MassBank Record: MSBNK-Kyoto_Univ-CA000186
ACCESSION: MSBNK-Kyoto_Univ-CA000186
RECORD_TITLE: 2,6-Cyclolycopene-1,5-diol; FAB-EBEB; MS2; m/z: 570.44; [M]*+
DATE: 2016.01.19 (Created 2007.10.14, 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] CA000186.jpg
CH$NAME: 2,6-Cyclolycopene-1,5-diol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C40H58O2
CH$EXACT_MASS: 570.44368
CH$SMILES: C(C=CC=C(C)C=CC=C(C)C=CC(C(C)(O)1)C(CC1)C(C)(C)O)=C(C=CC=C(C)C=CC=C(CCC=C(C)C)C)C
CH$IUPAC: InChI=1S/C40H58O2/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(39(8,9)41)29-30-40(38,10)42/h11-12,14-19,21-28,37-38,41-42H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+
CH$LINK: CHEMSPIDER
8069964
CH$LINK: PUBCHEM
CID:9894294
CH$LINK: INCHIKEY
VDFVQEJGOSCZNZ-HNNISBQLSA-N
AC$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 570.4315
MS$FOCUSED_ION: PRECURSOR_M/Z 570.44
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
PK$SPLASH: splash10-00xu-4910020000-ba1999350e8c1a2d8638
PK$NUM_PEAK: 1705
PK$PEAK: m/z int. rel.int.
1.6148 0.01 0
12.9922 0.03 0
13.9863 0.06 1
14.9941 0.26 3
18.9529 0.02 0
18.9996 0.01 0
22.9626 0.03 0
23.9811 0.02 0
24.9690 0.02 0
25.9772 0.39 4
26.3483 0.01 0
26.9879 2.39 24
27.9977 0.23 2
29.0070 2.07 21
29.9921 0.03 0
30.9813 0.86 9
35.8668 0.01 0
36.6083 0.01 0
36.9625 0.22 2
37.1258 0.03 0
37.2042 0.02 0
37.4536 0.01 0
37.5703 0.03 0
37.7006 0.02 0
37.9697 0.53 5
38.0908 0.01 0
38.9930 5.12 51
39.3958 0.01 0
39.5931 0.02 0
40.0018 0.63 6
40.1630 0.01 0
40.4783 0.01 0
40.8052 0.08 1
41.0001 19.21 192
41.9991 0.33 3
42.9809 31.71 317
43.2572 0.01 0
43.7801 0.02 0
43.9968 0.16 2
44.3545 0.01 0
44.9863 0.57 6
45.2707 0.01 0
45.9628 0.01 0
48.3323 0.01 0
48.9652 0.14 1
49.2984 0.02 0
49.5569 0.01 0
49.9694 1.16 12
50.5103 0.01 0
50.9821 3.38 34
51.1656 0.03 0
51.2484 0.02 0
51.3502 0.01 0
51.6066 0.01 0
51.9913 0.99 10
52.3399 0.01 0
52.6653 0.02 0
52.9887 6.93 69
54.0000 0.47 5
55.0103 14.04 140
55.2514 0.01 0
56.0033 0.16 2
57.0072 1.71 17
57.3893 0.02 0
58.0029 0.76 8
58.3117 0.01 0
58.4369 0.01 0
58.5943 0.01 0
58.7158 0.01 0
59.0099 24.45 244
59.5553 0.01 0
60.0089 0.10 1
60.9717 0.46 5
61.2930 0.01 0
61.4573 0.01 0
61.5996 0.01 0
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62.2933 0.01 0
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63.2051 0.06 1
63.5626 0.02 0
63.6466 0.01 0
63.8209 0.05 0
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64.5395 0.01 0
64.6602 0.02 0
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65.2019 0.01 0
65.5174 0.03 0
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66.1998 0.02 0
66.3505 0.01 0
66.6404 0.03 0
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67.5924 0.01 0
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68.6903 0.03 0
69.0208 58.63 586
69.3222 0.07 1
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73.1427 0.02 0
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75.2138 0.11 1
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76.5355 0.10 1
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77.2349 0.12 1
77.5030 0.05 0
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78.3807 0.08 1
78.6017 0.05 0
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79.3506 0.01 0
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80.4063 0.02 0
80.4741 0.01 0
81.0268 23.99 240
81.4787 0.06 1
81.7525 0.03 0
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83.0325 3.51 35
83.4387 0.02 0
84.0197 0.20 2
85.0221 1.37 14
85.2238 0.02 0
85.4173 0.02 0
85.7268 0.01 0
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86.2574 0.01 0
86.3784 0.04 0
86.5305 0.02 0
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87.6149 0.01 0
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88.1444 0.01 0
88.2575 0.01 0
88.4922 0.05 0
88.9782 1.18 12
89.2132 0.17 2
89.3712 0.15 1
89.5836 0.15 1
89.9869 0.57 6
90.1796 0.11 1
90.4722 0.19 2
91.0047 30.45 304
91.3251 0.08 1
91.4632 0.02 0
91.6263 0.02 0
92.0169 3.34 33
92.2792 0.02 0
92.4741 0.05 0
92.5829 0.09 1
93.0352 32.03 320
93.3790 0.07 1
93.6657 0.08 1
94.0494 1.38 14
94.2285 0.03 0
94.4802 0.03 0
95.0584 17.49 175
95.3838 0.03 0
95.5145 0.02 0
95.6562 0.02 0
95.8060 0.01 0
96.0401 0.33 3
96.3209 0.01 0
96.7880 0.02 0
97.0429 1.99 20
97.6156 0.01 0
97.9882 0.14 1
98.1632 0.01 0
98.4784 0.02 0
98.5762 0.01 0
99.0251 0.42 4
99.3760 0.01 0
99.6802 0.01 0
99.9970 0.05 0
100.0698 0.03 0
100.5429 0.02 0
101.0084 0.47 5
101.2147 0.04 0
101.4768 0.05 0
101.6741 0.06 1
102.0106 1.36 14
102.2638 0.07 1
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102.5604 0.09 1
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103.4123 0.08 1
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104.3096 0.07 1
104.5104 0.05 0
105.0348 45.29 453
105.4843 0.14 1
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106.3325 0.05 0
106.4760 0.06 1
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107.3093 0.06 1
107.4621 0.04 0
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108.5229 0.03 0
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116.6214 0.19 2
117.0233 17.39 174
117.3544 0.09 1
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119.4134 0.10 1
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//