MassBank Record: MSBNK-Kyoto_Univ-CA000071
ACCESSION: MSBNK-Kyoto_Univ-CA000071
RECORD_TITLE: Anhydrolutein-II; 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] CA000071.jpg
CH$NAME: Anhydrolutein-II
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H54O
CH$EXACT_MASS: 550.41747
CH$SMILES: C(=CC=CC=C(C=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C)(C)C=CC=C(C=CC(C(C)(C)1)C(C)=CC=C1)C
CH$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/h11-27,36-37,41H,28-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1
CH$LINK: INCHIKEY
HBHHQQIZEXNSHZ-NHWXEJKLSA-N
AC$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 104.9618
MS$FOCUSED_ION: PRECURSOR_M/Z 550.42
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=104.9618). set 999 for peak(m/z=550.2919,rel=1550).
PK$SPLASH: splash10-0udl-3910010000-0a63acc07590866db1f6
PK$NUM_PEAK: 1666
PK$PEAK: m/z int. rel.int.
11.9639 0.01 0
12.9693 0.04 1
13.9366 0.07 1
14.9777 0.19 3
16.8063 0.01 0
18.9841 0.01 0
22.9225 0.01 0
23.9465 0.02 0
24.9486 0.04 1
25.0264 0.01 0
25.9523 0.46 7
26.9572 3.82 59
27.9607 0.27 4
28.9690 4.05 63
29.9263 0.04 1
30.9398 0.29 4
33.2760 0.01 0
35.0173 0.01 0
35.8037 0.01 0
35.8980 0.02 0
36.1935 0.01 0
36.3106 0.01 0
36.4352 0.01 0
36.9291 0.40 6
37.6103 0.01 0
37.9382 1.08 17
38.2877 0.01 0
38.6958 0.01 0
38.9433 9.26 144
39.2291 0.01 0
39.5458 0.02 0
39.6891 0.01 0
39.9577 0.98 15
40.1708 0.02 0
40.9611 18.71 290
41.1731 0.02 0
41.5792 0.02 0
41.9478 0.26 4
42.4141 0.01 0
42.9624 10.92 169
43.9427 0.18 3
44.9457 0.32 5
47.9240 0.01 0
48.0071 0.01 0
48.2054 0.01 0
48.9161 0.18 3
49.0205 0.02 0
49.1536 0.02 0
49.2403 0.01 0
49.3618 0.01 0
49.4903 0.01 0
49.5632 0.01 0
49.9315 2.76 43
50.0988 0.01 0
50.7299 0.01 0
50.9380 5.67 88
51.1222 0.02 0
51.3804 0.02 0
51.4431 0.01 0
51.6093 0.01 0
51.9462 1.85 29
52.0776 0.02 0
52.9503 10.78 167
53.8124 0.03 0
53.9579 0.30 5
54.4886 0.02 0
54.5605 0.01 0
54.9609 23.17 359
55.1569 0.03 0
55.2828 0.01 0
55.4734 0.01 0
55.5892 0.02 0
55.9702 0.33 5
56.9746 7.07 110
57.1931 0.02 0
57.4180 0.04 1
57.4977 0.02 0
57.6588 0.01 0
57.9719 0.11 2
58.9618 1.27 20
59.9081 0.03 0
60.4446 0.02 0
60.6367 0.01 0
60.9209 0.28 4
61.1052 0.02 0
61.2524 0.01 0
61.5075 0.01 0
61.9257 1.46 23
62.3268 0.01 0
62.9349 4.36 68
63.1187 0.04 1
63.2718 0.03 0
63.3646 0.03 0
63.5524 0.01 0
63.7064 0.02 0
63.9423 1.03 16
64.3184 0.01 0
64.6807 0.03 0
64.9410 8.05 125
65.1941 0.04 1
65.3128 0.04 1
65.4256 0.04 1
65.5791 0.02 0
65.6465 0.01 0
65.9479 1.35 21
66.2079 0.02 0
66.4928 0.01 0
66.9517 13.19 204
67.7353 0.01 0
67.9501 0.24 4
68.5801 0.01 0
68.9602 15.12 234
69.1927 0.04 1
69.2615 0.02 0
69.4422 0.02 0
69.9674 0.13 2
70.9454 1.76 27
71.3296 0.01 0
71.7023 0.03 0
71.9534 0.03 0
72.3450 0.02 0
72.5824 0.01 0
72.8930 0.08 1
73.0665 0.01 0
73.2445 0.01 0
73.4815 0.03 0
73.9102 1.21 19
74.2486 0.02 0
74.9208 1.58 24
75.0568 0.15 2
75.2791 0.08 1
75.4462 0.06 1
75.9197 1.13 18
76.1736 0.10 2
76.2984 0.02 0
76.9277 24.20 375
77.1428 0.22 3
77.2769 0.12 2
77.6622 0.11 2
77.9359 4.76 74
78.1244 0.08 1
78.2990 0.05 1
78.5374 0.05 1
78.9414 26.86 416
79.2648 0.03 0
79.3571 0.03 0
79.4881 0.02 0
79.9527 2.35 36
80.1013 0.03 0
80.3656 0.01 0
80.6273 0.09 1
80.9528 23.09 358
81.3443 0.05 1
81.4637 0.02 0
81.9465 0.54 8
82.1101 0.03 0
82.4001 0.01 0
82.4966 0.05 1
82.9588 4.59 71
83.2053 0.01 0
83.3989 0.03 0
83.9528 0.15 2
84.3378 0.01 0
84.6545 0.03 0
84.9453 6.03 93
85.2392 0.02 0
85.3569 0.02 0
85.9061 0.52 8
86.1129 0.03 0
86.3683 0.04 1
86.9138 0.79 12
87.6001 0.01 0
87.7019 0.02 0
87.9159 0.36 6
88.0842 0.05 1
88.3213 0.02 0
88.5070 0.15 2
88.9365 2.17 34
89.2217 0.21 3
89.4365 0.20 3
89.9290 0.69 11
90.1263 0.19 3
90.3564 0.11 2
90.5182 0.13 2
90.9410 52.48 814
91.2328 0.08 1
91.4543 0.05 1
91.5755 0.10 2
91.9491 4.89 76
92.1686 0.07 1
92.4958 0.12 2
92.9634 35.33 548
93.3316 0.13 2
93.4097 0.07 1
93.5180 0.04 1
93.6437 0.01 0
93.9619 1.52 24
94.2594 0.03 0
94.4712 0.04 1
94.9729 15.35 238
95.4100 0.06 1
95.5600 0.05 1
95.9546 0.34 5
96.2300 0.02 0
96.5062 0.04 1
96.9645 1.16 18
97.2562 0.03 0
97.4273 0.05 1
97.5009 0.01 0
97.9233 0.28 4
98.9360 0.21 3
99.9419 0.07 1
100.1255 0.01 0
100.4332 0.03 0
100.5771 0.02 0
100.9268 0.75 12
101.2119 0.10 2
101.3672 0.07 1
101.4690 0.04 1
101.9453 2.53 39
102.2133 0.06 1
102.4933 0.10 2
102.9515 8.08 125
103.1368 0.16 2
103.3116 0.11 2
103.4633 0.08 1
103.5755 0.05 1
103.9561 3.96 61
104.1589 0.07 1
104.2890 0.06 1
104.9618 64.44 999
105.3575 0.08 1
105.5264 0.08 1
105.6201 0.05 1
105.9732 5.30 82
106.2598 0.05 1
106.4084 0.06 1
106.9745 25.94 402
107.3755 0.06 1
107.5458 0.05 1
107.9638 1.07 17
108.2044 0.03 0
108.3149 0.02 0
108.9857 11.53 179
109.4047 0.05 1
109.6167 0.07 1
109.9557 0.19 3
110.2555 0.01 0
110.5042 0.05 1
110.9654 1.11 17
111.3511 0.01 0
111.9521 0.11 2
112.2152 0.04 1
112.5927 0.15 2
112.9446 0.50 8
113.3848 0.17 3
113.9338 0.78 12
114.1563 0.13 2
114.9329 22.77 353
115.4417 0.16 2
115.9407 8.86 137
116.9440 23.90 371
117.3386 0.12 2
117.9462 3.98 62
118.2587 0.06 1
118.9542 54.45 844
119.1988 0.18 3
119.4290 0.13 2
119.5300 0.05 1
119.9605 4.87 75
120.2962 0.08 1
120.4869 0.19 3
120.9652 25.76 399
121.3068 0.14 2
121.5704 0.05 1
121.9518 0.76 12
122.3315 0.01 0
122.4310 0.02 0
122.5973 0.07 1
122.9634 2.33 36
123.1772 0.02 0
123.2981 0.01 0
123.4858 0.05 1
123.7374 0.06 1
123.9679 0.11 2
124.1576 0.06 1
124.5427 0.03 0
124.9584 0.58 9
125.2214 0.07 1
125.4474 0.07 1
125.5613 0.03 0
125.9172 0.87 13
126.1428 0.09 1
126.3941 0.10 2
126.9206 8.09 125
127.9215 25.62 397
128.2638 0.27 4
128.9242 31.94 495
129.3710 0.12 2
129.9306 12.42 193
130.2186 0.06 1
130.9376 36.00 558
131.3799 0.12 2
131.9403 4.83 75
132.9484 22.90 355
133.2527 0.08 1
133.4230 0.10 2
133.6463 0.14 2
133.9638 1.57 24
134.2976 0.09 1
134.4257 0.05 1
134.9543 7.95 123
135.3624 0.07 1
135.5795 0.07 1
135.9564 0.19 3
136.1082 0.04 1
136.3396 0.03 0
136.4223 0.02 0
136.9447 1.68 26
137.1479 0.04 1
137.2493 0.01 0
137.4872 0.03 0
137.7783 0.04 1
137.9644 0.27 4
138.3280 0.02 0
138.5087 0.07 1
138.9208 2.89 45
139.2080 0.08 1
139.2903 0.03 0
139.5027 0.13 2
139.9035 0.93 14
140.0981 0.39 6
140.9251 21.93 340
141.2700 0.17 3
141.9335 20.41 316
142.1824 0.22 3
142.9409 36.78 570
143.2679 0.24 4
143.5191 0.20 3
143.9464 10.24 159
144.2288 0.19 3
144.4914 0.20 3
144.9558 37.92 588
145.2784 0.19 3
145.4809 0.17 3
145.9644 2.88 45
146.2175 0.09 1
146.9727 8.67 134
147.2604 0.13 2
147.4969 0.09 1
147.9558 0.64 10
148.3399 0.10 2
148.4405 0.05 1
148.9697 3.09 48
149.4242 0.07 1
149.9145 0.48 7
150.2117 0.08 1
150.9465 2.07 32
151.9231 7.72 120
152.3925 0.33 5
152.9425 10.99 170
153.3151 0.13 2
153.9590 6.20 96
154.2120 0.12 2
154.9613 22.61 351
155.2925 0.15 2
155.5125 0.09 1
155.9740 13.82 214
156.3633 0.20 3
156.9805 30.64 475
157.9797 5.55 86
158.9955 15.27 237
159.4053 0.12 2
159.6664 0.09 1
160.0108 1.55 24
160.2253 0.05 1
160.4071 0.08 1
161.0137 3.44 53
161.3490 0.07 1
161.9630 0.42 7
162.3409 0.11 2
162.4610 0.06 1
162.9933 1.44 22
163.9821 0.86 13
164.2029 0.23 4
164.9728 16.60 257
165.2185 0.25 4
165.3231 0.15 2
165.9763 5.63 87
166.2269 0.20 3
166.3305 0.08 1
166.9827 14.41 223
167.3519 0.10 2
167.9869 5.51 85
168.2305 0.16 2
168.9950 19.97 310
169.2919 0.13 2
169.4901 0.12 2
169.9988 6.95 108
170.2864 0.14 2
171.0077 14.95 232
171.2657 0.16 2
171.4946 0.20 3
172.0154 2.00 31
172.2222 0.18 3
172.4760 0.20 3
173.0130 14.08 218
173.5025 0.14 2
173.9909 0.76 12
175.0159 4.27 66
175.2702 0.10 2
175.4425 0.14 2
175.9601 1.17 18
176.3457 0.09 1
176.9731 1.74 27
177.9555 8.29 129
178.5256 0.17 3
178.9666 14.29 222
179.3592 0.16 2
179.4886 0.15 2
179.9693 6.26 97
180.5096 0.24 4
180.9734 15.24 236
181.3359 0.18 3
181.9851 6.14 95
182.9852 15.51 240
183.4127 0.15 2
183.9886 3.01 47
184.2769 0.10 2
184.4323 0.17 3
184.9957 6.83 106
185.2215 0.18 3
185.3284 0.10 2
185.9766 1.36 21
186.3350 0.09 1
186.9977 3.08 48
187.2961 0.07 1
187.5921 0.11 2
187.9650 0.45 7
188.2379 0.17 3
188.3552 0.13 2
188.9475 3.68 57
189.2841 0.11 2
189.9453 1.75 27
190.1884 0.20 3
190.4746 0.16 2
190.9469 6.32 98
191.9645 5.60 87
192.2406 0.11 2
192.9633 11.59 180
193.3161 0.12 2
193.9647 5.44 84
194.2636 0.21 3
194.4707 0.12 2
194.9730 14.05 218
195.2708 0.14 2
195.4747 0.12 2
195.9799 4.28 66
196.2296 0.10 2
196.5334 0.20 3
196.9899 10.75 167
197.6506 0.21 3
197.9978 1.30 20
198.3065 0.10 2
198.9979 5.03 78
199.2596 0.13 2
199.5336 0.11 2
199.9786 0.73 11
200.2578 0.10 2
200.9977 1.75 27
201.9400 3.53 55
202.2459 0.15 2
202.9491 4.22 65
203.2818 0.05 1
203.3741 0.03 0
203.9627 2.00 31
204.1688 0.13 2
204.3808 0.13 2
204.9606 5.60 87
205.2592 0.11 2
205.4746 0.15 2
205.9699 4.14 64
206.2422 0.11 2
206.5029 0.18 3
206.9804 9.71 151
207.9959 3.65 57
208.2193 0.12 2
208.9950 9.85 153
209.3428 0.12 2
209.5553 0.10 2
209.9927 1.37 21
211.0109 4.37 68
211.3687 0.10 2
211.6320 0.08 1
212.0178 0.90 14
212.9974 1.50 23
213.3887 0.09 1
213.6171 0.14 2
214.0078 0.52 8
214.9661 3.71 58
215.4110 0.09 1
215.9710 2.13 33
216.4518 0.13 2
216.9977 4.64 72
217.4033 0.06 1
217.6133 0.07 1
217.9962 1.65 26
218.3253 0.06 1
218.4859 0.04 1
218.9971 5.06 78
219.3894 0.12 2
220.0128 2.60 40
220.3915 0.11 2
221.0243 6.66 103
221.3856 0.12 2
222.0277 2.20 34
222.4622 0.14 2
223.0472 4.73 73
223.4193 0.08 1
223.5855 0.09 1
224.0333 1.04 16
224.3814 0.07 1
225.0484 2.26 35
226.0175 0.95 15
226.3465 0.12 2
226.5776 0.17 3
227.0241 1.19 18
227.3535 0.08 1
227.5612 0.14 2
227.9975 1.44 22
228.2398 0.12 2
228.5036 0.08 1
229.0032 2.98 46
229.2977 0.05 1
229.6319 0.09 1
230.0105 1.61 25
230.3142 0.09 1
230.5254 0.17 3
231.0170 3.26 51
231.3234 0.05 1
232.0296 1.65 26
232.5051 0.03 0
233.0329 4.03 62
233.3604 0.08 1
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234.3707 0.11 2
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237.4841 0.09 1
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238.2703 0.12 2
238.4866 0.10 2
239.0214 1.82 28
239.4863 0.04 1
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241.5331 0.08 1
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242.0227 0.92 14
242.3479 0.05 1
243.0189 2.22 34
243.3934 0.08 1
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245.4685 0.12 2
245.5615 0.03 0
246.0405 1.14 18
246.3420 0.04 1
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248.2511 0.09 1
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249.3551 0.15 2
249.4725 0.08 1
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250.0512 0.56 9
250.2789 0.08 1
251.0671 1.81 28
251.7083 0.12 2
252.0515 0.83 13
252.2680 0.07 1
252.4780 0.06 1
253.0228 1.06 16
253.5177 0.07 1
253.7376 0.03 0
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254.1460 0.18 3
254.3121 0.12 2
254.4467 0.12 2
255.0345 1.48 23
255.3517 0.08 1
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255.7596 0.07 1
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256.3516 0.01 0
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257.0501 1.91 30
257.4385 0.09 1
257.7001 0.08 1
258.0320 1.01 16
258.3462 0.03 0
258.4830 0.04 1
258.6802 0.08 1
259.0543 1.85 29
259.3358 0.06 1
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260.3289 0.02 0
260.6440 0.17 3
261.0571 1.90 29
261.5374 0.04 1
262.0731 0.45 7
262.3995 0.07 1
262.5726 0.06 1
263.0610 1.47 23
263.4659 0.06 1
264.0862 0.48 7
264.2837 0.09 1
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265.0832 1.57 24
265.3783 0.07 1
265.5937 0.07 1
266.0469 0.55 9
266.2519 0.13 2
266.3876 0.05 1
266.5839 0.06 1
267.0531 1.29 20
268.0477 0.54 8
268.2982 0.03 0
268.4465 0.01 0
268.5494 0.01 0
269.0676 1.22 19
269.4700 0.04 1
269.6286 0.02 0
270.0691 0.59 9
270.3963 0.04 1
271.0760 1.35 21
271.4079 0.07 1
271.5423 0.05 1
271.6918 0.03 0
272.0640 0.56 9
272.2307 0.05 1
272.3928 0.06 1
272.6141 0.04 1
273.0688 1.29 20
273.5815 0.05 1
274.0626 0.56 9
274.1885 0.24 4
274.3875 0.12 2
274.5569 0.12 2
275.0646 1.25 19
275.6395 0.07 1
276.0925 0.50 8
276.3748 0.04 1
276.6069 0.05 1
277.0811 0.83 13
277.4255 0.02 0
277.5693 0.04 1
278.0648 0.32 5
278.2693 0.07 1
278.5629 0.03 0
279.0578 0.80 12
279.4888 0.03 0
279.6974 0.03 0
280.0531 0.35 5
280.5027 0.04 1
281.0361 1.00 16
281.5241 0.05 1
281.7763 0.03 0
282.0649 0.54 8
282.2842 0.04 1
282.4566 0.08 1
282.6237 0.08 1
283.0834 1.20 19
283.5756 0.06 1
283.7520 0.04 1
284.0909 0.51 8
284.4900 0.12 2
284.7662 0.05 1
285.0992 1.22 19
285.4404 0.07 1
285.5869 0.02 0
286.0509 0.29 4
286.3407 0.02 0
286.5209 0.06 1
286.6140 0.05 1
287.0656 0.73 11
287.4413 0.05 1
287.6288 0.06 1
287.8058 0.06 1
288.0924 0.39 6
288.3876 0.05 1
288.5560 0.04 1
288.6821 0.02 0
289.0619 0.77 12
289.5626 0.04 1
290.0587 0.28 4
290.4274 0.07 1
290.7102 0.06 1
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//
