ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010564
RECORD_TITLE: 2,4-DIAMINO-5-(3,4,5-TRIMETHOXYBENZYL)PYR-IMIDINE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: NARA WOMEN'S UNIVERSITY
LICENSE: CC BY-NC-SA

CH$NAME: 2,4-DIAMINO-5-(3,4,5-TRIMETHOXYBENZYL)PYR-IMIDINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₈N₄O₃
CH$EXACT_MASS: 290.13789
CH$SMILES: COc(c1)c(OC)c(OC)cc(Cc(c2)c(N)nc(N)n2)1
CH$IUPAC: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
CH$LINK: INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3023712

AC$INSTRUMENT: HITACHI M-80
AC$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$SPLASH: splash10-0006-5390000000-e68103f64cbb997e5776
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  15 10.91 109
  27 1.73 17
  28 19.2 192
  29 1.78 18
  32 3.17 32
  39 5.43 54
  41 1.5 15
  42 2.08 21
  43 21.09 211
  50 1.88 19
  51 3.69 37
  52 3.7 37
  53 5.22 52
  54 3.89 39
  55 1.4 14
  63 3.18 32
  64 1.47 15
  65 2.9 29
  66 4.11 41
  67 1.58 16
  68 1.8 18
  69 3.79 38
  75 1.6 16
  76 1.99 20
  77 3.97 40
  78 2.3 23
  79 2.49 25
  80 1.98 20
  81 13 130
  89 1.7 17
  90 1.92 19
  91 2.09 21
  92 2.4 24
  93 1.69 17
  94 1.38 14
  95 3 30
  96 1.28 13
  102 2.1 21
  103 1.51 15
  104 1.5 15
  105 2.29 23
  106 1.72 17
  107 1.3 13
  109 1.59 16
  116 1.3 13
  117 1.57 16
  118 1.91 19
  119 3.33 33
  120 1.61 16
  121 1.4 14
  122 2.19 22
  123 18 180
  124 1.98 20
  129 1.63 16
  130 1.8 18
  131 1.72 17
  132 1.1 11
  133 1.21 12
  134 1.11 11
  137 1.2 12
  144 1.33 13
  145 3.48 35
  146 2.1 21
  147 3.6 36
  148 1.92 19
  159 1.6 16
  160 1.68 17
  161 2.8 28
  171 1.5 15
  172 2.61 26
  173 2.7 27
  174 1.29 13
  175 1.29 13
  183 1.1 11
  184 1.83 18
  185 2 20
  187 1.72 17
  188 1.3 13
  189 6.61 66
  190 1.27 13
  200 7.2 72
  201 3.69 37
  212 1.3 13
  214 1.41 14
  215 4.4 44
  216 2.73 27
  217 3.2 32
  227 1.39 14
  228 2.68 27
  229 1.6 16
  231 2.22 22
  232 1.71 17
  233 1.1 11
  242 1.43 14
  243 13.5 135
  244 3.21 32
  245 1.28 13
  247 1 10
  257 2.19 22
  258 1.8 18
  259 25.91 259
  260 4.63 46
  275 22.41 224
  276 3.49 35
  289 4.1 41
  290 99.99 999
  291 17.32 173
  292 1.69 17
//