ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004334
RECORD_TITLE: 1-BENZYL-3,4,5-TRIMETHYLPYRAZOLE; 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$NAME: 1-BENZYL-3,4,5-TRIMETHYLPYRAZOLE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₆N₂
CH$EXACT_MASS: 200.13135
CH$SMILES: Cc(n1)c(C)c(C)n(Cc(c2)cccc2)1
CH$IUPAC: InChI=1S/C13H16N2/c1-10-11(2)14-15(12(10)3)9-13-7-5-4-6-8-13/h4-8H,9H2,1-3H3
CH$LINK: INCHIKEY KDGAKYBYIHVBDF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80340274

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$SPLASH: splash10-0006-9420000000-287b50c002ee8b98651b
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  26 1.8 18
  27 9.2 92
  28 7.6 76
  29 0.24 2
  38 1.6 16
  39 18.5 185
  40 4.2 42
  41 1.11 11
  42 11.9 119
  43 1.4 14
  50 2.8 28
  51 0.85 9
  52 3.6 36
  53 5.4 54
  54 2.4 24
  55 0.33 3
  56 2 20
  62 1.2 12
  63 6.1 61
  64 0.23 2
  65 29.8 298
  66 4.4 44
  67 2.2 22
  68 0.27 3
  69 1.6 16
  76 1.2 12
  77 6.6 66
  78 0.24 2
  79 2.5 25
  80 1.6 16
  81 1.3 13
  82 0.2 2
  89 6.6 66
  90 3.4 34
  91 99.99 999
  92 1.08 11
  93 1.4 14
  95 10 100
  96 1.6 16
  103 0.17 2
  104 4.1 41
  108 1.5 15
  109 41.7 417
  110 0.36 4
  115 2.7 27
  116 1.8 18
  117 2 20
  118 0.14 1
  122 1.1 11
  123 21.5 215
  124 1.9 19
  128 0.1 1
  130 2.4 24
  142 1.2 12
  143 2 20
  144 0.49 5
  145 1.4 14
  156 1.1 11
  157 1.1 11
  158 0.31 3
  168 1 10
  169 1 10
  170 1.4 14
  171 1.15 12
  172 2 20
  183 1.4 14
  184 2.3 23
  185 6.43 64
  186 22.2 222
  187 2.7 27
  198 1.6 16
  199 5.84 58
  200 53.6 536
  201 8.1 81
  202 0.6 6
//