MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008659
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008659
RECORD_TITLE: NERAL 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$NAME: NERAL DIMETHYL ACETAL
CH$NAME: CIS-3,7-DIMETHYL-2,6-OCTADIENAL DIMETHYL ACETAL
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-LUAWRHEFSA-N
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$SPLASH: splash10-00xu-9200000000-3a4f5968d8c2a3615e4d
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
15 7.39 74
27 19.47 195
29 20.66 207
30 1.37 14
31 20.58 206
38 1.23 12
39 31.89 319
40 3.17 32
41 99.99 999
42 4.23 42
43 12.16 122
45 26.26 263
47 1.73 17
50 1.5 15
51 5.62 56
52 2.8 28
53 22.49 225
54 3.94 39
55 20.02 200
56 1.57 16
57 1.35 14
58 1.75 18
59 4.38 44
63 1.49 15
65 5.73 57
66 2.2 22
67 15.97 160
68 3.7 37
69 75.6 756
70 3.42 34
71 5.2 52
73 46.3 463
74 1.86 19
75 14.84 148
77 11.22 112
78 2.45 25
79 12.09 121
80 3.66 37
81 6.66 67
82 3.6 36
83 28.27 283
84 3.01 30
85 4.59 46
86 29.17 292
87 3.35 34
91 21.04 210
92 3.48 35
93 14.81 148
94 2.9 29
95 4.99 50
97 2.79 28
98 24.38 244
99 3.54 35
103 1.24 12
105 5.4 54
106 1.52 15
107 5.7 57
108 2.95 30
109 6.14 61
110 3.75 38
111 3.58 36
115 5.19 52
117 1.59 16
119 18.91 189
120 1.71 17
121 4.94 49
122 1.3 13
123 81.96 820
124 5.84 58
125 1.14 11
128 2.27 23
129 2.09 21
134 4.76 48
135 4.02 40
136 1.38 14
137 1.43 14
141 3.7 37
151 8.18 82
166 7.58 76
167 1.35 14
//