ACCESSION: MSBNK-Keio_Univ-KO000591
RECORD_TITLE: 2,6-Dichloro-4-nitroaniline; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0a4i-0290000000-2f0862233376712738da
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  34.900 188119.0 6
  46.100 207921.0 7
  59.200 559406.5 19
  59.900 74257.5 2
  62.300 24752.5 1
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  103.200 217822.0 7
  122.800 742575.0 25
  132.700 69307.0 2
  133.400 24752.5 1
  138.900 1089110.0 36
  141.100 44554.5 1
  149.000 396040.0 13
  158.800 341584.5 11
  162.600 14851.5 1
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  172.300 74257.5 2
  175.200 1985150.5 66
  177.000 74257.5 2
  189.300 648515.5 22
  190.200 99010.0 3
  203.000 14851.5 1
  205.400 30079238.0 999
//