ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004333
RECORD_TITLE: 4-BENZYL-1,3,5-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$NAME: 4-BENZYL-1,3,5-TRIMETHYLPYRAZOLE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H16N2
CH$EXACT_MASS: 200.13135
CH$SMILES: Cn(n1)c(C)c(Cc(c2)cccc2)c(C)1
CH$IUPAC: InChI=1S/C13H16N2/c1-10-13(11(2)15(3)14-10)9-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3
CH$LINK: INCHIKEY QYVBDODVVLOQNZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80342213
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$SPLASH: splash10-00dr-5900000000-48214736a80c357e234e
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  27 5.2 52
  28 5.6 56
  29 2.8 28
  30 0.14 1
  38 1.1 11
  39 10.4 104
  40 3.2 32
  41 0.54 5
  42 13.7 137
  43 2.5 25
  50 3.5 35
  51 1.1 11
  52 3.3 33
  53 3.7 37
  54 2.4 24
  55 0.36 4
  56 38.8 388
  57 1.7 17
  63 4.4 44
  64 0.17 2
  65 7.5 75
  66 6.2 62
  67 1.5 15
  68 0.1 1
  74 1.2 12
  75 1.7 17
  76 2.4 24
  77 0.95 10
  78 3.8 38
  79 1.2 12
  80 2.1 21
  81 0.25 3
  82 3.8 38
  87 1.3 13
  89 2.7 27
  90 0.1 1
  91 9.3 93
  92 2.6 26
  100 4.1 41
  102 0.37 4
  103 3 30
  109 3.8 38
  110 0.3 3
  115 0.75 8
  116 2.2 22
  117 1.3 13
  122 4.5 45
  123 99.99 999
  124 8.9 89
  127 3 30
  128 4.7 47
  129 0.33 3
  141 2.3 23
  142 2.2 22
  143 2 20
  144 0.5 5
  156 1 10
  158 5.5 55
  168 1 10
  169 0.15 2
  170 1.1 11
  182 1.7 17
  183 2 20
  184 0.1 1
  185 63 630
  186 9.1 91
  199 29.7 297
  200 7.4 74
  201 11.4 114
  202 0.8 8
//
