ACCESSION: MSBNK-Keio_Univ-KO003548
RECORD_TITLE: 4,4'-Methylene bis(o-chloroaniline); 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 M142

CH$NAME: 4,4'-Methylene bis(o-chloroaniline)
CH$NAME: Methylenebis(chloroaniline)
CH$NAME: 4,4'-Methylene-bis-(2-chloroaniline)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₂Cl₂N₂
CH$EXACT_MASS: 266.03775
CH$SMILES: Nc(c2)c(Cl)cc(c2)Cc(c1)cc(Cl)c(N)c1
CH$IUPAC: InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2
CH$LINK: CAS 101-14-4
CH$LINK: KEGG C10999
CH$LINK: NIKKAJI J3.595E
CH$LINK: PUBCHEM SID:13182
CH$LINK: INCHIKEY IBOFVQJTBBUKMU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5020865

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 267
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0090000000-3959973ffab32b14d7eb
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  64.900 39604.0 2
  71.000 79208.0 3
  72.300 59406.0 2
  85.400 24752.5 1
  85.900 19802.0 1
  97.100 69307.0 3
  104.000 39604.0 2
  106.300 19802.0 1
  110.800 29703.0 1
  121.100 99010.0 4
  123.200 74257.5 3
  124.000 29703.0 1
  127.100 14851.5 1
  129.200 44554.5 2
  130.300 292079.5 12
  136.600 19802.0 1
  137.400 44554.5 2
  140.000 366337.0 15
  156.200 400990.5 16
  168.000 19802.0 1
  170.900 9901.0 1
  179.100 29703.0 1
  185.400 74257.5 3
  195.100 99010.0 4
  196.100 19802.0 1
  207.400 44554.5 2
  231.100 1945546.5 79
  250.400 74257.5 3
  267.300 24643589.0 999
//