ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006651
RECORD_TITLE: 3,5-DINITRO-N-(3-(1,2,3,4-TETRAHYDRO-9-CARBAZOLYL)PROPYL)BENZAMIDE; 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$NAME: 3,5-DINITRO-N-(3-(1,2,3,4-TETRAHYDRO-9-CARBAZOLYL)PROPYL)BENZAMIDE
CH$NAME: 9-(3-(3,5-DINITROBENZAMIDO)PROPYL)-1,2,3,4-TETRAHYDROCARBAZOLE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H22N4O5
CH$EXACT_MASS: 422.15902
CH$SMILES: [O-1][N+1](=O)c(c1)cc(C(=O)NCCCn(c32)c(c4)c(ccc4)c(CCCC3)2)cc([N+1]([O-1])=O)1
CH$IUPAC: InChI=1S/C22H22N4O5/c27-22(15-12-16(25(28)29)14-17(13-15)26(30)31)23-10-5-11-24-20-8-3-1-6-18(20)19-7-2-4-9-21(19)24/h1,3,6,8,12-14H,2,4-5,7,9-11H2,(H,23,27)
CH$LINK: INCHIKEY XUCYUJTZKJXOSL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10348304
AC$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: splash10-00di-0500900000-4578d3c178611f98b21a
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  75 5.1 51
  143 9.4 94
  156 9 90
  157 1.11 11
  167 5.9 59
  168 8.9 89
  169 4 40
  170 1.9 19
  171 5.9 59
  182 4.8 48
  183 5.4 54
  184 3.03 30
  185 9.8 98
  211 5.4 54
  252 1.7 17
  394 0.28 3
  405 5.2 52
  422 99.99 999
//
