MassBank Record: MSBNK-Kyoto_Univ-CA000120
ACCESSION: MSBNK-Kyoto_Univ-CA000120
RECORD_TITLE: Deepoxyneoxanthin; FAB-EBEB; MS2; m/z: 584.42; [M]*+
DATE: 2016.01.19 (Created 2007.10.06, 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] CA000120.jpg
CH$NAME: Deepoxyneoxanthin
CH$COMPOUND_CLASS: Natural Product; Carotenoid
CH$FORMULA: C40H56O3
CH$EXACT_MASS: 584.42295
CH$SMILES: C(=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C(C)=CC=CC=C(C)C=CC=C(C)C=C=C(C(C)(O)1)C(C)(C)CC(C1)O
CH$IUPAC: InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37-39(8,9)27-35(42)28-40(37,10)43/h11-23,34-35,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t24?,34-,35+,40-/m1/s1
CH$LINK: CHEMSPIDER
8730706
CH$LINK: PUBCHEM 10555317
CH$LINK: INCHIKEY
GRSPARSXNHKGDG-TVDPAJLBSA-N
AC$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: PROBE_TIP stainless-steel
MS$FOCUSED_ION: BASE_PEAK 584.3458
MS$FOCUSED_ION: PRECURSOR_M/Z 584.42
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
PK$SPLASH: splash10-05o3-3920020000-f95656aad942fbc7753f
PK$NUM_PEAK: 1380
PK$PEAK: m/z int. rel.int.
11.9620 0.03 0
12.9751 0.02 0
13.9760 0.15 1
14.9955 0.44 4
16.0049 0.01 0
18.0232 0.02 0
18.9686 0.06 1
22.9396 0.03 0
24.9623 0.06 1
25.9701 0.60 6
26.9817 4.13 41
27.1105 0.01 0
27.9925 0.40 4
28.9955 3.78 38
29.9759 0.05 0
30.9769 0.71 7
35.9650 0.05 0
36.1974 0.01 0
36.6931 0.01 0
36.9600 0.58 6
37.2666 0.02 0
37.5032 0.01 0
37.7273 0.01 0
37.9736 1.12 11
38.1515 0.01 0
38.2676 0.01 0
38.5705 0.01 0
38.6662 0.01 0
38.9827 10.55 105
39.2044 0.03 0
39.3702 0.02 0
39.5858 0.02 0
39.7135 0.01 0
39.9830 1.04 10
40.2839 0.01 0
40.3755 0.01 0
40.5725 0.01 0
41.0023 14.58 146
41.9800 0.46 5
42.2197 0.01 0
42.3693 0.01 0
42.4892 0.01 0
42.9830 36.68 367
43.2936 0.01 0
43.5006 0.01 0
43.9788 0.40 4
44.9935 0.64 6
45.9577 0.01 0
46.9739 0.10 1
47.7236 0.01 0
47.9633 0.02 0
48.2396 0.01 0
48.4811 0.01 0
48.9677 0.27 3
49.2275 0.02 0
49.3276 0.01 0
49.5838 0.01 0
49.9716 2.50 25
50.4491 0.01 0
50.6092 0.01 0
50.9647 5.93 59
51.1744 0.02 0
51.2983 0.02 0
51.6604 0.01 0
51.9778 2.17 22
52.2035 0.01 0
52.4407 0.01 0
52.5596 0.01 0
52.9909 7.99 80
53.5145 0.01 0
53.9850 0.35 3
54.1987 0.01 0
54.3580 0.01 0
54.9941 20.42 204
55.5395 0.01 0
56.0068 0.41 4
56.2320 0.01 0
56.3864 0.01 0
57.0101 7.85 78
57.4444 0.04 0
57.5256 0.03 0
57.9801 0.38 4
58.4663 0.01 0
58.9859 2.97 30
59.3485 0.01 0
59.5217 0.01 0
59.9722 0.07 1
60.3331 0.01 0
60.6348 0.01 0
60.9641 0.74 7
61.2273 0.02 0
61.4114 0.01 0
61.5474 0.01 0
61.9673 1.58 16
62.1925 0.02 0
62.4191 0.03 0
62.4904 0.03 0
62.9650 4.61 46
63.4540 0.07 1
63.9575 0.91 9
64.2138 0.01 0
64.3603 0.01 0
64.9709 7.68 77
65.2423 0.01 0
65.3720 0.01 0
65.4729 0.01 0
65.9867 1.27 13
66.2112 0.03 0
66.4789 0.01 0
66.6370 0.02 0
66.9930 11.55 115
67.3740 0.01 0
67.9907 0.35 3
68.6642 0.02 0
69.0036 15.40 154
69.2999 0.04 0
69.4728 0.01 0
69.9956 0.37 4
70.3360 0.01 0
70.5756 0.01 0
70.9899 3.77 38
71.2624 0.01 0
71.9554 0.05 0
72.2987 0.01 0
72.9704 0.30 3
73.2268 0.01 0
73.4729 0.02 0
73.9488 1.42 14
74.9618 1.93 19
75.2759 0.05 0
75.5535 0.06 1
75.9735 1.15 11
76.1802 0.05 0
76.4193 0.05 0
76.9796 20.59 206
77.2351 0.13 1
77.3897 0.07 1
77.9835 3.94 39
78.1921 0.07 1
78.9940 16.85 168
79.5279 0.02 0
79.6581 0.02 0
80.0010 2.15 21
80.3158 0.03 0
81.0103 17.04 170
81.2285 0.07 1
81.4105 0.03 0
81.9916 0.61 6
82.4561 0.06 1
83.0054 12.17 122
83.4837 0.02 0
83.9939 0.28 3
84.2690 0.02 0
84.4201 0.02 0
84.5479 0.02 0
84.9963 9.98 100
85.2806 0.02 0
85.5362 0.02 0
85.9509 0.71 7
86.3455 0.01 0
86.9717 6.49 65
87.4272 0.01 0
87.9626 0.38 4
88.2532 0.02 0
88.9698 2.47 25
89.2690 0.13 1
89.9983 0.82 8
90.1808 0.13 1
90.9976 37.54 375
91.3593 0.06 1
92.0085 3.73 37
92.3374 0.05 0
92.5184 0.05 0
92.6873 0.07 1
93.0174 24.43 244
93.2606 0.08 1
93.4034 0.05 0
93.5629 0.02 0
94.0249 1.24 12
94.3295 0.03 0
94.5376 0.06 1
95.0272 15.52 155
95.5253 0.08 1
96.0147 0.63 6
96.3549 0.01 0
96.5589 0.01 0
97.0192 2.05 20
97.2260 0.02 0
97.4453 0.01 0
97.9701 0.54 5
98.3469 0.01 0
98.6391 0.01 0
99.0059 0.83 8
99.4219 0.02 0
99.5063 0.02 0
99.6496 0.02 0
99.9886 0.21 2
100.3247 0.01 0
100.5894 0.06 1
100.9931 0.98 10
101.2296 0.08 1
101.5142 0.07 1
101.9915 2.26 23
103.0018 6.50 65
103.3286 0.07 1
103.5837 0.07 1
104.0185 3.11 31
105.0245 46.79 468
105.3500 0.06 1
106.0292 4.58 46
107.0313 20.16 201
107.3089 0.05 0
107.5262 0.08 1
108.0310 1.25 12
108.4814 0.04 0
109.0443 10.67 107
109.3625 0.04 0
109.5138 0.04 0
109.7011 0.03 0
110.0171 0.46 5
110.4678 0.01 0
111.0118 2.10 21
111.3057 0.01 0
111.4240 0.01 0
111.5568 0.02 0
111.7093 0.03 0
112.0220 0.14 1
113.0123 0.94 9
113.1987 0.15 1
113.9819 0.83 8
114.2322 0.18 2
114.9855 21.91 219
115.3431 0.11 1
115.9907 6.60 66
116.2258 0.20 2
117.0006 17.34 173
117.3107 0.09 1
118.0107 3.29 33
118.2529 0.06 1
119.0147 40.45 404
119.4935 0.10 1
120.0144 3.41 34
120.4901 0.12 1
121.0245 14.33 143
121.3313 0.09 1
121.6364 0.05 0
122.0071 1.11 11
122.4025 0.03 0
122.6038 0.03 0
123.0175 3.97 40
123.6240 0.05 0
123.7148 0.02 0
124.0125 0.24 2
124.3426 0.02 0
125.0179 2.86 29
125.3019 0.08 1
125.5137 0.07 1
125.9691 1.42 14
126.9706 6.94 69
127.9806 24.56 245
128.9854 26.94 269
129.3773 0.08 1
129.9843 8.98 90
130.9956 22.23 222
131.3026 0.08 1
132.0061 4.26 43
132.5408 0.16 2
133.0087 19.36 193
133.3386 0.14 1
133.9969 2.00 20
134.2305 0.04 0
134.4943 0.07 1
135.0090 7.95 79
135.3678 0.07 1
135.9865 0.56 6
136.4756 0.03 0
136.9867 1.99 20
137.2332 0.04 0
137.4154 0.05 0
137.9782 0.39 4
138.3838 0.13 1
138.9643 3.72 37
139.9823 1.15 11
140.1901 0.29 3
140.9771 20.10 201
141.2708 0.14 1
141.9848 17.03 170
142.9897 25.69 257
144.0035 9.21 92
145.0098 27.08 271
145.5163 0.16 2
146.0045 2.41 24
146.3347 0.09 1
146.5731 0.09 1
147.0214 9.41 94
147.3083 0.10 1
147.4998 0.09 1
147.6124 0.06 1
148.0168 1.15 11
148.2588 0.05 0
148.4956 0.10 1
149.0171 5.11 51
149.5223 0.08 1
149.9899 1.02 10
150.9987 3.00 30
151.9833 8.88 89
152.2415 0.25 2
152.9867 12.19 122
153.9977 5.18 52
155.0103 19.64 196
155.3474 0.13 1
156.0285 12.48 125
157.0309 24.74 247
157.3719 0.17 2
158.0462 5.33 53
159.0510 15.78 158
159.3678 0.12 1
160.0332 1.72 17
160.2960 0.06 1
160.4649 0.06 1
161.0538 4.83 48
162.0423 0.67 7
163.0390 2.51 25
164.0413 1.35 13
165.0181 17.60 176
165.3526 0.17 2
166.0367 6.19 62
167.0440 15.50 155
167.3810 0.14 1
168.0541 5.71 57
169.0641 17.95 179
169.4839 0.12 1
170.0687 6.44 64
170.3306 0.14 1
171.0761 13.89 139
171.5295 0.15 1
172.0775 2.58 26
173.0654 7.95 79
174.0318 1.18 12
174.6239 0.14 1
175.0812 4.47 45
175.4975 0.13 1
176.0246 1.96 20
177.0424 2.27 23
178.0237 9.73 97
179.0266 15.00 150
180.0328 5.96 60
180.2830 0.15 1
181.0405 13.95 139
181.3919 0.14 1
182.0433 5.48 55
183.0543 14.16 142
183.3355 0.14 1
184.0551 3.54 35
185.0538 7.09 71
185.3537 0.12 1
186.0578 1.43 14
186.4846 0.12 1
187.0503 3.39 34
188.0324 0.72 7
188.2886 0.15 1
189.0111 5.39 54
189.2974 0.18 2
190.0101 2.11 21
191.0145 7.27 73
192.0160 5.43 54
192.3842 0.13 1
193.0264 12.61 126
193.4207 0.13 1
194.0236 5.11 51
194.3901 0.16 2
195.0337 13.58 136
196.0403 3.54 35
197.0482 10.87 109
197.3859 0.18 2
197.5914 0.12 1
198.0566 2.05 20
198.3712 0.10 1
199.0484 4.96 50
199.4907 0.12 1
200.0298 1.24 12
200.2740 0.12 1
201.0309 2.46 25
202.0010 4.83 48
202.2571 0.24 2
202.9956 5.40 54
204.0154 2.27 23
204.3853 0.14 1
205.0145 6.04 60
205.3502 0.12 1
206.0244 4.30 43
207.0348 9.21 92
208.0210 3.69 37
209.0475 9.12 91
209.4307 0.10 1
209.6093 0.10 1
210.0346 1.92 19
211.0602 4.90 49
211.3865 0.08 1
212.0399 0.99 10
213.0367 2.80 28
214.0292 0.67 7
215.0186 5.23 52
215.5024 0.10 1
216.0196 2.14 21
217.0362 5.27 53
217.3475 0.12 1
218.0381 2.39 24
218.3800 0.11 1
219.0397 5.72 57
219.4669 0.12 1
220.0521 2.76 28
220.3438 0.10 1
221.0588 5.98 60
221.4795 0.06 1
222.0749 2.16 22
222.4278 0.13 1
223.0728 4.96 50
223.4758 0.11 1
224.0960 1.13 11
224.3750 0.14 1
225.0829 2.65 26
226.0369 1.72 17
227.0420 1.93 19
227.5735 0.14 1
228.0537 1.71 17
229.0499 3.46 35
229.3822 0.14 1
230.0624 1.90 19
231.0690 3.77 38
231.4323 0.10 1
232.0798 2.22 22
233.0987 7.80 78
233.4435 0.14 1
234.0866 1.89 19
234.3133 0.11 1
235.0930 4.25 42
235.5605 0.12 1
236.0776 1.14 11
236.3963 0.07 1
237.1014 2.79 28
237.3799 0.08 1
238.0958 0.67 7
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240.0583 0.78 8
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246.0836 1.72 17
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//
system version 2.2.6-SNAPSHOT
