MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002836
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002836
RECORD_TITLE: ALPHA-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$NAME: ALPHA-GURJUNENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H24
CH$EXACT_MASS: 204.18780
CH$SMILES: CC(C3)=C(C([H])(C3)2)C([H])(C(C)(C)1)C([H])(CCC([H])(C)2)1
CH$IUPAC: InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m1/s1
CH$LINK: INCHIKEY
SPCXZDDGSGTVAW-XIDUGBJDSA-N
CH$LINK: COMPTOX
DTXSID0052126
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: splash10-0mif-7920000000-0ff216c251a59b634e17
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
26 1.2 12
27 16.6 166
29 20 200
31 0.12 1
37 0.5 5
38 0.5 5
39 23.1 231
40 0.04 0
41 71.7 717
42 5 50
43 20.5 205
44 0.05 1
50 1.1 11
51 7 70
52 3.2 32
53 2.11 21
54 2.5 25
55 47.2 472
56 3.2 32
57 0.61 6
58 1.1 11
59 1 10
62 0.5 5
63 0.03 0
64 0.21 2
65 14.8 148
66 4 40
67 26.2 262
68 0.23 2
69 23.5 235
70 2 20
71 2 20
72 0.08 1
74 1 10
75 2.1 21
76 1 10
77 0.35 4
78 10 100
79 35 350
80 7 70
81 3.85 39
82 4.1 41
83 5.3 53
84 0.8 8
85 0.06 1
88 0.8 8
89 2 20
90 1.1 11
91 6.77 68
92 10 100
93 40.2 402
94 8.3 83
95 2.32 23
96 3.1 31
97 1.2 12
101 0.8 8
102 1.5 15
103 6.8 68
104 4 40
105 8.75 88
106 15.5 155
107 40.2 402
108 9.2 92
109 1.78 18
110 2.5 25
111 0.5 5
115 9.6 96
116 0.48 5
117 13.5 135
118 3.6 36
119 68.2 682
120 1.35 14
121 20.1 201
122 10.3 103
123 3.6 36
124 0.08 1
126 0.5 5
127 3.5 35
128 6.1 61
129 0.57 6
130 3.1 31
131 12 120
132 4 40
133 4.72 47
134 9.2 92
135 7 70
136 1.8 18
141 0.13 1
142 1 10
143 1.5 15
144 1.2 12
145 0.76 8
146 3.6 36
147 36.7 367
148 14.6 146
149 1.31 13
150 2 20
151 0.5 5
157 0.5 5
158 0.05 1
159 2.8 28
160 3.5 35
161 94.6 946
162 1.55 16
163 2.2 22
173 0.8 8
174 1 10
175 1.11 11
176 3 30
177 1 10
189 78.7 787
190 1.22 12
191 1 10
202 0.8 8
203 2.5 25
204 99.99 999
205 17.5 175
206 1.5 15
//