ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006643
RECORD_TITLE: N-(3-(2,3-DIMETHYL-1-INDOLYL)-2-METHYLPROPYL)-3,5-DINITROBENZAMIDE; 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$NAME: N-(3-(2,3-DIMETHYL-1-INDOLYL)-2-METHYLPROPYL)-3,5-DINITROBENZAMIDE
CH$NAME: 1-(3-(3,5-DINITROBENZAMIDO)-2-METHYLPROPYL)-2,3-DIMETYLINDOLE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₂N₄O₅
CH$EXACT_MASS: 410.15902
CH$SMILES: [O-1][N+1](=O)c(c1)cc(C(=O)NCC(C)Cn(c(C)2)c(c3)c(ccc3)c(C)2)cc([N+1]([O-1])=O)1
CH$IUPAC: InChI=1S/C21H22N4O5/c1-13(12-23-15(3)14(2)19-6-4-5-7-20(19)23)11-22-21(26)16-8-17(24(27)28)10-18(9-16)25(29)30/h4-10,13H,11-12H2,1-3H3,(H,22,26)
CH$LINK: INCHIKEY LLYAIVBRRNJHHE-UHFFFAOYSA-N

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$SPLASH: splash10-0bt9-0900500000-99bdf15e7ded3f4bb22c
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  75 1.2 12
  77 2.1 21
  78 1.3 13
  115 0.1 1
  130 1.5 15
  143 6.4 64
  144 9.9 99
  145 0.69 7
  158 99.99 999
  159 21.2 212
  410 90 900
//