ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006626
RECORD_TITLE: N-(3-(3-METHYL-1-INDOLYL)PROPYL)-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$NAME: N-(3-(3-METHYL-1-INDOLYL)PROPYL)-3,5-DINITROBENZAMIDE
CH$NAME: 1-(3-(3,5-DINITROBENZAMIDO)PROPYL)-3-METHYLINDOLE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₁₈N₄O₅
CH$EXACT_MASS: 382.12772
CH$SMILES: [O-1][N+1](=O)c(c1)cc(C(=O)NCCCn(c([H])2)c(c3)c(ccc3)c(C)2)cc([N+1]([O-1])=O)1
CH$IUPAC: InChI=1S/C19H18N4O5/c1-13-12-21(18-6-3-2-5-17(13)18)8-4-7-20-19(24)14-9-15(22(25)26)11-16(10-14)23(27)28/h2-3,5-6,9-12H,4,7-8H2,1H3,(H,20,24)
CH$LINK: INCHIKEY WCWRXJVFMSRLSV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:633360

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$SPLASH: splash10-001l-2907000000-72e2698dd39b49caf79e
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  75 11 110
  77 6.9 69
  78 14.7 147
  130 2.09 21
  131 11.3 113
  143 6.6 66
  144 72.5 725
  145 3.7 37
  158 10.5 105
  171 9.5 95
  195 7.8 78
  212 0.83 8
  352 1.2 12
  365 1.2 12
  382 99.99 999
//