MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002835
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002835
RECORD_TITLE: DELTA-GUAIENE; 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$NAME: DELTA-GUAIENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H24
CH$EXACT_MASS: 204.18780
CH$SMILES: CC(=C)C([H])(C2)CC([H])(C1=C(C)C2)C([H])(C)CC1
CH$IUPAC: InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15-/m0/s1
CH$LINK: INCHIKEY
YHAJBLWYOIUHHM-GUTXKFCHSA-N
CH$LINK: COMPTOX
DTXSID30190387
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: splash10-0a4i-7900000000-26a5823d6eaa0e77fe2b
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
26 1 10
27 15.8 158
29 20.7 207
37 0.05 1
38 0.8 8
39 25.3 253
40 5.6 56
41 6.35 64
42 4.5 45
43 15.5 155
50 1.5 15
51 0.06 1
52 4.1 41
53 27 270
54 3.2 32
55 4.71 47
56 2.3 23
57 3.3 33
58 0.5 5
59 0.08 1
63 2.5 25
64 1.7 17
65 14.6 146
66 0.06 1
67 34.1 341
68 10 100
69 17.7 177
70 0.15 2
71 1 10
72 0.8 8
73 0.5 5
74 0.06 1
75 2.1 21
76 1.1 11
77 36 360
78 0.96 10
79 64 640
80 14.5 145
81 58.2 582
82 0.75 8
83 2.8 28
84 0.8 8
85 0.8 8
87 0.01 0
88 0.8 8
89 2 20
90 1.2 12
91 5.51 55
92 12 120
93 97.1 971
94 26 260
95 0.5 5
96 7.1 71
97 2 20
102 1 10
103 0.43 4
104 2.7 27
105 56.5 565
106 23.3 233
107 99.99 999
108 91.5 915
109 31.5 315
110 3 30
111 0.01 0
115 4.6 46
116 2.3 23
117 6.6 66
118 0.02 0
119 32.7 327
120 13 130
121 35.7 357
122 1.21 12
123 11.6 116
124 1.3 13
125 0.8 8
127 0.01 0
128 2.3 23
129 2.1 21
130 1.2 12
131 0.05 1
132 1.7 17
133 31.1 311
134 13.8 138
135 4.71 47
136 9.6 96
137 1 10
141 0.5 5
142 0.05 1
143 0.6 6
144 0.5 5
145 3 30
146 0.17 2
147 33.5 335
148 29.7 297
149 8.2 82
150 0.08 1
159 1.1 11
160 0.8 8
161 18.8 188
162 0.55 6
163 1.2 12
175 4.1 41
176 1.3 13
188 0.05 1
189 38.8 388
190 5.7 57
191 0.5 5
202 0.06 1
204 25.7 257
205 4.5 45
206 0.5 5
//
system version 2.2.6-SNAPSHOT