ACCESSION: MSBNK-Kyoto_Univ-CA000111
RECORD_TITLE: 7',8',9',10'-Tetrahydro-beta-cryptoxanthin; FAB-EBEB; MS2; m/z: 556.46; [M]+*
DATE: 2016.01.19 (Created 2010.07.29, 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] CA000111.jpg
CH$NAME: 7',8',9',10'-Tetrahydro-beta-cryptoxanthin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C40H60O
CH$EXACT_MASS: 556.46442
CH$SMILES: C(=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C(C)=CC=CC=C(C)C=CCC(C)CCC(=C1C)C(CCC1)(C)C
CH$IUPAC: InChI=1S/C40H60O/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/h11-14,16-19,21,24,26,32,36,41H,15,20,22-23,25,27-29H2,1-10H3/b12-11+,18-13+,19-14+,26-24+,30-16+,31-17+,33-21+/t32?,36-/m1/s1
CH$LINK: INCHIKEY
GMIFARVLXYYPTL-DIXBGOFRSA-N
SP$SCIENTIFIC_NAME: Silurus asotus
SP$LINEAGE: cellular organisms; Eukaryota; Fungi/Metazoa group; Metazoa; Eumetazoa; Bilateria; Coelomata; Deuterostomia; Chordata; Craniata; Vertebrata; Gnathostomata; Teleostomi; Euteleostomi; Actinopterygii; Actinopteri; Neopterygii; Teleostei; Elopocephala; Clupeocephala; Otocephala; Ostariophysi; Otophysi; Siluriphysi; Siluriformes; Siluridae; Silurus
SP$LINK: NCBI-TAXONOMY 30991
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$FOCUSED_ION: BASE_PEAK 556.5405
MS$FOCUSED_ION: PRECURSOR_M/Z 556.46
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
PK$SPLASH: splash10-0a4i-5910020000-5bb2046f58d229ee2b2b
PK$ANNOTATION: m/z InChI
363.269 InChI=1/C26H35O/c1-8-20(2)12-9-10-13-21(3)14-11-15-22(4)16-17-25-23(5)18-24(27)19-26(25,6)7/h1,8-17,24,27H,18-19H2,2-7H3/q+1/b10-9+,14-11+,17-16+,20-12+,21-13+,22-15+/t24-/m1/s1
377.284 InChI=1/C27H37O/c1-8-12-21(2)13-9-10-14-22(3)15-11-16-23(4)17-18-26-24(5)19-25(28)20-27(26,6)7/h8-18,25,28H,1,19-20H2,2-7H3/q+1/b10-9+,12-8+,15-11+,18-17+,21-13+,22-14+,23-16+/t25-/m1/s1
405.316 InChI=1/C29H41O/c1-8-9-10-14-23(2)15-11-12-16-24(3)17-13-18-25(4)19-20-28-26(5)21-27(30)22-29(28,6)7/h8,10-20,27,30H,9,21-22H2,1-7H3/q+1/b12-11+,14-10+,17-13+,20-19+,23-15+,24-16+,25-18+/t27-/m1/s1
419.332 InChI=1/C30H43O/c1-23(2)13-11-16-24(3)14-9-10-15-25(4)17-12-18-26(5)19-20-29-27(6)21-28(31)22-30(29,7)8/h9-12,14-20,23,28,31H,1,13,21-22H2,2-8H3/q+1/b10-9+,16-11+,17-12+,20-19+,24-14+,25-15+,26-18+/t23?,28-/m1/s1
538.454 InChI=1/C40H58/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-15,17-21,25,27,29,34H,16,22-24,26,28,30H2,1-10H3/q+1/b12-11+,19-13+,20-14+,27-25+,31-17+,32-18+,33-21+
PK$NUM_PEAK: 1706
PK$PEAK: m/z int. rel.int.
4.4282 0.01 0
6.8169 0.11 1
12.9478 0.01 0
13.9539 0.03 0
14.9697 0.29 3
22.9238 0.05 0
24.9312 0.07 1
25.9475 0.54 5
26.9577 3.65 36
27.0873 0.01 0
27.9543 0.29 3
28.9661 2.79 28
29.4372 0.01 0
30.9520 0.18 2
35.9527 0.02 0
36.2667 0.01 0
36.9333 0.36 4
37.1680 0.02 0
37.2204 0.01 0
37.3184 0.01 0
37.9450 1.06 11
38.3930 0.02 0
38.6146 0.02 0
38.9457 7.55 75
39.1258 0.02 0
39.2843 0.01 0
39.3980 0.04 0
39.6033 0.04 0
39.9595 0.94 9
40.0962 0.02 0
40.7853 0.06 1
40.9649 17.38 174
41.9644 0.32 3
42.5912 0.01 0
42.9704 10.99 110
43.3221 0.01 0
43.9546 0.20 2
44.9664 0.40 4
45.9608 0.01 0
47.8855 0.03 0
48.1813 0.03 0
48.9379 0.13 1
49.1368 0.02 0
49.3071 0.04 0
49.4791 0.01 0
49.6447 0.03 0
49.9407 2.15 21
50.1747 0.02 0
50.3380 0.01 0
50.5295 0.02 0
50.9353 3.99 40
51.1581 0.01 0
51.3319 0.01 0
51.9441 1.74 17
52.9555 7.85 78
53.1691 0.06 1
53.9531 0.41 4
54.6026 0.03 0
54.9707 28.98 290
55.4108 0.01 0
55.9724 0.47 5
56.9786 9.02 90
57.9954 0.10 1
58.9659 1.14 11
59.3522 0.02 0
59.9627 0.07 1
60.2861 0.01 0
60.9239 0.21 2
61.1199 0.01 0
61.4627 0.02 0
61.6005 0.03 0
61.9219 0.73 7
62.0774 0.02 0
62.1451 0.01 0
62.5170 0.01 0
62.6014 0.04 0
62.7043 0.02 0
62.9347 3.04 30
63.1323 0.05 0
63.2556 0.03 0
63.3610 0.01 0
63.5616 0.04 0
63.9517 0.73 7
64.2195 0.04 0
64.4428 0.03 0
64.4973 0.01 0
64.6390 0.03 0
64.9563 6.13 61
65.1920 0.01 0
65.3206 0.04 0
65.5266 0.01 0
65.6366 0.02 0
65.9525 1.10 11
66.1025 0.02 0
66.2876 0.04 0
66.5040 0.01 0
66.9627 15.08 151
67.3099 0.02 0
67.5174 0.03 0
67.6851 0.01 0
67.9665 0.79 8
68.1356 0.02 0
68.6394 0.01 0
68.9762 28.45 284
69.3428 0.02 0
69.4489 0.01 0
69.9841 0.27 3
70.9648 2.00 20
71.2742 0.01 0
71.8698 0.02 0
71.9571 0.03 0
72.9273 0.06 1
73.2172 0.01 0
73.9255 0.76 8
74.9296 0.94 9
75.1292 0.06 1
75.2053 0.02 0
75.3851 0.07 1
75.6506 0.06 1
75.9530 0.82 8
76.2908 0.06 1
76.3966 0.07 1
76.9473 17.67 177
77.2687 0.25 2
77.4340 0.20 2
77.5832 0.16 2
77.9540 3.35 33
78.2826 0.13 1
78.9609 20.65 206
79.4528 0.04 0
79.6399 0.08 1
79.9690 2.94 29
80.2499 0.05 0
80.5124 0.12 1
80.9771 37.78 378
81.3198 0.08 1
81.4255 0.02 0
81.9666 0.64 6
82.2156 0.02 0
82.3091 0.02 0
82.5838 0.01 0
82.9904 7.09 71
83.3753 0.01 0
83.6082 0.05 0
83.9539 0.06 1
84.1075 0.02 0
84.2390 0.01 0
84.9734 5.33 53
85.6463 0.02 0
85.9264 0.29 3
86.4715 0.01 0
86.9360 0.56 6
87.6765 0.01 0
87.9430 0.20 2
88.0976 0.02 0
88.2303 0.01 0
88.9593 1.49 15
89.2589 0.23 2
89.4854 0.09 1
89.9619 0.64 6
90.0387 0.29 3
90.1744 0.13 1
90.9691 33.76 337
91.2567 0.07 1
91.5608 0.09 1
91.9781 4.11 41
92.2913 0.10 1
92.4172 0.03 0
92.9951 30.43 304
93.4293 0.08 1
93.5804 0.01 0
93.9985 1.88 19
94.2918 0.06 1
94.5620 0.10 1
95.0084 39.87 398
95.2708 0.11 1
95.4937 0.07 1
95.6805 0.02 0
96.0070 0.54 5
96.3360 0.03 0
96.5108 0.03 0
97.0076 2.06 21
97.4744 0.04 0
97.9757 0.16 2
98.3524 0.02 0
98.7482 0.01 0
98.9938 0.30 3
99.1643 0.03 0
99.6125 0.01 0
99.9921 0.09 1
100.3385 0.02 0
100.4334 0.01 0
100.5619 0.06 1
100.6403 0.03 0
100.9765 0.50 5
101.2479 0.10 1
101.4764 0.10 1
101.9709 1.51 15
102.1530 0.08 1
102.4168 0.07 1
102.5286 0.05 0
102.9790 5.30 53
103.2225 0.08 1
103.4240 0.08 1
103.6545 0.08 1
103.9920 1.92 19
104.1860 0.08 1
104.4407 0.12 1
105.0014 39.60 396
105.2874 0.17 2
105.4800 0.08 1
106.0109 4.31 43
106.2611 0.07 1
106.3925 0.03 0
107.0187 23.53 235
107.3734 0.11 1
107.5616 0.11 1
108.0138 2.21 22
108.2725 0.04 0
108.4347 0.04 0
108.5600 0.09 1
109.0278 13.70 137
109.3109 0.04 0
109.4315 0.04 0
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110.2882 0.02 0
110.4025 0.02 0
111.0035 1.12 11
111.2880 0.03 0
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111.8060 0.01 0
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113.1470 0.09 1
113.4127 0.13 1
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114.1387 0.15 1
114.3759 0.15 1
114.9722 12.30 123
115.1970 0.17 2
115.9732 4.50 45
116.2587 0.21 2
116.9866 14.43 144
117.2242 0.15 1
117.4503 0.08 1
117.9906 3.31 33
118.2485 0.05 0
118.4265 0.02 0
118.9967 34.32 343
119.3368 0.18 2
119.4744 0.06 1
119.6746 0.12 1
119.9968 3.88 39
120.1954 0.13 1
120.3982 0.06 1
121.0075 14.33 143
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121.5189 0.04 0
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122.4494 0.06 1
123.0202 10.59 106
123.4086 0.08 1
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126.2100 0.03 0
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128.2645 0.26 3
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130.4637 0.08 1
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133.9902 2.16 22
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134.4067 0.09 1
134.5322 0.05 0
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//
