41
191.0807 7.02 131
192.0866 5.13 96
193.0888 8.37 157
194.0916 3.65 68
195.0963 7.05 132
196.1002 2.13 40
197.0960 4.79 90
198.0908 1.11 21
199.0891 2.70 51
200.0619 1.32 25
201.0988 2.73 51
202.0755 6.08 114
203.0802 5.88 110
204.0810 1.94 36
205.0911 5.94 111
206.0944 3.05 57
207.1054 6.17 115
208.1111 3.69 69
209.1043 5.57 104
210.1052 1.18 22
210.4273 0.15 3
211.1095 3.65 68
212.0866 0.66 12
213.0962 2.66 50
214.1323 1.26 24
215.1050 6.27 117
216.1101 2.42 45
217.1113 5.41 101
218.1261 2.81 53
219.1383 6.12 115
220.1321 2.82 53
221.1438 4.56 85
221.5229 0.25 5
222.1355 1.69 32
223.1407 3.43 64
224.0997 0.96 18
225.1437 2.19 41
226.1107 2.13 40
227.1234 2.87 54
228.1103 2.41 45
229.1333 5.59 105
230.1494 2.20 41
231.1439 4.49 84
232.1447 2.36 44
233.1503 5.29 99
234.1635 2.42 45
235.1552 5.19 97
236.1472 1.54 29
237.1601 3.00 56
238.1441 0.91 17
239.1314 3.78 71
240.1454 1.33 25
241.1480 3.21 60
242.1422 1.68 31
243.1396 4.41 83
244.1639 2.10 39
245.1547 4.44 83
246.1678 1.86 35
247.1623 3.84 72
248.1409 0.96 18
249.1580 3.09 58
250.1651 1.61 30
251.1800 2.92 55
252.1599 2.16 40
253.1651 3.14 59
254.1529 1.38 26
255.1569 2.71 51
256.1580 1.28 24
257.1697 3.22 60
257.6160 0.09 2
258.1891 1.37 26
259.1616 3.74 70
260.1713 1.54 29
261.1798 3.57 67
262.1827 1.11 21
263.1609 2.53 47
264.1437 0.66 12
265.1593 2.35 44
266.1515 1.51 28
267.1780 2.71 51
268.1856 1.21 23
269.1743 2.64 49
270.2017 1.07 20
271.1835 2.87 54
272.1936 1.15 22
273.1925 2.44 46
274.1925 0.79 15
275.1958 2.53 47
276.1698 1.34 25
277.2002 2.52 47
278.2072 0.82 15
279.1982 1.99 37
280.1598 1.05 20
281.1883 2.18 41
282.2141 0.90 17
283.2002 2.24 42
284.1702 0.97 18
285.2086 2.78 52
286.2117 1.06 20
287.1898 2.07 39
288.1845 0.97 18
289.2171 2.00 37
290.2151 0.64 12
291.2029 1.59 30
292.1851 0.84 16
293.2045 2.52 47
294.1901 0.93 17
295.1862 1.84 34
296.1767 0.78 15
297.1985 1.72 32
298.1939 0.85 16
299.1998 2.04 38
300.1749 0.77 14
300.5548 0.13 2
301.2302 2.64 49
302.1893 1.59 30
303.1888 2.55 48
304.1898 0.57 11
304.5374 0.18 3
305.1971 1.56 29
306.1942 0.77 14
307.2093 1.83 34
308.1785 0.83 16
309.2000 1.54 29
310.1428 0.57 11
311.1884 1.70 32
312.1689 0.64 12
313.1733 1.59 30
314.1973 0.72 13
315.1783 1.44 27
316.2488 0.52 10
317.1929 1.26 24
318.1715 0.57 11
319.2248 3.66 69
320.2186 0.83 16
321.1963 3.93 74
322.1682 0.61 11
323.1998 1.15 22
324.1571 0.45 8
325.1832 1.67 31
326.1946 0.53 10
327.1837 1.34 25
328.2104 0.39 7
329.1805 0.95 18
330.1971 0.35 7
331.1600 0.66 12
331.5572 0.07 1
332.2152 0.78 15
332.6593 0.14 3
333.2301 1.27 24
334.2318 0.38 7
335.2263 2.28 43
336.2239 1.00 19
337.2171 0.98 18
338.2628 0.38 7
339.2191 1.18 22
340.2308 0.39 7
341.1978 0.92 17
342.1382 0.39 7
342.6263 0.10 2
343.2145 0.82 15
344.1283 0.15 3
345.1422 0.62 12
346.2564 0.37 7
347.2050 0.62 12
348.2314 0.29 5
348.6035 0.10 2
349.2550 0.89 17
350.1681 0.42 8
351.2114 0.87 16
352.2205 0.47 9
353.2223 1.14 21
354.1509 0.21 4
355.2053 0.97 18
356.1522 0.21 4
357.2458 0.64 12
358.2543 0.44 8
359.2178 0.51 10
360.1810 0.23 4
360.6447 0.04 1
361.2267 0.49 9
362.2186 0.26 5
362.6286 0.09 2
363.2256 0.70 13
364.2224 0.22 4
365.2042 0.71 13
366.2132 0.36 7
367.2208 0.81 15
368.1491 0.32 6
369.2304 0.94 18
370.2414 0.24 4
371.2480 0.66 12
372.2638 0.27 5
373.2375 0.66 12
374.2596 0.18 3
374.6577 0.04 1
375.2758 0.33 6
376.2098 0.15 3
376.5017 0.05 1
377.2518 0.57 11
378.3088 0.16 3
378.6801 0.07 1
379.2657 0.64 12
380.2316 0.22 4
381.2321 0.60 11
382.1683 0.19 4
383.2350 0.78 15
384.2524 0.25 5
385.2519 0.67 13
386.2305 0.23 4
386.7761 0.03 1
387.2917 0.66 12
387.6350 0.11 2
388.2391 0.24 4
389.2811 0.66 12
390.2632 0.29 5
391.2289 0.46 9
392.1828 0.18 3
393.1938 0.41 8
394.1718 0.15 3
395.2310 0.50 9
396.1823 0.16 3
397.2957 0.59 11
397.7115 0.05 1
398.3313 0.20 4
399.2829 0.56 10
400.3037 0.23 4
401.2480 0.42 8
402.2825 0.77 14
403.2496 0.44 8
404.2603 0.46 9
405.2779 0.29 5
405.8368 0.10 2
406.3523 0.11 2
407.2679 0.63 12
408.3021 0.16 3
409.2839 0.77 14
410.2358 0.19 4
411.2538 0.49 9
411.8206 0.12 2
412.2944 0.19 4
413.2542 0.36 7
414.2125 0.30 6
415.2609 0.73 14
416.2734 0.59 11
417.2695 0.70 13
418.2042 0.17 3
418.7293 0.12 2
419.3311 0.18 3
420.2690 0.12 2
420.6186 0.08 1
421.3015 0.28 5
421.6812 0.10 2
422.1294 0.26 5
422.4143 0.11 2
423.3333 0.50 9
424.3724 0.14 3
425.2812 0.81 15
426.3010 0.21 4
427.2729 1.02 19
427.6703 0.13 2
428.3199 0.24 4
429.3579 0.29 5
430.1861 0.16 3
430.5597 0.05 1
431.2859 0.30 6
431.7631 0.08 1
432.3903 0.09 2
433.2112 0.24 4
433.6764 0.12 2
434.2662 0.28 5
435.2884 0.47 9
435.8063 0.06 1
436.2026 0.14 3
436.7340 0.04 1
437.2744 0.43 8
437.7789 0.10 2
438.3254 0.10 2
439.2953 0.53 10
440.3135 0.27 5
441.2806 0.59 11
442.3530 0.23 4
443.2392 0.82 15
444.1765 0.15 3
444.7428 0.05 1
445.3468 0.24 4
445.9868 0.10 2
446.3609 0.18 3
446.6990 0.09 2
447.2940 0.22 4
448.3444 0.25 5
449.3107 0.34 6
450.2229 0.30 6
451.2675 0.43 8
452.3453 0.28 5
453.2638 0.56 10
453.7990 0.08 1
454.2741 0.23 4
454.7658 0.12 2
455.1853 0.32 6
456.2484 0.37 7
456.6046 0.09 2
457.3629 0.29 5
458.3284 0.18 3
461.0243 0.75 14
461.8835 0.28 5
463.1844 0.40 7
464.3427 0.20 4
465.3509 0.43 8
466.2900 0.28 5
467.2533 0.64 12
468.3052 0.78 15
469.3062 0.86 16
470.2787 0.90 17
470.5898 0.16 3
471.2933 0.34 6
472.2719 0.20 4
472.6147 0.07 1
473.2927 0.15 3
474.2039 0.16 3
474.6940 0.08 1
475.3511 0.28 5
476.8098 0.38 7
478.3482 0.81 15
478.7227 0.25 5
479.2958 0.42 8
480.2614 0.36 7
481.3310 0.71 13
481.7342 0.30 6
482.6729 0.19 4
483.3198 0.53 10
484.2883 0.40 7
485.3429 1.02 19
486.3810 0.63 12
487.1894 0.10 2
487.6596 0.10 2
488.3854 0.20 4
489.5215 0.19 4
490.5524 0.11 2
491.3714 0.44 8
492.4942 0.15 3
493.3029 0.41 8
493.7718 0.09 2
495.3292 1.17 22
496.3275 2.74 51
497.2792 0.44 8
497.8235 0.22 4
498.8174 0.16 3
499.4128 0.32 6
500.2730 0.22 4
501.2776 0.30 6
501.9438 0.32 6
502.7906 0.17 3
503.6765 0.12 2
504.2691 0.11 2
505.3642 0.25 5
505.7659 0.18 3
506.4444 0.14 3
507.3952 0.30 6
507.8481 0.11 2
509.1420 0.61 11
510.2705 0.34 6
511.3407 1.42 27
512.3524 0.72 13
513.3145 0.35 7
513.8834 0.11 2
514.3593 0.34 6
514.7121 0.14 3
515.3801 0.15 3
516.1998 0.22 4
517.3439 0.14 3
517.9160 0.15 3
519.2644 0.58 11
519.9942 0.12 2
520.4327 0.13 2
521.2707 0.17 3
522.4932 0.23 4
523.4034 0.63 12
524.3452 0.38 7
525.3831 0.69 13
526.3580 0.82 15
527.2999 0.73 14
528.6566 0.53 10
529.5250 0.54 10
530.9359 0.66 12
531.7774 0.53 10
533.8152 1.05 20
535.1167 0.42 8
537.2210 4.27 80
538.2897 0.29 5
539.8772 0.51 10
541.3641 0.57 11
542.4091 0.47 9
552.2960 53.37 999
553.3866 2.70 51
555.3851 26.14 489
556.4907 0.75 14
570.3022 99.97 999
573.6411 2.25 42
574.8634 1.02 19
//
