MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002824
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002824
RECORD_TITLE: DELTA-CADINENE; 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$NAME: DELTA-CADINENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H24
CH$EXACT_MASS: 204.18780
CH$SMILES: CC(C2)=CC([H])(C(C2)=1)C([H])(C(C)C)CCC(C)1
CH$IUPAC: InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1
CH$LINK: INCHIKEY
FUCYIEXQVQJBKY-ZFWWWQNUSA-N
CH$LINK: COMPTOX
DTXSID70858792
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: splash10-03e9-4910000000-d866d006ef5edc06b50d
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
27 3.8 38
29 3.2 32
39 5 50
40 0.05 1
41 16.6 166
42 1 10
43 3.8 38
51 0.16 2
52 0.6 6
53 4.5 45
55 9 90
56 0.06 1
57 0.5 5
63 0.8 8
64 0.6 6
65 0.38 4
66 0.8 8
67 3.6 36
69 7.5 75
70 0.06 1
77 9 90
78 2.5 25
79 6.8 68
80 0.11 1
81 17.8 178
82 1.2 12
83 0.8 8
89 0.06 1
91 19 190
92 6.1 61
93 10.6 106
94 0.13 1
95 2.7 27
103 2.2 22
104 1.3 13
105 0.35 4
106 6.8 68
107 4.3 43
108 0.5 5
109 0.01 0
115 4.7 47
116 2 20
117 6.2 62
118 0.03 0
119 38.5 385
121 3.1 31
122 0.5 5
127 0.15 2
128 3.5 35
129 3.8 38
130 2 20
131 0.48 5
132 2 20
133 10.6 106
134 54.3 543
135 0.62 6
136 0.5 5
141 1.1 11
142 1 10
143 0.11 1
144 1 10
145 4.8 48
146 2.1 21
147 0.55 6
148 1 10
157 0.8 8
159 3.1 31
160 0.27 3
161 99.99 999
162 19 190
163 1.5 15
175 0.01 0
176 1.1 11
189 17.3 173
190 2.7 27
203 0.08 1
204 51 510
205 8.5 85
206 0.6 6
//