ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004317
RECORD_TITLE: 4-BENZYL-3,5-DIMETHYLPYRAZOLE; 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$NAME: 4-BENZYL-3,5-DIMETHYLPYRAZOLE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₄N₂
CH$EXACT_MASS: 186.11570
CH$SMILES: CC1=C(C(=NN1)C)CC2=CC=CC=C2
CH$IUPAC: InChI=1S/C12H14N2/c1-9-12(10(2)14-13-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,13,14)
CH$LINK: INCHIKEY DYXNQVLCTOFNRG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00341465

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$SPLASH: splash10-052r-6900000000-cd08afe59bdc403d6a59
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  26 2.4 24
  27 8.3 83
  28 23 230
  29 0.18 2
  30 1.4 14
  38 2.3 23
  39 17.1 171
  40 0.52 5
  41 11 110
  42 43.4 434
  43 2 20
  50 0.62 6
  51 16.7 167
  52 11.3 113
  53 4.1 41
  54 0.14 1
  62 2.3 23
  63 7.9 79
  64 2.7 27
  65 1.26 13
  66 4.2 42
  67 2.8 28
  68 11.5 115
  69 0.1 1
  73 1.4 14
  74 2.3 23
  75 3.3 33
  76 0.39 4
  77 15.8 158
  78 5.3 53
  79 1.9 19
  80 0.24 2
  85 1.6 16
  89 4.5 45
  90 1.6 16
  91 1.58 16
  92 4.2 42
  93 3.3 33
  95 3.2 32
  101 0.16 2
  102 6.4 64
  103 9.5 95
  104 2.2 22
  107 0.16 2
  108 11.9 119
  109 99.99 999
  110 7.9 79
  115 1.19 12
  116 3.3 33
  117 2.4 24
  127 3.7 37
  128 0.68 7
  129 3.7 37
  130 6.1 61
  131 1.1 11
  140 0.1 1
  141 3.9 39
  142 3.1 31
  143 3.1 31
  144 2.16 22
  145 5.4 54
  154 1.2 12
  155 1.5 15
  156 0.13 1
  168 1.7 17
  169 2.3 23
  170 1.4 14
  171 6.22 62
  172 8.5 85
  183 1.6 16
  184 1 10
  185 3.43 34
  186 90.1 901
  187 12.6 126
//