ACCESSION: MSBNK-Keio_Univ-KO000592
RECORD_TITLE: 2,6-Dichloro-4-nitroaniline; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-059j-5930000000-9099439aa3af53b16b1a
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  35.200 450495.5 304
  46.300 792080.0 535
  59.200 430693.5 291
  62.200 29703.0 20
  65.700 29703.0 20
  73.200 39604.0 27
  74.900 103960.5 70
  79.100 19802.0 13
  87.300 103960.5 70
  88.700 24752.5 17
  95.000 212871.5 144
  95.800 34653.5 23
  102.800 262376.5 177
  114.900 14851.5 10
  123.300 1034654.5 698
  133.100 113861.5 77
  139.300 613862.0 414
  148.300 19802.0 13
  148.800 59406.0 40
  157.800 94059.5 63
  158.900 39604.0 27
  169.100 247525.0 167
  174.900 103960.5 70
  189.300 915842.5 618
  205.200 1480199.5 999
//