MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002837
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002837
RECORD_TITLE: BETA-GURJUNENE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA
CH$NAME: BETA-GURJUNENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H24
CH$EXACT_MASS: 204.18780
CH$SMILES: C=C(C3)C([H])(C([H])(C3)2)C([H])(C(C)(C)1)C([H])(CCC([H])(C)2)1
CH$IUPAC: InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-14H,2,5-8H2,1,3-4H3/t9-,11-,12-,13-,14-/m1/s1
CH$LINK: INCHIKEY
IRCZVRWQUNZGSH-DKTYCGPESA-N
CH$LINK: COMPTOX
DTXSID40994212
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-03dl-6900000000-7f3f4782120076372a74
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
26 0.5 5
27 6.7 67
29 7.5 75
39 0.98 10
40 1.6 16
41 31.6 316
42 2.2 22
43 0.85 9
50 0.5 5
51 2.8 28
52 1.2 12
53 0.85 9
54 1 10
55 16.2 162
56 1 10
57 0.15 2
63 1 10
64 0.8 8
65 6.3 63
66 0.02 0
67 10 100
68 1 10
69 15.5 155
70 0.11 1
71 0.8 8
75 0.8 8
77 13.5 135
78 0.04 0
79 16.1 161
80 2.5 25
81 11.1 111
82 0.32 3
83 2.5 25
89 0.8 8
91 27.8 278
92 0.43 4
93 22.3 223
94 4 40
95 6 60
96 0.08 1
97 0.5 5
102 0.5 5
103 2.7 27
104 0.18 2
105 30.5 305
106 6.1 61
107 21.1 211
108 0.04 0
109 3.3 33
110 0.5 5
115 4 40
116 0.02 0
117 5.2 52
118 1.8 18
119 24.5 245
120 0.52 5
121 7.2 72
122 4 40
123 1.2 12
127 0.11 1
128 2.1 21
129 2.1 21
130 1.1 11
131 0.35 4
132 1.1 11
133 16.5 165
134 5.5 55
135 0.07 1
136 1.5 15
141 0.5 5
143 0.8 8
144 0.05 1
145 2.7 27
146 1.1 11
147 15.5 155
148 0.56 6
149 1 10
161 99.99 999
162 21.1 211
163 0.02 0
175 3.3 33
176 0.8 8
189 18.7 187
190 0.31 3
204 12.6 126
205 2.5 25
//