MassBank Record: MSBNK-Kyoto_Univ-CA000079
ACCESSION: MSBNK-Kyoto_Univ-CA000079
RECORD_TITLE: Mutatoxanthin; FAB-EBEB; MS2; m/z: 584.42; [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
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000079.jpg
CH$NAME: Mutatoxanthin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H56O3
CH$EXACT_MASS: 584.42295
CH$SMILES: C(O3)(C=C(C23C)C(CC(C2)O)(C)C)C(C)=CC=CC(C)=CC=CC=C(C=CC=C(C)C=CC(=C(C)1)C(C)(C)CC(C1)O)C
CH$IUPAC: InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-22,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34+,36?,40-/m1/s1
CH$LINK: CAS
31661-06-0
CH$LINK: INCHIKEY
IFYMEZNJCAQUME-HHBFRJADSA-N
SP$SCIENTIFIC_NAME: Capsicum annuum L.
SP$LINEAGE: cellular organisms; Eukaryota; Viridiplantae; Streptophyta; Streptophytina; Embryophyta; Tracheophyta; Euphyllophyta; Spermatophyta; Magnoliophyta; eudicotyledons; core eudicotyledons; asterids; lamiids; Solanales; Solanaceae; Solanoideae; Capsiceae; Capsicum
SP$LINK: NCBI-TAXONOMY 4072
AC$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 504.4802
MS$FOCUSED_ION: PRECURSOR_M/Z 584.42
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=504.4802). set 999 for peak(m/z=584.3780,rel=1401).
PK$SPLASH: splash10-0fsl-2920020000-25b7be93ebdda05fa521
PK$NUM_PEAK: 572
PK$PEAK: m/z int. rel.int.
13.0247 0.01 0
14.0231 0.03 0
15.0349 0.21 3
18.9470 0.01 0
22.9965 0.04 1
25.0321 0.03 0
26.0250 0.24 3
27.0352 1.99 28
28.0433 0.18 3
29.0466 2.44 34
30.0479 0.04 1
31.0326 0.37 5
36.0114 0.01 0
37.0290 0.19 3
37.3213 0.01 0
38.0273 0.53 7
38.3404 0.01 0
39.0409 5.44 76
40.0449 0.70 10
41.0556 10.82 152
42.0545 0.32 4
43.0423 18.41 258
44.0496 0.29 4
44.6192 0.01 0
45.0485 0.46 6
46.9748 0.01 0
48.1401 0.01 0
49.0396 0.08 1
49.4041 0.02 0
50.0357 1.37 19
51.0388 3.53 49
52.0466 1.32 19
53.0555 6.52 91
54.0616 0.33 5
55.0696 15.80 222
56.0649 0.39 5
57.0869 11.88 167
58.0862 0.14 2
59.0708 2.24 31
59.5478 0.03 0
60.0709 0.03 0
60.4143 0.01 0
61.0389 0.13 2
61.3383 0.01 0
62.0473 0.82 11
63.0521 2.69 38
64.0487 0.59 8
65.0607 5.71 80
66.0643 1.01 14
67.0744 10.75 151
68.0809 0.55 8
69.0785 12.00 168
70.0785 0.29 4
70.5219 0.02 0
71.0655 2.98 42
71.5526 0.01 0
72.0713 0.06 1
73.0766 0.07 1
74.0339 0.64 9
75.0678 1.10 15
76.0482 0.74 10
77.0614 17.36 243
78.0687 3.28 46
79.0739 16.20 227
80.0715 2.74 38
81.0878 16.61 233
81.6773 0.03 0
82.0832 0.78 11
82.5424 0.03 0
83.0894 6.65 93
84.0678 0.24 3
85.0860 9.92 139
86.0576 0.38 5
87.0651 0.69 10
87.5865 0.01 0
88.0550 0.20 3
89.0956 1.82 26
90.0972 0.77 11
91.0890 38.28 537
92.0953 3.70 52
93.1038 27.56 386
94.1052 2.00 28
95.1109 22.20 311
96.0953 1.39 19
97.1024 3.03 42
98.0842 0.27 4
98.5333 0.02 0
99.1008 0.47 7
100.0632 0.14 2
101.0757 0.60 8
101.3898 0.12 2
102.0929 1.76 25
103.0942 6.38 89
104.1070 2.89 41
105.1092 46.09 646
106.1161 5.22 73
107.1247 21.73 305
108.1180 2.30 32
109.1224 13.84 194
109.6259 0.06 1
110.1201 0.94 13
110.5867 0.04 1
111.1069 2.12 30
112.0855 0.15 2
113.1007 0.54 8
114.0895 0.67 9
115.0840 18.53 260
116.0998 7.04 99
117.0961 19.62 275
118.0980 4.43 62
119.1057 47.59 667
120.1120 6.06 85
121.1099 21.57 302
122.0992 3.33 47
123.0998 10.48 147
124.0876 1.09 15
125.0767 15.78 221
126.0785 1.10 15
127.0745 6.83 96
128.0775 21.23 298
129.0789 25.74 361
130.0873 10.37 145
131.0927 28.22 396
132.0936 6.31 88
133.1043 25.59 359
134.1032 3.29 46
135.0947 16.32 229
136.0931 6.05 85
137.0904 7.08 99
138.0902 0.76 11
139.0752 3.37 47
140.0802 1.24 17
141.0746 18.30 257
142.0846 16.96 238
143.0928 31.62 443
144.0991 10.72 150
145.1079 35.99 505
146.1031 4.27 60
147.1081 18.40 258
148.1068 2.02 28
149.1123 9.72 136
150.1114 1.53 21
151.0953 16.65 233
152.0977 8.27 116
153.0938 10.19 143
154.1069 5.35 75
155.1092 19.85 278
156.1256 13.87 194
157.1297 31.20 437
158.1331 6.63 93
159.1463 20.47 287
160.1471 3.21 45
161.1427 8.10 114
162.1451 2.76 39
163.1423 8.05 113
164.1419 1.83 26
165.1273 26.15 367
166.1255 5.96 84
167.1378 13.94 195
168.1539 6.15 86
169.1584 19.94 280
170.1608 8.45 118
171.1655 18.37 258
172.1664 4.72 66
173.1665 12.09 169
174.1615 2.24 31
175.1720 8.79 123
176.1384 1.91 27
177.1428 4.03 56
178.1195 8.34 117
179.1283 14.33 201
180.1423 14.69 206
181.1480 31.26 438
182.1468 7.21 101
183.1493 19.21 269
184.1524 4.78 67
185.1622 10.77 151
186.1636 2.88 40
187.1580 5.69 80
188.1425 1.22 17
189.1352 7.57 106
190.1541 3.26 46
191.1268 7.65 107
192.1257 4.99 70
193.1343 17.07 239
194.1344 6.82 96
195.1366 16.69 234
196.1500 5.21 73
197.1503 15.11 212
198.1481 3.23 45
199.1570 7.18 101
200.1438 1.73 24
201.1523 3.91 55
202.1143 3.72 52
203.1345 6.99 98
204.1309 1.98 28
205.1294 6.78 95
206.1405 4.72 66
207.1445 12.74 179
208.1552 5.93 83
209.1557 11.57 162
210.1627 2.86 40
211.1672 7.41 104
212.1783 2.04 29
213.1624 4.17 58
214.1729 1.06 15
215.1517 5.03 71
216.1525 2.10 29
217.1690 5.52 77
218.1675 2.56 36
219.1696 6.87 96
220.1722 3.17 44
221.1920 22.69 318
222.1908 3.05 43
223.1916 7.29 102
224.2005 2.03 28
225.2083 4.43 62
226.1904 1.63 23
227.1821 2.61 37
228.1772 1.62 23
229.1836 4.35 61
230.1857 1.71 24
231.1978 4.51 63
232.2016 2.04 29
233.2058 5.80 81
234.2196 3.52 49
235.2168 5.30 74
236.2237 1.55 22
237.2233 4.30 60
238.2233 1.33 19
239.2004 3.04 43
240.2011 1.13 16
241.1836 2.60 36
242.1773 1.23 17
243.1991 3.16 44
244.2074 1.44 20
245.1898 3.16 44
246.2235 1.76 25
247.2267 6.13 86
248.2163 1.34 19
249.2278 3.62 51
250.2305 1.18 17
251.2381 2.40 34
252.2383 1.83 26
253.2265 2.40 34
254.2258 0.82 11
255.2223 2.58 36
256.2192 1.03 14
257.2377 3.16 44
258.2409 1.36 19
259.2350 3.53 49
260.2357 1.10 15
261.2382 2.47 35
262.2425 0.90 13
263.2534 2.26 32
264.2708 1.15 16
265.2403 2.19 31
266.2350 0.53 7
267.2455 1.85 26
268.2439 0.76 11
269.2581 2.28 32
270.2493 0.91 13
271.2641 3.39 48
272.2729 1.74 24
273.2618 2.40 34
274.2696 1.64 23
275.2613 1.67 23
276.2459 0.69 10
277.2776 1.45 20
278.2721 0.62 9
279.2591 1.23 17
280.2760 0.47 7
281.2651 1.60 22
282.2871 0.85 12
283.2830 2.39 34
284.2775 0.96 13
285.2785 3.27 46
286.2892 2.71 38
287.2985 3.71 52
288.2924 0.59 8
289.2992 1.41 20
290.2764 0.30 4
291.2662 1.09 15
292.3048 0.58 8
293.2829 0.88 12
294.2642 0.48 7
295.2833 1.11 16
296.2729 0.57 8
297.2799 2.23 31
298.2841 1.41 20
299.2822 5.73 80
300.2852 0.77 11
301.2713 1.11 16
301.6417 0.07 1
302.2654 0.41 6
303.2722 0.98 14
304.2715 0.89 12
305.2568 0.72 10
306.2424 0.24 3
307.2657 0.87 12
308.2455 0.43 6
309.2473 1.26 18
310.2995 0.74 10
311.2704 2.09 29
312.2901 2.48 35
313.2819 1.56 22
314.2596 0.26 4
315.2722 0.81 11
316.2676 0.25 4
317.2993 0.78 11
318.2403 0.30 4
319.2896 0.90 13
320.2733 0.23 3
321.2729 0.88 12
322.3024 0.49 7
323.2867 1.06 15
324.2774 0.55 8
325.2950 5.55 78
326.2924 0.28 4
326.5861 0.09 1
327.2836 0.41 6
328.2924 0.24 3
329.2824 0.63 9
330.2884 0.25 4
330.7144 0.09 1
331.2898 0.63 9
332.3024 0.29 4
333.2916 0.70 10
334.3187 0.44 6
335.3042 0.97 14
336.3249 0.78 11
337.2939 2.08 29
338.3196 0.65 9
339.2827 0.44 6
340.2647 0.15 2
341.2973 0.33 5
341.6996 0.08 1
342.3127 0.13 2
343.2622 0.47 7
344.2968 0.23 3
344.6632 0.07 1
345.3237 0.67 9
346.3335 0.51 7
346.6827 0.07 1
347.3151 0.69 10
348.3016 0.34 5
349.3056 0.99 14
350.3192 1.09 15
351.3408 1.95 27
352.3248 37.16 521
353.3057 1.13 16
354.2727 0.16 2
355.3138 0.30 4
356.3378 0.11 2
357.2847 0.30 4
357.6723 0.08 1
358.3436 0.23 3
359.3239 0.57 8
360.2949 0.31 4
361.3338 0.98 14
362.3602 0.67 9
363.3404 1.93 27
364.3523 1.13 16
365.3391 6.17 86
366.3607 0.17 2
366.7849 0.05 1
367.3257 0.24 3
367.7672 0.04 1
368.3113 0.19 3
368.6552 0.05 1
369.3918 0.23 3
370.3887 0.14 2
371.3700 0.40 6
372.3957 0.69 10
373.3647 0.91 13
374.3590 0.67 9
375.3693 1.18 17
376.3718 2.92 41
377.3763 1.38 19
378.3729 2.26 32
379.3964 0.79 11
380.2938 0.08 1
381.2939 0.20 3
382.2625 0.12 2
383.2850 0.18 3
384.3044 0.16 2
385.4075 0.36 5
385.8037 0.13 2
386.4130 0.79 11
387.3555 0.76 11
388.3864 1.27 18
389.3607 1.90 27
390.3619 0.55 8
391.3743 2.17 30
392.3331 0.25 4
393.3489 0.15 2
394.2526 0.05 1
394.6445 0.04 1
395.3461 0.16 2
396.3701 0.10 1
397.3880 0.17 2
397.6583 0.07 1
398.3870 0.64 9
399.3799 0.30 4
401.3769 0.57 8
402.4159 6.34 89
403.4171 2.36 33
404.4199 24.46 343
405.3612 0.38 5
406.2567 0.20 3
407.4244 0.14 2
408.4246 0.09 1
409.3822 0.08 1
410.5033 0.10 1
411.3877 0.25 4
412.4222 0.34 5
413.3968 0.21 3
413.8375 0.03 0
414.4726 0.13 2
415.4205 0.31 4
416.3859 0.24 3
417.3909 1.09 15
418.3802 0.36 5
419.4171 1.64 23
420.3718 0.17 2
421.3440 0.06 1
422.3906 0.07 1
423.4579 0.27 4
424.4004 0.15 2
425.4110 0.59 8
426.3971 0.23 3
427.3167 0.12 2
428.4275 0.23 3
429.3568 0.33 5
429.7376 0.08 1
430.4236 0.36 5
431.3941 1.40 20
432.4011 7.69 108
433.4034 0.22 3
433.8698 0.06 1
434.3741 0.12 2
434.6809 0.08 1
435.3355 0.13 2
436.3460 0.09 1
437.3724 0.29 4
438.4179 10.97 154
439.3971 0.31 4
440.4776 0.11 2
441.4553 0.32 4
442.3477 0.07 1
442.6752 0.04 1
442.8936 0.02 0
443.4490 0.17 2
443.8557 0.06 1
444.4001 0.25 4
445.4036 0.54 8
445.8135 0.08 1
446.4387 0.13 2
446.8851 0.09 1
447.4471 0.20 3
447.8223 0.05 1
448.4175 0.11 2
449.2962 0.16 2
450.4568 0.10 1
451.4022 0.43 6
452.5044 0.08 1
453.4420 0.13 2
454.2783 0.12 2
455.4616 0.14 2
456.6307 0.13 2
457.4657 0.28 4
457.7334 0.17 2
458.4005 0.15 2
459.3940 0.12 2
460.3211 0.10 1
461.3980 0.22 3
462.2921 0.18 3
463.3888 0.18 3
464.4350 1.48 21
465.4369 0.88 12
466.4643 0.10 1
467.4775 0.15 2
469.4503 0.29 4
472.0758 0.31 4
474.6211 0.74 10
476.3732 0.53 7
477.4410 0.84 12
478.4646 0.46 6
479.4565 0.19 3
479.7909 0.08 1
480.7370 0.08 1
481.6260 0.14 2
482.3630 0.10 1
483.3949 0.21 3
488.6980 2.53 35
491.4768 11.87 166
492.4824 5.29 74
493.1855 0.31 4
494.2150 0.18 3
494.8391 0.17 2
495.4124 0.16 2
496.5387 0.12 2
497.4971 0.17 2
498.3747 0.15 2
499.5250 0.18 3
501.4644 0.22 3
502.4500 0.66 9
504.4802 71.26 999
505.4454 1.12 16
506.3268 0.26 4
507.3254 0.15 2
508.2528 0.09 1
509.4909 0.16 2
510.4946 0.19 3
511.4792 0.19 3
512.4433 0.10 1
512.8397 0.05 1
513.5232 0.18 3
514.0545 0.04 1
514.4668 0.06 1
515.4529 0.07 1
515.9227 0.02 0
516.5128 0.07 1
516.8513 0.06 1
517.5363 0.06 1
518.0220 0.04 1
518.9918 0.07 1
519.7782 0.06 1
521.2165 0.08 1
522.3954 0.10 1
523.4652 0.21 3
524.4686 0.25 4
525.4910 0.28 4
526.4819 1.62 23
527.5330 0.19 3
528.4464 0.32 4
529.4468 0.17 2
530.4633 0.16 2
530.9208 0.03 0
531.7283 0.07 1
532.3332 0.03 0
533.4511 0.12 2
533.8818 0.04 1
534.3347 0.04 1
535.4575 0.10 1
536.6802 0.13 2
537.5655 0.12 2
538.4573 0.27 4
539.4885 0.73 10
540.4959 1.30 18
541.4591 0.40 6
541.8361 0.16 2
542.4572 0.22 3
543.1543 0.10 1
544.1334 0.15 2
545.2204 0.13 2
547.0237 0.18 3
548.4976 0.19 3
549.5610 0.17 2
551.3171 1.09 15
552.4885 0.19 3
553.4428 0.76 11
554.5176 0.74 10
555.5069 0.52 7
566.5281 27.37 384
567.5385 3.58 50
568.5331 3.79 53
569.5310 34.06 477
584.3780 99.96 999
587.9665 4.23 59
589.3359 1.46 20
590.4204 0.63 9
//
