MassBank Record: MSBNK-Kyoto_Univ-CA000067
ACCESSION: MSBNK-Kyoto_Univ-CA000067
RECORD_TITLE: Lutein; FAB-EBEB; MS2; m/z: 568.43; [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] CA000067.jpg
CH$NAME: Lutein
CH$NAME: Xanthophyll
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H56O2
CH$EXACT_MASS: 568.42803
CH$SMILES: C(C=C(C=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C)=CC=C(C)C=CC=C(C)C=CC(C1(C)C)C(C)=CC(O)C1
CH$IUPAC: InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1
CH$LINK: CAS
127-40-2
CH$LINK: CHEBI
28838
CH$LINK: KEGG
C08601
CH$LINK: LIPIDBANK
VCA0016
CH$LINK: PUBCHEM 10794
CH$LINK: INCHIKEY
KBPHJBAIARWVSC-RGZFRNHPSA-N
CH$LINK: COMPTOX
DTXSID8046749
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$FOCUSED_ION: BASE_PEAK 105.0856
MS$FOCUSED_ION: PRECURSOR_M/Z 568.43
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=105.0856). set 999 for peak(m/z=568.4209,rel=1511).
PK$SPLASH: splash10-066u-2910000000-5a840adafb9d10ef62f2
PK$NUM_PEAK: 603
PK$PEAK: m/z int. rel.int.
1.0070 0.02 0
1.2708 0.02 0
2.5603 0.02 0
3.3550 0.01 0
4.0143 0.01 0
4.6412 0.02 0
12.9897 0.02 0
13.1997 0.01 0
14.0078 0.04 1
15.0252 0.22 3
16.0357 0.01 0
19.0211 0.01 0
22.9843 0.01 0
23.4117 0.02 0
24.0041 0.01 0
25.0127 0.07 1
26.0110 0.37 6
27.0201 3.08 47
28.0333 0.25 4
29.0314 3.55 54
30.0129 0.03 0
31.0145 0.47 7
35.9931 0.02 0
36.2598 0.02 0
37.0024 0.31 5
37.2595 0.02 0
38.0129 1.00 15
38.4119 0.01 0
39.0252 8.08 122
40.0275 1.00 15
41.0384 15.73 238
42.0269 0.36 5
43.0323 11.40 172
44.0249 0.15 2
45.0321 0.42 6
45.3744 0.01 0
48.0380 0.02 0
48.2513 0.01 0
49.0005 0.17 3
49.2977 0.02 0
50.0129 2.32 35
50.4205 0.02 0
51.0202 5.34 81
52.0278 1.83 28
53.0365 9.99 151
54.0462 0.43 6
55.0499 22.48 340
56.0554 0.38 6
57.0624 7.29 110
58.0871 0.04 1
59.0506 2.90 44
60.0581 0.02 0
60.5022 0.01 0
61.0057 0.34 5
62.0257 1.28 19
63.0286 4.15 63
64.0346 0.93 14
65.0411 8.06 122
66.0445 1.67 25
67.0529 12.40 187
68.0544 0.53 8
69.0585 15.32 232
70.0455 0.18 3
71.0446 5.63 85
71.6756 0.01 0
72.0336 0.05 1
73.0394 0.12 2
74.0192 1.08 16
75.0364 1.61 24
76.0323 1.21 18
77.0399 25.22 381
78.0456 4.84 73
79.0518 23.95 362
80.0610 3.97 60
81.0655 27.99 423
82.0427 2.23 34
82.5367 0.08 1
83.0666 7.23 109
83.6780 0.02 0
84.0592 0.39 6
85.0658 7.15 108
85.5320 0.05 1
86.0255 0.43 6
87.0371 0.89 13
88.0653 0.40 6
89.0564 2.96 45
90.0575 1.01 15
91.0674 54.23 820
92.0720 5.54 84
93.0839 35.38 535
94.0797 2.23 34
95.0797 30.54 462
96.0713 1.04 16
97.0781 4.94 75
97.5894 0.04 1
98.0543 0.32 5
99.0638 0.32 5
100.0426 0.14 2
101.1071 0.95 14
102.0636 2.79 42
103.0717 9.62 145
104.0764 4.24 64
105.0856 66.10 999
106.0900 6.55 99
107.0978 28.51 431
108.0798 2.87 43
109.1019 17.39 263
110.0819 0.96 15
110.4275 0.09 1
111.0927 3.14 47
112.0679 0.12 2
113.0606 0.78 12
114.0629 1.07 16
115.0627 29.24 442
116.0626 10.46 158
117.0655 29.71 449
118.0711 5.26 79
119.0823 62.01 937
120.0828 6.80 103
121.0873 27.76 420
122.0771 1.96 30
122.4208 0.12 2
123.0750 26.07 394
124.0524 0.46 7
125.0638 1.30 20
126.0507 1.50 23
127.0537 10.56 160
128.0540 33.10 500
129.0555 38.95 589
130.0596 15.12 229
131.0636 41.32 624
132.0729 8.75 132
133.0779 33.94 513
134.0786 3.47 52
135.0736 14.63 221
136.0565 0.90 14
137.0722 6.23 94
138.0766 4.05 61
139.0586 5.52 83
140.0624 1.49 23
141.0534 28.15 425
142.0635 25.44 384
143.0690 46.20 698
144.0756 15.05 227
145.0845 54.54 824
146.0778 5.14 78
147.0916 18.16 274
148.0742 1.86 28
149.1025 6.54 99
150.0688 1.32 20
151.0892 4.59 69
152.0755 10.84 164
153.0739 15.07 228
154.0858 7.83 118
155.0888 30.13 455
156.0997 19.28 291
157.1072 42.13 637
158.1114 8.80 133
159.1192 23.90 361
160.1195 3.35 51
161.1191 9.10 138
162.0885 0.75 11
163.1207 3.58 54
164.1128 1.80 27
165.0972 23.77 359
166.1064 8.41 127
167.1164 20.36 308
168.1242 8.04 122
169.1282 27.31 413
170.1314 10.43 158
171.1369 20.65 312
172.1359 4.50 68
173.1456 12.54 190
174.1376 1.27 19
175.1515 7.90 119
176.1122 2.46 37
177.1218 3.56 54
178.0965 12.75 193
179.1017 20.16 305
180.1133 8.92 135
181.1142 22.58 341
182.1199 9.31 141
183.1192 23.99 363
184.1234 4.97 75
185.1310 10.93 165
186.1279 1.98 30
187.1367 5.30 80
188.0932 0.90 14
189.0990 6.51 98
190.0910 2.84 43
191.1008 11.06 167
192.1083 8.09 122
193.1035 17.11 259
194.1063 8.32 126
195.1184 22.99 347
196.1224 6.45 97
197.1255 19.44 294
198.1263 2.68 41
199.1377 6.83 103
200.1251 1.47 22
201.1346 4.10 62
202.0913 5.49 83
203.1033 7.29 110
204.1101 3.00 45
205.1058 8.14 123
206.1135 6.44 97
207.1174 13.88 210
208.1233 5.49 83
209.1296 16.18 245
210.1393 3.03 46
211.1524 7.87 119
212.1529 1.37 21
213.1539 3.43 52
214.1495 0.98 15
215.1252 6.31 95
216.1261 3.18 48
217.1390 7.00 106
218.1436 3.03 46
219.1560 7.70 116
220.1572 4.01 61
221.1646 9.87 149
222.1695 3.20 48
223.1763 8.24 125
224.1864 2.17 33
225.1941 4.16 63
226.1729 1.70 26
227.1711 2.27 34
228.1581 2.14 32
229.1602 4.61 70
230.1748 2.09 32
231.1637 5.27 80
232.1689 2.68 41
233.1789 6.76 102
234.1835 2.13 32
235.1957 6.12 92
236.1908 1.37 21
237.2008 4.27 65
238.1981 0.96 15
239.1767 3.04 46
240.1834 0.93 14
241.1744 2.52 38
242.1658 1.45 22
243.1736 3.67 55
244.1817 1.74 26
245.1843 4.09 62
246.1932 1.98 30
247.1965 4.70 71
248.2001 1.38 21
249.2056 3.59 54
250.1864 1.08 16
251.2336 2.15 32
252.1989 1.39 21
253.2041 2.14 32
254.1921 1.14 17
255.1944 2.90 44
256.2000 1.09 16
257.2074 3.19 48
258.2018 1.30 20
259.2127 3.35 51
260.2239 1.17 18
261.2178 3.48 53
262.2060 0.89 13
263.2343 2.82 43
264.2335 0.72 11
265.2255 1.92 29
266.2002 0.72 11
267.2090 1.72 26
268.2063 0.72 11
269.2290 2.41 36
270.2210 1.14 17
271.2383 2.07 31
272.2175 0.90 14
273.2497 1.94 29
274.2734 0.70 11
275.2531 2.33 35
276.2494 0.75 11
277.2370 1.40 21
278.2662 0.63 10
279.2469 1.25 19
280.2456 0.54 8
281.2298 1.32 20
282.2497 0.70 11
283.2698 2.45 37
284.2680 0.79 12
285.2680 1.71 26
285.7044 0.08 1
286.2474 0.55 8
287.2701 1.22 18
288.2781 0.48 7
289.2775 1.43 22
290.2415 0.40 6
290.6393 0.05 1
291.2886 0.74 11
292.2752 0.32 5
292.6821 0.07 1
293.2518 0.94 14
293.6587 0.08 1
294.2078 0.38 6
295.2514 1.12 17
296.2701 0.52 8
297.2578 1.40 21
298.2666 0.40 6
299.2503 0.93 14
300.2136 0.28 4
301.2644 0.87 13
302.2133 0.27 4
303.2557 0.70 11
304.2213 0.32 5
305.2463 0.76 11
306.2449 0.31 5
307.2392 0.74 11
308.2427 0.38 6
309.2612 0.62 9
310.2531 0.41 6
311.2527 0.60 9
312.3001 0.22 3
313.2480 0.70 11
314.2334 0.26 4
315.2679 0.74 11
316.2403 0.24 4
317.2633 0.50 8
318.2777 0.16 2
318.6927 0.10 2
319.2729 0.60 9
320.2668 0.33 5
321.2981 0.59 9
322.3027 0.26 4
323.2704 0.55 8
324.2397 0.28 4
325.2658 0.38 6
325.6530 0.03 0
326.2533 0.21 3
327.2768 0.53 8
327.7238 0.04 1
328.2766 0.21 3
329.2885 0.51 8
330.2782 0.24 4
331.3054 0.47 7
332.2492 0.26 4
332.7328 0.05 1
333.2969 0.89 13
334.3016 0.30 5
335.2975 0.83 13
335.9214 0.06 1
336.3116 0.40 6
337.3212 0.96 15
338.3251 0.72 11
339.2964 0.35 5
340.3900 0.11 2
341.2737 0.29 4
341.8698 0.06 1
342.2887 0.13 2
342.6032 0.06 1
343.2919 0.31 5
344.3072 0.20 3
344.7411 0.02 0
345.3286 0.45 7
346.3174 0.23 3
347.3197 0.72 11
348.3237 0.74 11
349.3145 0.94 14
350.3188 0.53 8
351.3441 0.41 6
352.3129 0.07 1
353.3057 0.19 3
354.3748 0.11 2
355.3142 0.24 4
355.7697 0.03 0
356.3104 0.13 2
357.3187 0.33 5
358.2928 0.16 2
359.3308 0.34 5
360.3733 0.36 5
361.3636 0.53 8
362.3585 0.62 9
363.3446 0.55 8
364.3413 0.29 4
365.2530 0.13 2
366.0542 0.08 1
367.3129 0.21 3
368.3026 0.09 1
369.3763 0.17 3
370.3813 0.10 2
371.3491 0.28 4
372.2466 0.12 2
373.3378 0.40 6
374.3404 0.28 4
375.3521 0.74 11
376.3579 0.49 7
377.3878 0.24 4
378.3073 0.07 1
378.5555 0.03 0
379.3823 0.14 2
379.6798 0.03 0
380.3064 0.08 1
381.3443 0.17 3
382.2193 0.09 1
383.3292 0.14 2
383.8558 0.04 1
384.3959 0.11 2
385.3356 0.21 3
385.8219 0.02 0
386.4145 0.15 2
387.3694 0.22 3
388.3438 0.23 3
388.9590 0.04 1
389.3482 0.15 2
390.3723 0.07 1
390.6718 0.02 0
391.3770 0.13 2
392.2066 0.06 1
392.6799 0.03 0
393.4092 0.11 2
393.8181 0.03 0
394.3244 0.06 1
394.8023 0.03 0
395.2936 0.09 1
395.6082 0.07 1
396.3783 0.11 2
396.7949 0.06 1
397.3897 0.28 4
397.7688 0.04 1
398.3802 0.19 3
398.7294 0.05 1
399.3964 0.34 5
400.4621 0.11 2
401.3990 0.39 6
402.3539 0.41 6
403.4125 0.49 7
404.3602 0.21 3
405.3882 0.11 2
405.7548 0.04 1
406.2889 0.06 1
407.2436 0.06 1
407.8840 0.03 0
408.6263 0.06 1
409.3777 0.10 2
409.8941 0.06 1
410.4210 0.10 2
411.3162 0.13 2
412.4166 0.20 3
413.3718 0.36 5
414.3796 0.54 8
415.3905 0.86 13
416.4134 0.57 9
417.4515 0.23 3
418.3518 0.05 1
419.3167 0.06 1
419.7496 0.01 0
420.4284 0.25 4
420.8929 0.06 1
421.4769 0.06 1
422.4454 0.07 1
423.3975 0.19 3
424.4604 0.08 1
425.4591 0.07 1
426.2977 0.07 1
428.4018 2.78 42
429.4143 1.79 27
430.4195 7.78 118
431.3603 0.25 4
432.3791 0.12 2
433.2856 0.09 1
434.0139 0.08 1
434.5564 0.07 1
435.1573 0.09 1
435.6624 0.07 1
436.3698 0.08 1
437.5990 0.12 2
441.3951 0.46 7
441.8465 0.21 3
443.4032 0.69 10
444.4951 0.20 3
445.4836 0.08 1
445.8031 0.05 1
446.3356 0.16 2
446.7617 0.08 1
447.3213 0.09 1
447.8539 0.05 1
448.2560 0.05 1
448.5966 0.02 0
449.3844 0.10 2
450.0746 0.03 0
450.7409 0.07 1
451.3097 0.07 1
452.4398 0.12 2
452.7010 0.05 1
453.5416 0.13 2
454.3522 0.19 3
457.9569 0.59 9
459.9782 0.26 4
461.4359 0.19 3
461.9668 0.07 1
462.4572 0.20 3
462.8952 0.04 1
463.4127 0.11 2
463.9407 0.02 0
464.4522 0.03 0
465.4483 0.08 1
466.3755 0.07 1
467.4003 0.31 5
468.4641 0.42 6
469.0253 0.10 2
469.5146 0.15 2
470.4165 0.14 2
470.7512 0.08 1
471.4806 0.12 2
471.9579 0.12 2
472.4502 0.14 2
476.4735 14.90 225
477.3894 0.19 3
478.4586 0.13 2
478.8370 0.04 1
479.4692 0.14 2
480.4094 0.09 1
481.4247 0.12 2
482.4295 0.17 3
483.3758 0.24 4
484.4677 1.47 22
485.1367 0.09 1
485.6362 0.06 1
486.6667 0.08 1
487.4903 0.40 6
488.4309 0.29 4
489.5022 0.78 12
490.2404 0.03 0
490.6230 0.03 0
491.2487 0.02 0
491.6104 0.03 0
491.7935 0.02 0
492.3232 0.07 1
492.6068 0.02 0
493.4113 0.16 2
494.5009 0.19 3
496.1189 0.19 3
497.4234 0.19 3
498.4803 0.18 3
498.9772 0.13 2
499.4622 0.07 1
500.1288 0.10 2
500.9726 0.12 2
501.8075 0.15 2
502.5809 0.12 2
503.3062 0.12 2
503.8018 0.12 2
504.7915 0.09 1
505.6371 0.04 1
506.2274 0.07 1
506.6720 0.05 1
507.1947 0.06 1
508.3950 0.08 1
509.4976 0.06 1
510.5063 0.18 3
511.4714 0.57 9
512.5009 2.02 31
513.2892 0.06 1
513.7179 0.05 1
515.0114 0.04 1
515.4401 0.02 0
515.8358 0.04 1
516.3694 0.02 0
517.0635 0.04 1
517.4818 0.06 1
518.1624 0.01 0
518.5042 0.01 0
518.8385 0.03 0
519.4307 0.05 1
520.5732 0.09 1
520.8760 0.03 0
521.5658 0.03 0
522.4370 0.12 2
523.4252 0.11 2
524.4885 0.30 5
525.1829 0.05 1
525.5368 0.10 2
526.2372 0.08 1
526.9767 0.03 0
527.4372 0.07 1
528.5367 0.08 1
529.4938 0.08 1
530.0938 0.06 1
531.2355 0.09 1
531.9166 0.10 2
532.5768 0.23 3
533.0089 0.06 1
533.7126 0.06 1
534.5544 0.24 4
535.4923 0.75 11
536.5248 0.24 4
536.9554 0.05 1
537.4852 0.16 2
538.4833 0.36 5
539.0461 0.04 1
539.5009 0.08 1
540.3805 0.06 1
549.5344 1.42 21
550.5676 10.45 158
551.5333 2.36 36
552.5381 2.46 37
553.5512 4.52 68
568.4209 99.96 999
571.6417 5.16 78
572.9220 1.65 25
//
