MassBank Record: JP002590



 BETA-IONONE; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$IUPAC: InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
AC$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 //