ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006650
RECORD_TITLE: DIMETHYL 1-(3-(3,5-DINITROBENZAMIDO)PROPYL)INDOLE-2,3-DICARBOXYLATE; 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$NAME: DIMETHYL 1-(3-(3,5-DINITROBENZAMIDO)PROPYL)INDOLE-2,3-DICARBOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₀N₄O₉
CH$EXACT_MASS: 484.12303
CH$SMILES: COC(=O)c(c21)c(C(=O)OC)n(CCCNC(=O)c(c3)cc(N(=O)=O)cc(N(=O)=O)3)c(cccc2)1
CH$IUPAC: InChI=1S/C22H20N4O9/c1-34-21(28)18-16-6-3-4-7-17(16)24(19(18)22(29)35-2)9-5-8-23-20(27)13-10-14(25(30)31)12-15(11-13)26(32)33/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,23,27)
CH$LINK: INCHIKEY RPYNDUFRIRRTCT-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:615161

AC$INSTRUMENT: JEOL JMS-01-SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-005a-2390300000-fded53ba9e20f8ce9356
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  45 30.6 306
  75 12.8 128
  77 12.3 123
  105 3.03 30
  122 17.1 171
  143 12 120
  149 8 80
  188 3.09 31
  195 17.5 175
  198 9.8 98
  201 6.5 65
  202 0.89 9
  214 9.7 97
  215 5.5 55
  216 11.7 117
  228 99.99 999
  229 13.4 134
  233 5.7 57
  241 9.2 92
  246 1.28 13
  247 27.5 275
  252 4.6 46
  260 2.8 28
  393 0.68 7
  453 5.5 55
  484 70.8 708
//