MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002852
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002852
RECORD_TITLE: BETA-CARYOPHYLLENE; 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$NAME: BETA-CARYOPHYLLENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H24
CH$EXACT_MASS: 204.18780
CH$SMILES: [H]C(C2)=C(C)CCC([H])(C(C)(C)1)C([H])(C(=C)C2)C1
CH$IUPAC: InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1
CH$LINK: INCHIKEY
NPNUFJAVOOONJE-FLFDDASRSA-N
AC$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$SPLASH: splash10-05mo-9600000000-f80b8edf5de465dffc71
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
18 0.6 6
26 0.6 6
27 18 180
29 1.75 18
38 1 10
39 29.7 297
40 7.7 77
41 8.85 89
42 4.5 45
43 14 140
44 0.5 5
50 0.16 2
51 6.5 65
52 5.5 55
53 28.1 281
54 0.45 5
55 38.5 385
56 5.5 55
57 5.6 56
58 0.05 1
63 2.2 22
64 1 10
65 14.1 141
66 0.57 6
67 33 330
68 10.5 105
69 84.8 848
70 0.55 6
71 4 40
75 1.2 12
76 0.8 8
77 3.25 33
78 11 110
79 59.7 597
80 20.2 202
81 0.4 4
82 14 140
83 5.1 51
84 0.5 5
85 0.02 0
89 1.5 15
90 1 10
91 62 620
92 2.53 25
93 99.99 999
94 24.5 245
95 24.3 243
96 0.03 0
97 1.5 15
98 0.1 1
102 0.8 8
103 0.04 0
104 2.1 21
105 47.3 473
106 29 290
107 4.35 44
108 12.1 121
109 21.3 213
110 3.2 32
111 0.35 4
112 0.6 6
115 3.5 35
116 1.5 15
117 0.48 5
118 1.7 17
119 34.8 348
120 41.5 415
121 0.33 3
122 10.1 101
123 7 70
124 1 10
128 0.16 2
129 1.2 12
130 1.5 15
131 3.3 33
132 0.01 0
133 63.5 635
134 24.1 241
135 18.3 183
136 0.87 9
137 2.8 28
138 0.2 2
145 1.2 12
146 0.08 1
147 30.2 302
148 29 290
149 10 100
150 0.11 1
159 0.5 5
160 1 10
161 34.5 345
162 0.1 1
163 3.5 35
164 0.4 4
170 0.1 1
173 0.05 1
175 10.7 107
176 4.7 47
177 1 10
189 1.96 20
190 3.2 32
191 0.4 4
204 21 210
205 0.35 4
206 0.5 5
//