MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002591
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002591
RECORD_TITLE: ALPHA-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$NAME: ALPHA-IONONE
CH$NAME: 4-(2,6,6-TRIMETHYL-2-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([H])=C([H])C([H])(C(C)=1)C(C)(C)CCC([H])1
CH$IUPAC: InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+/t12-/m0/s1
CH$LINK: INCHIKEY
UZFLPKAIBPNNCA-GUOLPTJISA-N
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$SPLASH: splash10-0006-9600000000-f52514927b7c7e5bd79a
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
15 3.29 33
27 10.41 104
28 5.13 51
29 7.13 71
39 15.21 152
40 2.66 27
41 27.15 272
42 1.18 12
43 71.48 715
44 1.44 14
45 1.88 19
51 5.02 50
52 2.1 21
53 9.86 99
54 1.18 12
55 7.79 78
56 1.33 13
57 1.29 13
63 1.66 17
65 7.31 73
66 1.81 18
67 6.17 62
68 1.11 11
69 5.39 54
71 2.25 23
77 23.16 232
78 23.16 232
79 9.86 99
80 2.22 22
81 7.39 74
82 1.62 16
83 1.18 12
91 24.16 242
92 14.84 148
93 86.8 868
94 9.79 98
95 4.62 46
96 1.44 14
103 1.92 19
105 4.99 50
106 2.51 25
107 9.45 95
108 3.91 39
110 2.25 23
111 1.22 12
112 2.51 25
115 1.66 17
117 1.96 20
119 6.31 63
120 1.11 11
121 99.99 999
122 10.71 107
123 2.07 21
124 1.07 11
131 1.51 15
133 2.1 21
134 4.06 41
135 6.54 65
136 74.47 745
137 13.18 132
138 1.22 12
149 6.35 64
150 1.18 12
159 2.55 26
177 11.74 117
178 1.55 16
192 26.28 263
193 3.8 38
//