ACCESSION: MSBNK-Keio_Univ-KO000589
RECORD_TITLE: 2,6-Dichloro-4-nitroaniline; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0a4i-0090000000-60c37dd3b5ac0243e1c6
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.000 400990.5 3
  59.700 69307.0 1
  93.100 49505.0 1
  122.800 34653.5 1
  143.400 29703.0 1
  146.700 54455.5 1
  160.700 44554.5 1
  169.200 628713.5 5
  171.800 84158.5 1
  172.200 475248.0 4
  172.800 19802.0 1
  174.900 29703.0 1
  205.200 135465482.0 999
//