ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004624
RECORD_TITLE: 3-ETHOXY-6-(1-METHYLTHIOMETHOXY-5-METHYL-4-HEXENYL)-2-CYCLOHEXEN-1-ONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KATO T, DEPT. OF CHEM., FAC. OF SCI., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 3-ETHOXY-6-(1-METHYLTHIOMETHOXY-5-METHYL-4-HEXENYL)-2-CYCLOHEXEN-1-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₈O₃S
CH$EXACT_MASS: 312.17592
CH$SMILES: CCOC(C1)=CC(=O)C(C1)C(OCSC)CCC=C(C)C
CH$IUPAC: InChI=1S/C17H28O3S/c1-5-19-14-9-10-15(16(18)11-14)17(20-12-21-4)8-6-7-13(2)3/h7,11,15,17H,5-6,8-10,12H2,1-4H3
CH$LINK: INCHIKEY XTBWWOCUZHRPHV-UHFFFAOYSA-N

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 14 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0159-1940000000-113c8fc1186b03c932b3
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  43 13.1 131
  48 10.8 108
  58 10.2 102
  81 0.47 5
  84 6.1 61
  87 7.8 78
  93 15.6 156
  94 1.01 10
  96 12.7 127
  97 11.6 116
  99 3.6 36
  106 1.19 12
  107 9.8 98
  109 13.9 139
  110 5.4 54
  112 0.77 8
  113 6.2 62
  116 4 40
  121 6.6 66
  123 0.39 4
  124 10.5 105
  125 5 50
  127 6.4 64
  128 0.42 4
  138 16.7 167
  139 45.4 454
  140 47.9 479
  141 0.91 9
  150 5.4 54
  151 43.2 432
  152 5.9 59
  153 1.23 12
  154 6.5 65
  163 4 40
  164 5.7 57
  165 0.67 7
  166 45 450
  167 99.99 999
  168 6.5 65
  169 1.35 14
  170 5.4 54
  179 16.7 167
  180 21 210
  181 0.67 7
  182 31.9 319
  183 16 160
  187 4.6 46
  191 0.59 6
  193 12.8 128
  194 4.1 41
  195 3.9 39
  205 0.91 9
  206 8.1 81
  207 26.3 263
  215 4.7 47
  219 0.69 7
  221 3.4 34
  229 6.9 69
  232 28.3 283
  233 8.14 81
  234 29.3 293
  235 12.4 124
  236 12.1 121
  237 0.74 7
  247 22.7 227
  248 8.1 81
  249 5.1 51
  250 4.61 46
  251 17 170
  252 9.2 92
  264 29.9 299
  265 1.19 12
  266 3.7 37
  312 6.1 61
  313 3 30
//