ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006658
RECORD_TITLE: ETHYL 1-(3-(3,5-DINITROBENZAMIDO)BUTYL)-2-METHYLINDOLE-3-CARBOXYLATE; 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$NAME: ETHYL 1-(3-(3,5-DINITROBENZAMIDO)BUTYL)-2-METHYLINDOLE-3-CARBOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₂₄N₄O₇
CH$EXACT_MASS: 468.16450
CH$SMILES: CCOC(=O)c(c(C)1)c(c3)c(ccc3)n(CCC(C)NC(=O)c(c2)cc([N+1]([O-1])=O)cc([N+1]([O-1])=O)2)1
CH$IUPAC: InChI=1S/C23H24N4O7/c1-4-34-23(29)21-15(3)25(20-8-6-5-7-19(20)21)10-9-14(2)24-22(28)16-11-17(26(30)31)13-18(12-16)27(32)33/h5-8,11-14H,4,9-10H2,1-3H3,(H,24,28)
CH$LINK: INCHIKEY FTPMDKWLUGCFND-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$SPLASH: splash10-00xr-1910300000-8c90d8f6bc48aafb36d2
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  55 8.3 83
  75 14 140
  77 14.3 143
  103 0.69 7
  105 37.4 374
  115 6.6 66
  122 15.2 152
  144 4.29 43
  157 8.3 83
  158 17.8 178
  171 98.3 983
  172 1.1 11
  184 15.9 159
  188 22.6 226
  195 20.9 209
  198 0.43 4
  203 7.1 71
  216 10.1 101
  217 8.8 88
  220 0.43 4
  230 9.3 93
  266 7.2 72
  405 6.4 64
  423 0.98 10
  468 99.99 999
//