MassBank Record: JP006612



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

ACCESSION: JP006612
RECORD_TITLE: ALPHA-IONONE; EI-B; MS
DATE: 2016.01.19 (2008.10.21, 2011.05.06)
AUTHORS: HISAHIRO HAGIWARACHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV., CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU 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$INSTRUMENT: HITACHI M-80B AC$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$SPLASH: splash10-0006-9600000000-93c21f85616fb52a6763 PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 15 3.81 38 18 2.01 20 27 10.77 108 29 5.82 58 39 16.77 168 41 27.41 274 42 2.92 29 43 73.91 739 44 2.01 20 45 1.7 17 51 5.51 55 52 2.75 28 53 10.29 103 55 9.08 91 56 3.71 37 57 1.35 14 63 2.06 21 65 8.88 89 66 2.01 20 67 5.31 53 69 4.14 41 71 1.85 19 77 28.44 284 78 5.68 57 79 8.9 89 80 2.02 20 81 5.36 54 91 29.66 297 92 11.15 112 93 79.04 790 94 6.6 66 95 4.29 43 96 1.16 12 103 2.15 22 105 4.75 48 107 8.1 81 108 2.94 29 109 16.94 169 110 1.92 19 112 1.76 18 115 1.54 15 117 1.84 18 119 4.39 44 121 99.99 999 122 8.67 87 123 1.54 15 131 1.35 14 133 1.57 16 134 1.91 19 135 6.32 63 136 53.76 538 137 8.76 88 149 3.38 34 150 2.13 21 159 1.23 12 177 5.71 57 192 13.44 134 193 1.57 16 //