ACCESSION: MSBNK-Keio_Univ-KO000590
RECORD_TITLE: 2,6-Dichloro-4-nitroaniline; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0a4i-0090000000-fd640bc153e1c24018d8
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  58.800 782179.0 8
  60.300 59406.0 1
  74.600 19802.0 1
  88.800 24752.5 1
  93.100 54455.5 1
  95.300 89109.0 1
  117.000 49505.0 1
  123.300 29703.0 1
  138.700 54455.5 1
  140.900 108911.0 1
  149.100 74257.5 1
  160.700 19802.0 1
  169.000 415842.0 4
  171.000 24752.5 1
  172.100 356436.0 4
  175.100 1415843.0 15
  177.300 103960.5 1
  190.100 34653.5 1
  204.200 54455.5 1
  205.400 95737719.5 999
//