ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004314
RECORD_TITLE: 4-BENZYL-3,5-DIMETHYLISOXAZOLE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA
CH$NAME: 4-BENZYL-3,5-DIMETHYLISOXAZOLE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H13NO
CH$EXACT_MASS: 187.09971
CH$SMILES: Cc(n1)c(Cc(c2)cccc2)c(C)o1
CH$IUPAC: InChI=1S/C12H13NO/c1-9-12(10(2)14-13-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
CH$LINK: INCHIKEY JPBOUNOVBOOVFY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90345417
AC$INSTRUMENT: MX-1303
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 50 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-000l-5900000000-c1372f6bde4503ee1466
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  26 2.7 27
  27 7.9 79
  29 1.6 16
  30 0.14 1
  38 3.3 33
  39 16.4 164
  41 11 110
  42 1.28 13
  43 73 730
  50 8.5 85
  51 21.8 218
  52 0.71 7
  53 3.5 35
  54 2.7 27
  55 2.2 22
  62 0.27 3
  63 9.6 96
  64 2.5 25
  65 14.5 145
  66 0.6 6
  67 3.8 38
  68 10.9 109
  69 3.6 36
  70 0.14 1
  74 3.6 36
  75 5.5 55
  76 7.1 71
  77 3.5 35
  78 10.2 102
  79 2.5 25
  81 2.5 25
  87 0.14 1
  88 1.1 11
  89 4.9 49
  90 1.9 19
  91 3.78 38
  92 4.1 41
  101 3.3 33
  102 14 140
  103 6.1 61
  104 9.6 96
  105 4.1 41
  109 4.6 46
  110 0.68 7
  115 13.4 134
  116 6 60
  117 9.8 98
  118 0.38 4
  127 4.1 41
  128 7.6 76
  129 6 60
  130 1.5 15
  131 47 470
  132 5.2 52
  141 1.4 14
  142 0.27 3
  143 4.9 49
  144 59 590
  145 28.2 282
  146 0.57 6
  147 1.4 14
  148 2.2 22
  154 1.6 16
  156 0.11 1
  157 1.4 14
  158 1.6 16
  168 3 30
  170 0.14 1
  172 6.6 66
  186 25.2 252
  187 99.99 999
  188 13.1 131
//
