ACCESSION: MSBNK-Keio_Univ-KO000593
RECORD_TITLE: 2,6-Dichloro-4-nitroaniline; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID D048

CH$NAME: 2,6-Dichloro-4-nitroaniline
CH$NAME: DCNA
CH$NAME: Dichloran
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₄Cl₂N₂O₂
CH$EXACT_MASS: 205.96498
CH$SMILES: [O-1][N+1](=O)c(c1)cc(Cl)c(N)c(Cl)1
CH$IUPAC: InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2
CH$LINK: CAS 99-30-9
CH$LINK: KEGG C11000
CH$LINK: NIKKAJI J5.236A
CH$LINK: PUBCHEM SID:13183
CH$LINK: INCHIKEY BIXZHMJUSMUDOQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2020426

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 205
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000j-9400000000-06fb9cb906fd814bf6ea
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  35.200 500000.5 848
  46.000 589109.5 999
  50.100 39604.0 67
  59.200 188119.0 319
  63.100 14851.5 25
  73.700 103960.5 176
  75.300 39604.0 67
  87.300 108911.0 185
  88.100 44554.5 76
  95.300 99010.0 168
  102.900 59406.0 101
  122.800 301980.5 512
  133.000 99010.0 168
  138.900 34653.5 59
  158.000 59406.0 101
  173.300 54455.5 92
  189.200 237624.0 403
  205.700 24752.5 42
//