MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008658
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008658
RECORD_TITLE: GERANIAL DIMETHYL ACETAL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA
CH$NAME: GERANIAL DIMETHYL ACETAL
CH$NAME: TRANS-3,7-DIMETHYL-2,6-OCTADIENAL DIMETHYLACETAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H22O2
CH$EXACT_MASS: 198.16198
CH$SMILES: COC(OC)C=C(C)CCC=C(C)C
CH$IUPAC: InChI=1S/C12H22O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h7,9,12H,6,8H2,1-5H3/b11-9+
CH$LINK: INCHIKEY
ZSKAJFSSXURRGL-PKNBQFBNSA-N
CH$LINK: COMPTOX
DTXSID00226086
AC$INSTRUMENT: HITACHI M-80B
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-00xu-9200000000-39059b47f392d0dbcad5
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
15 10.16 102
27 19.52 195
29 21.7 217
30 1.57 16
31 20.84 208
32 1.1 11
38 1.17 12
39 32.04 320
40 3.49 35
41 99.99 999
42 4.06 41
43 11.55 116
45 28.34 283
47 2.04 20
50 1.45 15
51 5.12 51
52 2.65 27
53 22.93 229
54 3.96 40
55 20.26 203
56 1.39 14
57 1.47 15
58 1.68 17
59 4.44 44
63 1.28 13
65 8.01 80
66 2.35 24
67 15.85 159
68 3.23 32
69 90.46 905
70 3.57 36
71 5.44 54
73 53.08 531
74 2.08 21
75 27.58 276
77 11.65 117
78 2.34 23
79 12.82 128
80 3.26 33
81 7.32 73
82 3.23 32
83 25.9 259
84 2.16 22
85 5.76 58
86 26.41 264
87 2.24 22
91 22.14 221
92 3.37 34
93 14.39 144
94 2.28 23
95 4.46 45
96 1.21 12
97 2.62 26
98 25.15 252
99 4.84 48
103 1.29 13
105 5.34 53
106 1.58 16
107 4.98 50
108 3.46 35
109 7.08 71
110 3.25 33
111 4.19 42
115 4.44 44
117 1.43 14
119 17.23 172
120 1.81 18
121 4.43 44
122 1.14 11
123 67.66 677
124 5.24 52
125 1.62 16
129 5.18 52
134 3.45 35
135 3.33 33
136 1.04 10
137 1.33 13
151 8.08 81
166 8.75 88
167 5.38 54
//
system version 2.2.6-SNAPSHOT