ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004335
RECORD_TITLE: 4-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$NAME: 4-BENZYL-3,4,5-TRIMETHYLPYRAZOLE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H16N2
CH$EXACT_MASS: 200.13135
CH$SMILES: c(c2)ccc(c2)CC(C)(C(C)=1)C(C)=NN1
CH$IUPAC: InChI=1S/C13H16N2/c1-10-13(3,11(2)15-14-10)9-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3
CH$LINK: INCHIKEY DFYZWLUWIIRZOH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50340286
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$SPLASH: splash10-000f-9720000000-88151682b328802742b0
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  26 2.4 24
  27 11.4 114
  28 9 90
  29 0.32 3
  30 1.5 15
  38 2.1 21
  39 22.7 227
  40 0.5 5
  41 15.8 158
  42 18.9 189
  43 2.3 23
  50 0.37 4
  51 11 110
  52 3.4 34
  53 8.7 87
  54 0.4 4
  55 4.1 41
  56 3.1 31
  62 1.5 15
  63 0.77 8
  64 2.8 28
  65 33 330
  66 5.2 52
  67 0.32 3
  68 5.3 53
  69 2.8 28
  76 1.4 14
  77 0.96 10
  78 3.3 33
  79 4.5 45
  80 2.1 21
  81 0.26 3
  82 2.8 28
  89 7.5 75
  90 3.5 35
  91 99.99 999
  92 10.7 107
  93 1 10
  95 1.3 13
  96 0.12 1
  99 1.3 13
  100 2.5 25
  103 1.9 19
  104 0.39 4
  105 1.2 12
  108 2 20
  109 63.9 639
  110 0.86 9
  115 4.5 45
  116 2.5 25
  117 3.3 33
  118 0.16 2
  122 1.4 14
  123 26.1 261
  124 2.4 24
  128 0.17 2
  129 1.5 15
  130 1.6 16
  141 1.3 13
  142 0.22 2
  143 2.5 25
  144 5.1 51
  145 1.3 13
  156 0.14 1
  157 2.8 28
  158 4 40
  168 1.2 12
  170 0.14 1
  171 1 10
  182 3.7 37
  183 1.9 19
  184 0.17 2
  185 51.6 516
  186 7.7 77
  197 1 10
  198 0.15 2
  199 66 660
  200 61.9 619
  201 9.6 96
  202 0.8 8
//
