ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009646
RECORD_TITLE: ETHYL 3,5-DIMETHYL-4-NITROBENZOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: THE INSTITUTE OF SCIENTIFIC AND INDUSTRIALRESEARCH
LICENSE: CC BY-NC-SA

CH$NAME: ETHYL 3,5-DIMETHYL-4-NITROBENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₃NO₄
CH$EXACT_MASS: 223.08446
CH$SMILES: CCOC(=O)c(c1)cc(C)c([N+1]([O-1])=O)c(C)1
CH$IUPAC: InChI=1S/C11H13NO4/c1-4-16-11(13)9-5-7(2)10(12(14)15)8(3)6-9/h5-6H,4H2,1-3H3
CH$LINK: INCHIKEY LXHYBLDIIOAWLA-UHFFFAOYSA-N

AC$INSTRUMENT: JEOL JMS-DX-300
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-056r-8930000000-88b93e73caf1add710e4
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  26 2.3 23
  27 17 170
  29 52 520
  30 0.48 5
  31 1 10
  38 1.6 16
  39 15 150
  40 0.16 2
  41 4.5 45
  42 1.2 12
  43 18.9 189
  44 0.15 2
  45 5 50
  50 5 50
  51 16.8 168
  52 0.75 8
  53 9.5 95
  54 1 10
  55 3 30
  57 0.18 2
  62 3.8 38
  63 15 150
  64 5 50
  65 1.34 13
  66 2.6 26
  67 2.8 28
  74 2 20
  75 0.33 3
  76 4.7 47
  77 45.1 451
  78 23.5 235
  79 1.69 17
  80 2.2 22
  81 1.9 19
  87 1.5 15
  89 0.64 6
  90 2.2 22
  91 22.8 228
  92 5 50
  93 0.58 6
  94 5 50
  95 4.2 42
  102 5.7 57
  103 3.04 30
  104 28.3 283
  105 10.3 103
  106 17 170
  107 0.54 5
  108 1.2 12
  109 1.5 15
  117 2.4 24
  118 0.18 2
  119 5.7 57
  120 19.1 191
  121 9.9 99
  122 0.58 6
  123 9.2 92
  131 5.7 57
  132 25.2 252
  133 0.97 10
  134 29.7 297
  135 3.1 31
  136 1.1 11
  137 0.1 1
  144 11.8 118
  145 1.4 14
  147 1.7 17
  148 0.55 6
  149 14 140
  150 11.4 114
  151 2 20
  160 0.27 3
  161 1.7 17
  162 3.7 37
  165 3.7 37
  177 0.19 2
  178 78.6 786
  179 9.5 95
  193 1.9 19
  195 0.17 2
  206 99.99 999
  207 13.4 134
  208 3.3 33
  223 5.65 57
  224 8 80
//