ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002775
RECORD_TITLE: METHAMPYRONE; 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$NAME: METHAMPYRONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₆N₃NaO₄S
CH$EXACT_MASS: 333.07592
CH$SMILES: [Na]OS(=O)(=O)CN(C)C(=C(C)1)C(=O)N(c(c2)cccc2)N(C)1
CH$IUPAC: InChI=1S/C13H17N3O4S.Na/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;/h4-8H,9H2,1-3H3,(H,18,19,20);/q;+1/p-1
CH$LINK: INCHIKEY DJGAAPFSPWAYTJ-UHFFFAOYSA-M
CH$LINK: COMPTOX DTXSID8020543

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0a4i-9210000000-0afef355301fc17c2ab5
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
  25 0.1 1
  26 1.9 19
  27 4.3 43
  28 1.69 17
  29 3.9 39
  30 2 20
  31 0.3 3
  32 0.13 1
  36 0.8 8
  37 1.2 12
  38 2.4 24
  39 0.48 5
  40 2.9 29
  41 5.1 51
  42 21.8 218
  43 0.02 0
  44 4.8 48
  45 0.6 6
  46 0.2 2
  47 0.05 1
  48 6.2 62
  49 0.2 2
  50 1.9 19
  51 0.58 6
  52 2.9 29
  53 1.7 17
  54 5.2 52
  55 0.43 4
  56 99.99 999
  57 10.9 109
  58 1.3 13
  59 0.01 0
  60 0.1 1
  61 0.5 5
  62 0.7 7
  63 0.27 3
  64 12.4 124
  65 3.1 31
  66 2.9 29
  67 0.33 3
  68 3.4 34
  69 1.2 12
  70 1.5 15
  71 0.08 1
  72 0.1 1
  73 0.1 1
  74 0.5 5
  75 0.08 1
  79 1.3 13
  80 0.9 9
  81 0.9 9
  82 0.13 1
  83 26.3 263
  84 2.4 24
  85 0.5 5
  89 0.03 0
  90 0.9 9
  91 6.9 69
  92 2 20
  93 0.42 4
  94 1.5 15
  95 1.7 17
  96 6.1 61
  97 0.67 7
  98 9.3 93
  99 0.6 6
  100 0.1 1
  102 0.02 0
  103 1.6 16
  104 3.7 37
  105 2.3 23
  106 0.18 2
  107 0.5 5
  108 0.4 4
  109 1.1 11
  110 0.11 1
  111 1.2 12
  112 1.3 13
  113 0.1 1
  114 0.04 0
  115 0.3 3
  116 0.4 4
  117 0.5 5
  118 0.11 1
  119 10 100
  120 1.9 19
  121 1.7 17
  122 0.11 1
  123 15 150
  124 5.7 57
  125 2.3 23
  126 0.02 0
  127 0.1 1
  128 0.2 2
  129 0.3 3
  130 0.05 1
  131 0.5 5
  132 0.9 9
  133 0.9 9
  134 0.02 0
  135 1.2 12
  136 0.1 1
  137 0.8 8
  138 0.01 0
  140 0.1 1
  141 0.1 1
  142 0.1 1
  143 0.03 0
  144 0.7 7
  145 0.2 2
  146 0.4 4
  147 0.05 1
  148 1 10
  149 0.7 7
  157 0.8 8
  158 0.02 0
  159 1 10
  160 0.7 7
  161 0.8 8
  162 0.01 0
  169 0.4 4
  170 0.1 1
  171 0.3 3
  173 0.07 1
  174 0.5 5
  175 0.8 8
  184 0.1 1
  185 0.03 0
  186 0.8 8
  187 0.6 6
  188 1 10
  189 0.03 0
  197 0.1 1
  198 1.1 11
  199 0.4 4
  200 0.09 1
  201 0.5 5
  202 0.6 6
  203 0.2 2
  214 0.09 1
  215 3.9 39
  216 8.9 89
  217 18.7 187
  218 0.37 4
  219 0.4 4
  220 0.1 1
  224 0.3 3
  225 0.01 0
  226 0.5 5
  227 0.8 8
  228 0.8 8
  229 0.11 1
  230 2.6 26
  231 2 20
  232 0.4 4
  238 0.01 0
  239 0.3 3
  240 0.4 4
  241 0.5 5
  242 0.01 0
  244 0.2 2
  261 0.5 5
  270 0.1 1
  271 0.07 1
  273 0.2 2
//