MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002590
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002590
RECORD_TITLE: BETA-IONONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: BETA-IONONE
CH$NAME: 4-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-3-BUTEN-2-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H20O
CH$EXACT_MASS: 192.15142
CH$SMILES: CC(=O)C=CC(=C(C)1)C(C)(C)CCC1
CH$IUPAC: InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
CH$LINK: INCHIKEY
PSQYTAPXSHCGMF-BQYQJAHWSA-N
CH$LINK: COMPTOX
DTXSID4021769
AC$INSTRUMENT: HITACHI RMU-6M
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: splash10-002f-8900000000-c13b694647d1f5e201bf
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
15 2.58 26
27 7.04 70
28 9.2 92
29 5.31 53
39 10.24 102
40 1.74 17
41 18.59 186
42 1.03 10
43 62.87 629
44 1.6 16
51 3.71 37
52 1.78 18
53 6.67 67
55 7.42 74
63 1.78 18
64 1.22 12
65 4.98 50
66 1.41 14
67 3.85 39
69 5.21 52
71 2.77 28
77 9.2 92
78 2.58 26
79 8.31 83
80 1.36 14
81 5.16 52
91 11.69 117
92 2.3 23
93 10.71 107
94 1.88 19
95 7 70
96 1.55 16
97 1.36 14
103 1.6 16
105 6.81 68
106 1.5 15
107 7.42 74
108 1.69 17
109 6.1 61
110 2.07 21
115 1.93 19
116 1.13 11
117 2.44 24
119 5.82 58
120 1.08 11
121 7.32 73
122 7.14 71
123 5.07 51
131 2.16 22
133 7.61 76
134 1.74 17
135 13.01 130
136 5.16 52
147 1.31 13
149 8.26 83
150 1.41 14
159 4.55 46
161 1.17 12
162 2.07 21
163 1.46 15
177 99.99 999
178 14.27 143
179 1.41 14
192 12.91 129
193 2.16 22
//