MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007952
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007952
RECORD_TITLE: (E)-3,7-DIMETHYL-2,6-OCTADIEN-1-YL CAPROATE; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: FUJISE Y, HAMAMATSU UNIV. SCHOOL OF MEDICINE
LICENSE: CC BY-NC-SA
CH$NAME: (E)-3,7-DIMETHYL-2,6-OCTADIEN-1-YL CAPROATE
CH$NAME: GERANYL CAPROATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H28O2
CH$EXACT_MASS: 252.20893
CH$SMILES: CCCCCC(=O)OCC([H])=C(C)CCC=C(C)C
CH$IUPAC: InChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12+
CH$LINK: INCHIKEY
ARVSCQUZFFSNKF-NTCAYCPXSA-N
CH$LINK: COMPTOX
DTXSID20881398
AC$INSTRUMENT: JEOL JMS-D-300
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 200 eV
PK$SPLASH: splash10-014i-1900000000-5538cc281f17b22a6c0e
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
42 2.58 26
45 5.38 54
59 3.44 34
60 3.13 31
72 1.2 12
73 7.31 73
83 3.58 36
84 2.63 26
85 2.65 27
87 1.97 20
97 5.67 57
98 3.12 31
99 1.73 17
110 2.44 24
111 2.39 24
112 5.11 51
113 4.46 45
114 1.9 19
115 99.99 999
116 6.82 68
122 0.98 10
124 3.79 38
125 2.93 29
126 3.31 33
127 1.22 12
128 24.75 248
129 7.96 80
130 1.09 11
131 1.22 12
133 1.63 16
134 1.09 11
135 25.84 258
136 2.58 26
137 1.26 13
138 2.29 23
139 1.61 16
140 2.76 28
141 1.51 15
142 2.55 26
144 1.5 15
146 1.47 15
147 5.66 57
149 15.01 150
150 3.96 40
151 10.21 102
152 2.43 24
153 3.21 32
154 2.12 21
159 5.15 52
160 1.24 12
161 1.3 13
162 8.33 83
163 3.29 33
164 1.7 17
165 1.96 20
166 1.37 14
168 1.84 18
176 4.28 43
178 1.54 15
179 3.41 34
180 2.26 23
181 1.92 19
182 1.34 13
190 1.77 18
191 1.22 12
194 1.29 13
206 1.37 14
208 1.02 10
233 1.03 10
235 1.61 16
249 4.16 42
251 3.79 38
252 1.04 10
//
system version 2.2.6-SNAPSHOT