MassBank Record: MSBNK-Kyoto_Univ-CA000072
ACCESSION: MSBNK-Kyoto_Univ-CA000072
RECORD_TITLE: Anhydrolutein-III; FAB-EBEB; MS2; m/z: 550.42; [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: Khachik, F.; Englert, G.; Beecher, G. R.; Smith Jr. J. C. Isolation, structural elucidation, and partial synthesis of lutein dehydration products in extracts from human plasma. J. Chromatogr. B., 1995, 670, 219-233 doi:10.1016/0378-4347(95)00169-7
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000072.jpg
CH$NAME: Anhydrolutein-III
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H54O
CH$EXACT_MASS: 550.41747
CH$SMILES: C(=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C(C)=CC=CC=C(C=CC=C(C=CC(=C1C)C(CC=C1)(C)C)C)C
CH$IUPAC: InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-26,36,41H,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1
CH$LINK: INCHIKEY
BMQNSHDVIYZULR-FKKUPVFPSA-N
AC$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 104.9595
MS$FOCUSED_ION: PRECURSOR_M/Z 550.42
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=104.9595). set 999 for peak(m/z=550.2652,rel=1949).
PK$SPLASH: splash10-0udl-2910010000-df74653d502154508982
PK$NUM_PEAK: 992
PK$PEAK: m/z int. rel.int.
11.9639 0.03 1
12.9708 0.02 0
13.9726 0.07 1
14.9786 0.23 4
15.9851 0.01 0
17.9892 0.02 0
22.9324 0.03 1
24.2517 0.01 0
24.9431 0.07 1
25.9555 0.51 10
26.9572 3.10 60
27.1557 0.01 0
27.9631 0.23 4
28.9652 2.91 57
29.9390 0.01 0
30.9411 0.28 5
36.9346 0.44 9
37.2665 0.01 0
37.9369 0.95 19
38.2515 0.01 0
38.5555 0.02 0
38.9433 6.89 134
39.4925 0.01 0
39.9511 0.88 17
40.9602 14.88 290
41.2322 0.02 0
41.4686 0.01 0
41.9403 0.20 4
42.4217 0.01 0
42.9600 7.59 148
43.9364 0.14 3
44.9534 0.30 6
45.9885 0.02 0
47.9362 0.02 0
48.9260 0.19 4
49.1710 0.02 0
49.9300 2.16 42
50.1491 0.02 0
50.2856 0.02 0
50.6690 0.02 0
50.9340 4.35 85
51.3072 0.01 0
51.9431 1.29 25
52.9473 8.27 161
53.3231 0.02 0
53.9507 0.32 6
54.9594 16.90 329
55.9748 0.22 4
56.1521 0.02 0
56.9720 5.47 107
57.3420 0.03 1
57.9781 0.23 4
58.6265 0.02 0
58.9504 0.92 18
59.9050 0.04 1
60.9209 0.25 5
61.2366 0.02 0
61.9284 1.01 20
62.1330 0.02 0
62.6238 0.03 1
62.9290 3.36 66
63.3243 0.04 1
63.6990 0.02 0
63.9391 0.84 16
64.3988 0.02 0
64.9400 6.54 128
65.3678 0.04 1
65.9458 1.11 22
66.2551 0.01 0
66.9480 9.76 190
67.1212 0.03 1
67.5191 0.04 1
67.9517 0.33 6
68.4347 0.02 0
68.9580 10.56 206
69.4612 0.04 1
69.9609 0.14 3
70.4511 0.03 1
70.9448 1.47 29
71.6723 0.03 1
71.9688 0.03 1
72.9127 0.10 2
73.0846 0.03 1
73.2500 0.01 0
73.9102 1.01 20
74.1907 0.01 0
74.5200 0.01 0
74.9242 1.20 23
75.0529 0.17 3
75.9258 1.03 20
76.1270 0.04 1
76.3067 0.03 1
76.9249 19.68 384
77.1250 0.13 3
77.9308 3.24 63
78.1238 0.14 3
78.9403 17.12 334
79.1719 0.05 1
79.3476 0.02 0
79.6411 0.05 1
79.9477 1.62 32
80.3045 0.04 1
80.9505 16.72 326
81.1952 0.06 1
81.3798 0.02 0
81.9482 0.41 8
82.3860 0.05 1
82.9594 4.22 82
83.2783 0.02 0
83.7731 0.03 1
83.9505 0.14 3
84.1699 0.02 0
84.5177 0.02 0
84.9430 4.85 95
85.3791 0.02 0
85.9215 0.48 9
86.5451 0.02 0
86.9138 0.60 12
87.9239 0.26 5
88.0350 0.04 1
88.9313 1.86 36
89.0948 0.20 4
89.9393 0.57 11
90.9393 39.27 766
91.2674 0.09 2
91.9444 2.90 57
92.1738 0.03 1
92.9593 24.39 476
93.3709 0.06 1
93.9642 1.20 23
94.1272 0.03 1
94.9694 11.45 223
95.3140 0.10 2
95.5606 0.01 0
95.9633 0.38 7
96.4293 0.01 0
96.9616 1.17 23
97.1804 0.03 1
97.4542 0.01 0
97.9192 0.27 5
98.9313 0.25 5
99.9424 0.10 2
100.2124 0.02 0
100.9226 0.50 10
101.9435 1.99 39
102.9509 7.10 138
103.4338 0.11 2
103.9496 2.76 54
104.9595 51.24 999
105.3540 0.06 1
105.9643 4.52 88
106.9733 18.54 361
107.2681 0.12 2
107.9632 0.88 17
108.1884 0.04 1
108.4267 0.03 1
108.9815 8.45 165
109.3493 0.07 1
109.9557 0.18 4
110.2281 0.01 0
110.3896 0.03 1
110.9630 0.93 18
111.2137 0.03 1
111.5087 0.01 0
111.9653 0.03 1
112.9452 0.58 11
113.9314 0.67 13
114.9287 19.29 376
115.3150 0.16 3
115.9365 7.22 141
116.9355 18.78 366
117.3066 0.04 1
117.9426 3.36 66
118.9517 50.16 978
119.3136 0.16 3
119.9562 4.01 78
120.1897 0.03 1
120.9603 14.00 273
121.3432 0.08 2
121.9391 0.65 13
122.1592 0.03 1
122.3127 0.03 1
122.9683 2.06 40
123.2416 0.05 1
123.4542 0.07 1
123.7435 0.02 0
123.9612 0.15 3
124.9273 0.45 9
125.2391 0.04 1
125.4827 0.07 1
125.9063 0.81 16
126.9133 6.99 136
127.9215 22.46 438
128.9267 25.28 493
129.9319 10.43 203
130.9376 28.97 565
131.2627 0.20 4
131.9427 4.41 86
132.2964 0.18 4
132.9478 23.72 462
133.9312 1.44 28
134.9568 9.33 182
135.2181 0.11 2
135.9508 0.30 6
136.2162 0.03 1
136.9286 1.08 21
137.3240 0.04 1
137.4940 0.02 0
137.9106 0.37 7
138.4066 0.06 1
138.9152 2.69 52
139.9556 1.04 20
140.9245 17.81 347
141.9310 18.24 356
142.9366 30.73 599
143.9445 9.69 189
144.9515 31.60 616
145.9607 2.19 43
146.9746 8.03 157
147.9520 0.45 9
148.9697 2.61 51
149.9345 0.40 8
150.1935 0.17 3
150.9496 1.87 36
151.9300 6.75 132
152.9375 9.45 184
153.2630 0.18 4
153.9471 4.68 91
154.9595 19.16 374
155.9696 13.04 254
156.9780 28.04 547
157.9854 5.83 114
158.9936 17.75 346
159.9881 1.64 32
160.4512 0.13 3
161.0074 2.51 49
161.2296 0.07 1
161.9561 0.27 5
162.5577 0.08 2
162.9800 1.04 20
163.1419 0.17 3
163.9586 1.08 21
164.9703 15.20 296
165.9814 4.63 90
166.9846 12.56 245
167.9888 4.87 95
168.9925 17.43 340
169.9924 6.64 129
171.0064 14.57 284
172.0192 2.21 43
173.0123 11.36 221
173.9985 0.78 15
175.0248 6.65 130
175.9678 1.36 27
176.9725 1.69 33
177.9523 7.84 153
178.9595 12.41 242
179.9668 4.97 97
180.9689 12.91 252
181.3282 0.21 4
181.9768 5.44 106
182.9776 12.68 247
183.9931 3.04 59
184.9944 7.92 154
186.0022 1.22 24
187.0009 4.29 84
187.9560 0.45 9
188.4334 0.24 5
188.9494 4.00 78
189.2495 0.22 4
189.9492 1.50 29
190.9386 5.33 104
191.3706 0.14 3
191.9542 4.98 97
192.1700 0.20 4
192.9640 11.62 227
193.9717 5.67 111
194.9749 13.21 258
195.9767 3.28 64
196.9834 10.54 205
197.9830 1.55 30
199.0089 4.70 92
199.5240 0.20 4
199.9715 0.67 13
201.0113 2.72 53
201.9496 3.74 73
202.9536 4.22 82
203.9498 1.78 35
204.3103 0.11 2
204.9599 5.77 112
205.9673 4.46 87
206.3509 0.11 2
206.9733 9.47 185
207.4004 0.07 1
207.9855 3.62 71
208.9931 9.44 184
210.0024 1.78 35
210.3763 0.13 3
211.0063 4.08 80
211.3104 0.12 2
212.0172 0.71 14
212.2585 0.14 3
212.9987 1.47 29
214.0429 0.25 5
214.9713 3.47 68
215.9749 1.94 38
216.2315 0.09 2
216.9762 3.86 75
217.9975 2.50 49
218.9965 4.78 93
220.0115 2.52 49
221.0184 6.13 120
222.0421 1.98 39
222.2401 0.12 2
223.0420 4.25 83
223.3339 0.13 3
224.0117 0.81 16
225.0510 2.15 42
226.0038 0.94 18
227.0339 1.05 20
227.9962 1.41 27
228.3739 0.13 3
228.9999 2.98 58
230.0281 1.57 31
231.0124 3.31 65
232.0107 1.65 32
233.0140 4.42 86
234.0319 1.39 27
234.3263 0.07 1
235.0281 3.79 74
236.0416 0.97 19
236.4211 0.06 1
237.0567 2.51 49
237.3573 0.14 3
237.6644 0.07 1
238.0650 0.71 14
239.0319 1.96 38
239.9905 0.52 10
241.0378 1.39 27
241.2596 0.17 3
241.4736 0.11 2
241.6653 0.13 3
242.0115 0.90 18
242.2517 0.10 2
243.0098 2.37 46
243.3646 0.15 3
244.0051 1.19 23
245.0269 2.56 50
245.4075 0.14 3
246.0268 1.14 22
247.0309 3.21 63
247.4538 0.08 2
248.0400 0.91 18
248.3698 0.10 2
249.0585 2.27 44
249.3347 0.10 2
250.0407 0.78 15
251.0271 1.63 32
252.0161 1.04 20
253.0228 1.55 30
253.3444 0.07 1
254.0193 0.76 15
255.0397 1.57 31
255.2578 0.17 3
256.0139 0.61 12
257.0409 1.77 35
257.2722 0.09 2
258.0333 1.02 20
259.0478 1.97 38
259.3055 0.13 3
260.0079 0.75 15
260.4690 0.11 2
261.0703 2.28 44
262.0843 0.58 11
262.4811 0.12 2
263.0782 1.94 38
264.0809 0.35 7
265.0549 1.33 26
265.3533 0.11 2
266.0206 0.71 14
266.3362 0.10 2
267.0393 1.39 27
267.9290 0.46 9
268.4083 0.08 2
269.0557 1.28 25
270.0507 0.72 14
270.5307 0.05 1
271.0582 1.26 25
271.5634 0.07 1
272.0825 0.67 13
273.0727 1.38 27
273.3851 0.09 2
274.0916 0.46 9
274.6143 0.33 6
275.0718 1.94 38
275.5175 0.10 2
276.0529 0.38 7
277.0634 0.97 19
278.0951 0.55 11
278.3267 0.08 2
279.0684 0.85 17
280.0498 0.57 11
280.4433 0.04 1
281.0652 0.94 18
281.2613 0.16 3
281.5380 0.07 1
282.0815 0.48 9
282.2624 0.08 2
283.0695 1.11 22
283.3377 0.06 1
283.5267 0.06 1
284.0559 0.58 11
284.6030 0.07 1
285.0728 1.21 24
285.6437 0.09 2
286.0919 0.33 6
287.0722 0.95 19
287.3687 0.06 1
288.0910 0.33 6
288.3103 0.08 2
289.0725 0.98 19
289.4437 0.06 1
290.0951 0.30 6
291.0280 0.79 15
291.3975 0.02 0
291.5938 0.06 1
292.0954 0.35 7
292.3181 0.07 1
293.0486 0.50 10
294.0741 0.39 8
294.3036 0.09 2
294.6475 0.06 1
295.0813 0.58 11
295.4722 0.06 1
296.0709 0.51 10
296.5776 0.05 1
297.0487 0.68 13
297.3346 0.04 1
297.5781 0.03 1
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299.0481 0.62 12
300.0352 0.35 7
300.2788 0.05 1
301.0410 0.70 14
301.3728 0.02 0
302.0602 0.23 4
302.5710 0.04 1
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303.5740 0.03 1
304.0835 0.28 5
304.2830 0.05 1
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305.5097 0.05 1
306.1249 0.23 4
306.3841 0.06 1
306.5220 0.02 0
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307.4655 0.09 2
307.8036 0.07 1
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309.0511 0.44 9
309.3191 0.05 1
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311.0699 0.59 12
311.2842 0.06 1
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312.5544 0.06 1
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316.2713 0.12 2
316.4154 0.04 1
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317.5301 0.06 1
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318.3187 0.07 1
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319.3640 0.07 1
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320.5803 0.03 1
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321.4657 0.06 1
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322.5495 0.04 1
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328.4182 0.04 1
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334.4808 0.03 1
335.1085 0.37 7
336.1066 0.26 5
336.3580 0.08 2
336.6028 0.06 1
336.7211 0.02 0
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337.4475 0.03 1
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339.0993 0.20 4
339.6583 0.08 2
340.1174 0.22 4
340.3929 0.02 0
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341.7999 0.03 1
342.1634 0.21 4
342.6280 0.08 2
343.1500 0.42 8
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345.5619 0.05 1
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377.4276 0.05 1
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389.4107 0.05 1
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394.5652 0.04 1
394.8533 0.06 1
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395.6581 0.03 1
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398.5768 0.02 0
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399.4088 0.02 0
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403.2013 0.36 7
403.6868 0.08 2
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415.2130 0.48 9
415.5072 0.05 1
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//