MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002840
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002840
RECORD_TITLE: HUMULENE; 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$NAME: HUMULENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H24
CH$EXACT_MASS: 204.18780
CH$SMILES: [H]C(C1)=C(C)CC([H])=C([H])C(C)(C)CC([H])=C(C)C1
CH$IUPAC: InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+
CH$LINK: INCHIKEY
FAMPSKZZVDUYOS-HRGUGZIWSA-N
CH$LINK: COMPTOX
DTXSID30858793
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: splash10-0006-9300000000-8a1b490211a20d440efd
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
26 0.6 6
27 7.5 75
28 1.3 13
29 0.85 9
39 9.1 91
40 2.2 22
41 22.5 225
42 0.16 2
43 9.8 98
50 0.5 5
51 2 20
52 0.12 1
53 10.2 102
54 1.2 12
55 11.1 111
56 0.12 1
57 1 10
63 0.5 5
65 3.5 35
66 0.15 2
67 10.5 105
68 3.3 33
69 4.5 45
70 0.05 1
75 0.5 5
77 10.7 107
78 2.5 25
79 1.35 14
80 35 350
81 8.6 86
82 7.2 72
83 0.01 0
89 0.8 8
90 0.5 5
91 11.8 118
92 1.67 17
93 99.99 999
94 13.5 135
95 7.7 77
96 0.01 0
103 0.8 8
105 8.6 86
106 2.8 28
107 0.14 1
108 4.2 42
109 11.3 113
110 1.5 15
111 0.05 1
115 0.6 6
117 0.8 8
119 7.2 72
120 0.17 2
121 26.5 265
122 8.8 88
123 2.5 25
133 0.18 2
134 2 20
135 2.6 26
136 4.5 45
137 0.05 1
146 0.8 8
147 14 140
148 3.1 31
149 0.06 1
161 2.7 27
162 0.8 8
175 0.5 5
189 0.16 2
204 7.2 72
205 1.1 11
//