MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007135
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007135
RECORD_TITLE: BETA-IONONE; 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$NAME: BETA-IONONE
CH$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 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: splash10-004l-9800000000-3e2f914b8442dedd62d9
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
15 3.02 30
27 6.89 69
29 6.25 63
39 11.21 112
41 20.6 206
42 1.71 17
43 73.42 734
44 1.81 18
51 3.89 39
52 1.98 20
53 7.02 70
55 7.2 72
63 1.81 18
64 1 10
65 5.46 55
66 1.58 16
67 3.67 37
69 4.59 46
71 2.19 22
77 10.98 110
78 2.94 29
79 8.25 83
80 1.58 16
81 4.36 44
91 16.03 160
92 2.5 25
93 10.97 110
94 1.52 15
95 7.17 72
96 1.33 13
103 1.82 18
105 7.21 72
106 1.48 15
107 6.83 68
108 1.69 17
109 4.87 49
110 1.58 16
115 2.29 23
117 2.21 22
119 5.77 58
121 7.18 72
122 5.78 58
123 3.12 31
131 1.77 18
133 6.6 66
134 1.37 14
135 14.53 145
136 3.83 38
147 1.07 11
149 6.4 64
159 4.13 41
161 1.01 10
162 1.55 16
177 99.99 999
178 11.84 118
179 1.02 10
192 5.51 55
//