ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005154
RECORD_TITLE: 2-(1-(2,4-DINITROPHENYLHYDRAZONOMETHYL)ETHYL)-5-METHYLCYCLOPENTANECARBALDEHYDE 2,4-DINITROPHENYLHYDRAZONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAYASHI A, FAC. OF SCIENCE AND TECHNOLOGY, KINKI UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: 2-(1-(2,4-DINITROPHENYLHYDRAZONOMETHYL)ETHYL)-5-METHYLCYCLOPENTANECARBALDEHYDE 2,4-DINITROPHENYLHYDRAZONE
CH$NAME: IRIDODIAL BIS-2,4-DINITROPHENYLHYDRAZONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H24N8O8
CH$EXACT_MASS: 528.17171
CH$SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(NN=CC(C)C(C2)C(C=NNc(c3)c([N+1]([O-1])=O)cc([N+1]([O-1])=O)c3)C(C)C2)c1
CH$IUPAC: InChI=1S/C22H24N8O8/c1-13-3-6-17(14(2)11-23-25-19-7-4-15(27(31)32)9-21(19)29(35)36)18(13)12-24-26-20-8-5-16(28(33)34)10-22(20)30(37)38/h4-5,7-14,17-18,25-26H,3,6H2,1-2H3/b23-11+,24-12+
CH$LINK: INCHIKEY SCNCMQWVAQHERI-ASIDMNOUSA-N
AC$INSTRUMENT: JEOL JMS-HX-100
AC$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$SPLASH: splash10-001i-9512000000-74fe984a2b839a918ce4
PK$NUM_PEAK: 212
PK$PEAK: m/z int. rel.int.
  35 0.57 6
  37 0.87 9
  38 2.97 30
  39 12.22 122
  40 2.72 27
  41 36.47 365
  42 6.04 60
  43 11.05 111
  44 15.06 151
  45 2.01 20
  46 0.83 8
  50 2.32 23
  51 7.06 71
  52 5.77 58
  53 11.78 118
  54 4.58 46
  55 24.45 245
  56 6.18 62
  57 7.48 75
  58 1.09 11
  60 1.41 14
  61 1.43 14
  62 2.92 29
  63 7.92 79
  64 5.85 59
  65 6.46 65
  66 4.2 42
  67 20.04 200
  68 7.47 75
  69 7.92 79
  70 4.58 46
  71 3.04 30
  73 1.3 13
  74 1.34 13
  75 7.29 73
  76 4.95 50
  77 16.22 162
  78 9.54 95
  79 21.44 214
  80 9.45 95
  81 37.06 371
  82 6.32 63
  83 3.56 36
  84 1.35 14
  85 1.65 17
  87 0.61 6
  88 0.81 8
  89 2.23 22
  90 4.67 47
  91 14.52 145
  92 6.49 65
  93 19.37 194
  94 15.35 154
  95 12.29 123
  96 3.22 32
  97 2.24 22
  98 1.19 12
  99 0.56 6
  101 0.58 6
  102 1.16 12
  103 2.75 28
  104 2.56 26
  105 6.54 65
  106 7.81 78
  107 16.33 163
  108 8.66 87
  109 8.47 85
  110 2.03 20
  111 1.26 13
  115 2.8 28
  116 2.29 23
  117 5.5 55
  118 4.61 46
  119 4.67 47
  120 3.79 38
  121 7.76 78
  122 5.03 50
  123 8.18 82
  124 1.43 14
  125 0.65 7
  127 1.03 10
  128 1.91 19
  129 2.7 27
  130 3.65 37
  131 4.54 45
  132 4.49 45
  133 5.41 54
  134 7.96 80
  135 8.11 81
  136 3.97 40
  137 3.37 34
  138 2.06 21
  139 0.65 7
  140 0.62 6
  141 1.02 10
  142 1.11 11
  143 1.94 19
  144 2.27 23
  145 2.06 21
  146 4.14 41
  147 3.13 31
  148 15.35 154
  149 7.94 79
  150 7.88 79
  151 3.42 34
  152 3.58 36
  153 4.71 47
  154 1.45 15
  155 1.58 16
  156 2.1 21
  157 2.52 25
  158 1.37 14
  159 1.46 15
  160 0.65 7
  161 0.9 9
  162 0.75 8
  163 1.34 13
  164 3.32 33
  165 4.34 43
  166 1.55 16
  167 4.1 41
  168 2.98 30
  169 2.01 20
  170 1.5 15
  171 1.37 14
  176 1.32 13
  177 2.35 24
  178 1.57 16
  179 0.99 10
  180 1.33 13
  181 2.8 28
  182 1.8 18
  183 5.02 50
  184 3.04 30
  185 1.08 11
  189 1.14 11
  190 1.1 11
  191 1.38 14
  193 1.45 15
  194 1.28 13
  195 6.17 62
  196 1.82 18
  197 1.23 12
  202 1.55 16
  203 4 40
  204 1.35 14
  205 1.16 12
  209 1 10
  210 1.61 16
  215 1.42 14
  216 1.13 11
  217 1.33 13
  220 1.25 13
  228 1.45 15
  229 1.77 18
  230 0.9 9
  231 1.06 11
  237 1.55 16
  238 0.99 10
  241 1.37 14
  242 1.29 13
  243 1.19 12
  249 1.64 16
  255 1.67 17
  256 1.01 10
  257 1.09 11
  268 0.99 10
  269 1.37 14
  270 0.82 8
  271 1.55 16
  272 0.63 6
  275 1.09 11
  282 1.13 11
  283 1.71 17
  284 1.3 13
  285 2.16 22
  286 0.89 9
  287 0.7 7
  288 1.08 11
  289 1.02 10
  290 0.64 6
  291 2.15 22
  295 1.52 15
  296 1.04 10
  297 1.73 17
  298 1.73 17
  299 3.6 36
  300 1.32 13
  301 1.26 13
  302 0.56 6
  313 1.5 15
  314 0.95 10
  315 5.05 51
  316 1.18 12
  317 0.67 7
  328 0.59 6
  329 4.11 41
  330 2.29 23
  331 99.99 999
  332 21.27 213
  333 3.29 33
  334 0.39 4
  345 0.59 6
  346 0.62 6
  477 0.38 4
  493 1.11 11
  494 0.57 6
  496 0.66 7
  511 0.49 5
  526 1.33 13
  528 4.72 47
  529 1.24 12
//
