MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005789
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005789
RECORD_TITLE: (E)-4-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-3-BUTEN-2-ONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: FUJISE Y, HAMAMATSU UNIV. SCHOOL OF MEDICINE
LICENSE: CC BY-NC-SA
CH$NAME: (E)-4-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-3-BUTEN-2-ONE
CH$NAME: BETA-IONONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H20O
CH$EXACT_MASS: 192.15142
CH$SMILES: CC(=O)C([H])=C([H])C(=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: CAS
79-77-6
CH$LINK: INCHIKEY
PSQYTAPXSHCGMF-BQYQJAHWSA-N
CH$LINK: COMPTOX
DTXSID4021769
AC$INSTRUMENT: JEOL JMS-D-300
AC$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$SPLASH: splash10-004i-3900000000-b2fd6907056260485dd2
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
52 2.37 24
53 1.05 11
54 3.63 36
55 1.74 17
65 3.93 39
67 3.49 35
69 5.56 56
71 2.96 30
77 6.47 65
78 1.57 16
79 6.6 66
80 0.97 10
81 5.18 52
91 9.85 99
92 1.65 17
93 11.17 112
94 1.88 19
95 7.88 79
96 1.35 14
105 6.43 64
106 1.15 12
107 8.18 82
108 1.47 15
109 6.35 64
110 1.96 20
117 1.63 16
119 6.23 62
121 8.32 83
122 6.9 69
123 4.31 43
131 1.64 16
133 6.04 60
134 1.6 16
135 14.09 141
136 4.41 44
147 1.14 11
149 7.11 71
150 1.11 11
159 4.44 44
161 1.51 15
162 3.28 33
177 99.99 999
178 14.22 142
179 0.98 10
192 10.1 101
193 1.59 16
//