MassBank Record: MSBNK-Kyoto_Univ-CA000003
ACCESSION: MSBNK-Kyoto_Univ-CA000003
RECORD_TITLE: Antheraxanthin; 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
PUBLICATION: Maoka, T.; Fujiwara, Y.; Hashimoto, K.; Akimoto, N. Characterization of epoxy carotenoids by fast atom bombardment collision-induced dissociation MS2. Lipids 2004, 39,179-183. doi:10.1007/s11745-004-1217-3
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000003.jpg
CH$NAME: Antheraxanthin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H56O3
CH$EXACT_MASS: 584.42295
CH$SMILES: C(C=C(C=CC=C(C=CC(O3)(C3(C)2)C(CC(C2)O)(C)C)C)C)=CC=C(C=CC=C(C)C=CC(=C(C)1)C(C)(C)CC(C1)O)C
CH$IUPAC: InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1
CH$LINK: CAS
25494-44-4
CH$LINK: LIPIDBANK
VCA1012
CH$LINK: NIKKAJI
J17.014C
CH$LINK: INCHIKEY
OFNSUWBAQRCHAV-OYQUVCAXSA-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$FOCUSED_ION: BASE_PEAK 504.4592
MS$FOCUSED_ION: PRECURSOR_M/Z 584.42
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=504.4592). set 999 for peak(m/z=584.4319,rel=5793).
PK$SPLASH: splash10-001i-2921160000-bf96fce42d0e97376b75
PK$NUM_PEAK: 622
PK$PEAK: m/z int. rel.int.
2.1891 0.01 1
4.2684 0.01 1
6.9166 0.01 1
8.2092 0.01 1
10.1287 0.01 1
14.0047 0.01 1
14.9931 0.06 3
22.8094 0.01 1
24.6559 0.01 1
25.9886 0.06 3
26.9878 0.50 29
27.9962 0.05 3
29.0006 0.50 29
30.0080 0.01 1
30.9918 0.07 4
31.2321 0.01 1
33.0053 0.01 1
36.9813 0.06 3
37.9721 0.13 8
38.9867 1.33 77
39.9949 0.17 10
40.3146 0.01 1
40.9952 2.66 154
42.0031 0.09 5
42.9767 4.75 275
43.9774 0.08 5
44.9786 0.12 7
46.9767 0.01 1
48.9550 0.03 2
49.9544 0.36 21
50.9705 0.94 54
51.9819 0.37 21
52.9754 1.46 85
53.4126 0.01 1
53.6452 0.01 1
54.0006 0.10 6
54.3340 0.01 1
54.9871 3.49 202
56.0015 0.10 6
57.0007 2.47 143
58.0047 0.04 2
58.9806 0.47 27
60.0052 0.02 1
60.9299 0.05 3
61.9483 0.20 12
62.9660 0.75 43
63.9531 0.14 8
64.9718 1.30 75
65.9809 0.23 13
66.3969 0.01 1
66.9876 2.23 129
67.9920 0.10 6
68.9912 2.61 151
70.0006 0.08 5
70.9777 0.66 38
71.9749 0.01 1
73.0000 0.05 3
73.9678 0.20 12
74.9660 0.23 13
75.9752 0.18 10
76.9732 3.75 217
77.9796 0.82 48
78.9851 3.83 222
79.9751 0.50 29
80.9904 3.26 189
81.9928 0.15 9
82.9953 1.49 86
83.9393 0.05 3
84.3376 0.01 1
84.9925 1.99 115
85.9870 0.07 4
86.3620 0.02 1
86.9760 0.44 25
87.5171 0.01 1
87.9662 0.06 3
88.9938 0.41 24
89.9848 0.15 9
90.9903 7.67 444
92.0022 0.76 44
93.0002 5.28 306
93.9895 0.27 16
94.5081 0.03 2
95.0106 4.10 238
95.9952 0.26 15
96.9998 0.60 35
97.9983 0.08 5
99.0208 0.16 9
100.0317 0.03 2
100.9726 0.07 4
101.2161 0.04 2
102.0096 0.42 24
103.0180 1.55 90
104.0089 0.60 35
105.0128 8.94 518
106.0087 1.02 59
107.0246 4.15 240
107.5249 0.05 3
108.0093 0.35 20
109.0158 2.57 149
110.0157 0.19 11
110.4068 0.01 1
111.0088 0.44 25
112.0415 0.05 3
113.0238 0.24 14
113.9922 0.15 9
114.9874 3.80 220
115.9928 1.46 85
116.9939 3.81 221
117.9938 0.80 46
118.9980 9.15 530
119.9965 1.10 64
120.9936 3.91 227
121.9693 0.52 30
122.9878 1.93 112
123.9805 0.18 10
124.9517 2.47 143
125.9987 0.24 14
126.9724 1.48 86
127.9761 4.28 248
128.9826 5.07 294
129.9874 2.09 121
130.9849 5.62 326
131.9850 1.09 63
132.9849 4.65 269
133.9889 0.52 30
134.9824 3.00 174
135.9814 1.01 59
136.9644 1.26 73
137.9631 0.14 8
138.9687 0.68 39
139.9301 0.21 12
140.9701 3.83 222
141.9776 3.55 206
142.9831 6.09 353
143.9883 2.25 130
145.0019 7.06 409
145.9988 0.73 42
146.9967 3.01 174
147.9868 0.34 20
148.9941 1.66 96
149.9890 0.37 21
150.9878 2.86 166
151.9965 1.89 110
153.0002 2.29 133
154.0062 1.29 75
155.0058 4.15 240
156.0152 2.91 169
157.0254 6.56 380
158.0276 1.38 80
159.0337 4.29 249
160.0317 0.60 35
161.0365 1.49 86
162.0361 0.51 30
163.0426 1.56 90
164.0289 0.42 24
165.0235 5.38 312
166.0398 1.29 75
167.0390 2.95 171
168.0404 1.38 80
169.0499 3.71 215
170.0523 1.66 96
171.0599 3.52 204
172.0698 1.03 60
173.0669 2.47 143
174.1038 0.46 27
175.0708 1.83 106
176.0309 0.42 24
177.0459 0.86 50
178.0375 1.82 105
179.0282 3.08 178
180.0377 2.56 148
181.0463 6.00 348
182.0496 1.47 85
183.0520 3.78 219
184.0672 0.99 57
185.0603 1.98 115
186.0449 0.46 27
187.0514 1.12 65
188.0448 0.25 14
189.0359 1.67 97
190.0548 0.67 39
191.0303 1.57 91
192.0322 1.02 59
193.0362 3.44 199
194.0529 1.29 75
195.0474 3.36 195
196.0394 0.95 55
197.0624 3.21 186
198.0480 0.71 41
199.0508 1.42 82
200.0404 0.27 16
201.0672 0.91 53
202.0334 0.82 48
203.0460 1.47 85
204.0607 0.59 34
205.0468 1.34 78
206.0410 0.99 57
207.0587 2.89 167
208.0663 1.11 64
209.0605 2.32 134
210.0705 0.61 35
211.0780 1.64 95
212.0783 0.39 23
213.0683 0.80 46
214.0925 0.24 14
215.0681 1.16 67
216.0748 0.46 27
217.0605 1.23 71
218.0636 0.51 30
219.0702 1.56 90
220.0864 0.75 43
221.0877 3.98 231
222.0972 0.64 37
223.1040 1.58 92
224.1097 0.45 26
225.1066 0.89 52
226.0930 0.37 21
227.1232 0.57 33
228.1012 0.40 23
229.0997 0.92 53
230.0986 0.38 22
231.1031 0.91 53
232.1252 0.50 29
233.1168 1.19 69
234.1351 0.78 45
235.1198 1.23 71
236.0987 0.33 19
237.1135 0.90 52
238.1179 0.31 18
239.1195 0.73 42
240.1340 0.25 14
241.0836 0.53 31
242.1050 0.25 14
243.1081 0.70 41
244.1224 0.34 20
245.1526 0.63 37
246.1071 0.42 24
247.1163 1.02 59
248.1444 0.33 19
249.1232 0.70 41
250.1256 0.27 16
251.1735 0.50 29
252.1268 0.34 20
253.1302 0.54 31
254.1262 0.18 10
255.1396 0.54 31
256.1565 0.20 12
257.1280 0.81 47
258.1335 0.33 19
259.1440 0.72 42
260.1408 0.28 16
261.1394 0.64 37
262.1508 0.23 13
263.1673 0.52 30
264.1949 0.28 16
265.2057 0.44 25
266.2199 0.25 14
267.1907 0.34 20
268.1149 0.18 10
269.1768 0.44 25
270.1797 0.18 10
271.1782 0.71 41
272.1754 0.37 21
273.1666 0.44 25
274.1956 0.40 23
275.2009 0.55 32
276.1368 0.15 9
277.2122 0.40 23
278.0814 0.12 7
279.1604 0.31 18
280.2538 0.08 5
281.1706 0.34 20
282.1926 0.20 12
283.1866 0.50 29
284.1997 0.26 15
285.2099 0.59 34
286.1937 0.54 31
287.1903 0.63 37
288.2076 0.16 9
289.1984 0.38 22
290.1048 0.15 9
291.2120 0.21 12
292.2034 0.13 8
293.1841 0.18 10
293.5397 0.04 2
294.1101 0.07 4
295.2181 0.24 14
296.2355 0.14 8
297.1983 0.57 33
298.2020 0.31 18
299.1668 0.96 56
300.1647 0.15 9
301.1770 0.26 15
302.2633 0.12 7
303.2163 0.28 16
304.2183 0.20 12
305.2079 0.18 10
306.1207 0.04 2
307.1909 0.22 13
308.1968 0.07 4
309.1605 0.21 12
310.1763 0.18 10
311.1514 0.52 30
312.1975 0.59 34
313.2155 0.31 18
314.2479 0.11 6
315.2270 0.20 12
315.6017 0.04 2
316.2047 0.06 3
316.5574 0.01 1
317.2597 0.22 13
318.1276 0.12 7
319.2098 0.16 9
320.2639 0.05 3
321.1669 0.19 11
322.2466 0.10 6
323.2051 0.21 12
323.6671 0.03 2
324.2222 0.14 8
325.1873 0.95 55
326.2679 0.08 5
327.1766 0.12 7
328.2292 0.06 3
329.2408 0.11 6
329.6986 0.03 2
330.2669 0.08 5
331.2426 0.12 7
332.1427 0.11 6
333.2183 0.13 8
334.2925 0.08 5
334.6148 0.04 2
335.2621 0.24 14
336.2294 0.15 9
337.2679 0.56 32
338.2040 0.12 7
338.6382 0.02 1
339.2429 0.16 9
340.1683 0.04 2
340.6231 0.02 1
341.2375 0.12 7
342.2185 0.05 3
343.2470 0.11 6
344.2725 0.09 5
345.2176 0.12 7
346.2435 0.05 3
347.2411 0.17 10
347.8814 0.04 2
348.2767 0.12 7
349.2904 0.25 14
350.1936 0.16 9
351.2503 0.39 23
352.2376 5.94 344
353.2883 0.27 16
354.1604 0.07 4
354.8062 0.02 1
355.3792 0.05 3
356.2690 0.06 3
357.2997 0.13 8
358.3085 0.05 3
359.2747 0.17 10
360.2679 0.10 6
361.3073 0.24 14
362.3275 0.19 11
363.3071 0.42 24
364.2837 0.37 21
365.2715 1.20 70
366.2309 0.03 2
367.0700 0.04 2
367.4628 0.03 2
367.8080 0.02 1
368.9451 0.04 2
369.9510 0.02 1
370.3359 0.06 3
370.6005 0.03 2
371.2944 0.12 7
372.3117 0.17 10
373.2657 0.17 10
374.3419 0.14 8
375.2676 0.30 17
376.3076 0.60 35
377.2768 0.25 14
378.2902 0.40 23
379.2466 0.20 12
380.2253 0.05 3
381.2787 0.08 5
382.0612 0.03 2
383.0007 0.05 3
384.5646 0.04 2
385.3586 0.10 6
385.7136 0.05 3
386.3445 0.16 9
387.4049 0.26 15
388.3355 0.34 20
389.3185 0.40 23
390.3017 0.06 3
391.3056 0.39 23
391.9495 0.06 3
392.3604 0.06 3
393.2899 0.03 2
393.9197 0.02 1
394.4576 0.02 1
395.3509 0.03 2
396.3856 0.03 2
397.2679 0.09 5
398.2520 0.10 6
398.6616 0.02 1
399.2823 0.10 6
399.7808 0.02 1
400.4984 0.05 3
401.3098 0.12 7
402.3245 1.18 68
403.3329 0.56 32
404.3463 4.37 253
405.3598 0.09 5
405.7871 0.05 3
406.3400 0.06 3
407.2043 0.05 3
408.1593 0.03 2
408.7537 0.02 1
409.2611 0.06 3
409.7749 0.03 2
410.4156 0.05 3
411.3165 0.09 5
412.2841 0.09 5
413.3882 0.07 4
414.3465 0.10 6
415.3588 0.11 6
416.3839 0.17 10
417.3329 0.31 18
418.3868 0.06 3
419.3170 0.44 25
420.1616 0.03 2
420.7220 0.01 1
421.4031 0.03 2
422.3257 0.05 3
422.6163 0.02 1
423.3737 0.06 3
423.9312 0.02 1
424.3537 0.06 3
425.3765 0.16 9
426.3718 0.17 10
427.3890 0.04 2
428.3636 0.13 8
428.8445 0.04 2
429.3858 0.07 4
430.3287 0.18 10
431.3639 0.83 48
432.3229 1.62 94
433.3820 0.13 8
434.2999 0.04 2
434.9288 0.02 1
435.3688 0.04 2
436.1534 0.04 2
437.3607 0.09 5
438.3345 2.15 125
439.3101 0.11 6
440.4398 0.06 3
441.3488 0.10 6
441.9590 0.02 1
442.4151 0.04 2
443.3290 0.05 3
443.6883 0.02 1
444.2986 0.11 6
444.7294 0.01 1
445.3510 0.19 11
446.3208 0.05 3
447.3209 0.09 5
448.3067 0.05 3
449.0287 0.03 2
449.4214 0.08 5
449.7204 0.03 2
450.3439 0.04 2
451.3825 0.12 7
452.2016 0.06 3
452.4164 0.03 2
452.7186 0.02 1
453.3804 0.05 3
453.6795 0.02 1
454.1218 0.03 2
454.5529 0.03 2
455.4216 0.08 5
455.9276 0.02 1
456.8426 0.10 6
457.4998 0.06 3
458.1682 0.09 5
458.5327 0.05 3
459.3555 0.06 3
459.7837 0.03 2
460.3933 0.05 3
461.2843 0.04 2
462.0587 0.05 3
463.3196 0.06 3
464.3756 0.36 21
465.3315 0.17 10
465.7371 0.05 3
466.2747 0.03 2
467.1400 0.04 2
468.4461 0.07 4
469.3418 0.11 6
470.1580 0.06 3
470.8279 0.04 2
471.5439 0.09 5
472.0436 0.06 3
472.6929 0.08 5
473.4075 0.17 10
474.8319 0.25 14
475.9605 0.13 8
477.4076 0.29 17
478.3182 0.14 8
478.5586 0.08 5
479.3706 0.09 5
480.1524 0.02 1
480.5808 0.01 1
481.0617 0.03 2
481.3929 0.05 3
481.8579 0.04 2
482.1064 0.02 1
482.7243 0.05 3
483.4521 0.10 6
489.3978 0.73 42
490.3571 0.65 38
491.4294 2.42 140
492.4334 1.39 81
493.0714 0.17 10
493.8527 0.14 8
494.2967 0.06 3
494.7534 0.07 4
495.4473 0.06 3
496.4213 0.06 3
496.8112 0.03 2
497.3556 0.04 2
498.4045 0.06 3
499.4057 0.07 4
499.7368 0.02 1
500.4803 0.04 2
500.9467 0.02 1
502.4211 0.17 10
502.6902 0.09 5
504.4592 17.24 999
505.5118 0.28 16
506.3272 0.08 5
507.3178 0.04 2
508.4360 0.05 3
509.7246 0.07 4
510.4032 0.06 3
511.3352 0.10 6
511.6219 0.04 2
512.5349 0.05 3
513.2932 0.04 2
513.6262 0.02 1
513.9975 0.04 2
514.2700 0.02 1
515.1591 0.02 1
516.4317 0.07 4
517.2257 0.01 1
517.6943 0.05 3
518.3311 0.03 2
518.7647 0.03 2
519.0919 0.01 1
519.4255 0.02 1
519.6828 0.01 1
520.1752 0.02 1
520.6533 0.03 2
521.3316 0.04 2
521.9623 0.02 1
522.7868 0.02 1
523.4477 0.08 5
523.8766 0.02 1
524.4899 0.12 7
525.4878 0.11 6
526.4443 0.42 24
527.3597 0.06 3
528.5245 0.07 4
528.7772 0.03 2
529.5687 0.06 3
530.5016 0.05 3
531.3583 0.02 1
531.8670 0.05 3
532.8192 0.05 3
533.1593 0.02 1
533.5758 0.05 3
533.9478 0.03 2
534.4534 0.02 1
534.7411 0.03 2
535.1052 0.02 1
535.6425 0.06 3
536.4963 0.02 1
537.3326 0.05 3
537.6539 0.07 4
538.4680 0.05 3
539.4030 0.14 8
540.4478 0.32 19
541.5419 0.28 16
542.5057 0.08 5
543.2103 0.03 2
543.6096 0.03 2
543.9468 0.02 1
544.4924 0.04 2
544.9696 0.01 1
545.7236 0.03 2
546.3599 0.02 1
546.7131 0.02 1
547.5499 0.07 4
548.5999 0.19 11
549.4272 0.06 3
550.3612 0.07 4
551.5355 0.54 31
552.2882 0.05 3
552.6876 0.05 3
553.5120 0.18 10
554.5353 0.24 14
555.5745 0.25 14
556.6648 0.22 13
559.0779 0.16 9
561.6094 0.21 12
565.5065 0.62 36
566.5759 9.87 572
567.5308 1.07 62
568.5017 0.85 49
569.5252 9.68 561
570.6124 0.25 14
584.4319 99.97 999
//
