ACCESSION: MSBNK-Keio_Univ-KO003551
RECORD_TITLE: 4,4'-Methylene bis(o-chloroaniline); LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0fr5-0900000000-32529bd5ddde8c7b75de
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  64.700 34653.5 21
  77.200 440594.5 264
  77.800 84158.5 50
  78.900 44554.5 27
  80.300 34653.5 21
  89.200 24752.5 15
  92.200 99010.0 59
  101.800 24752.5 15
  104.100 1158417.0 694
  105.100 44554.5 27
  112.900 54455.5 33
  114.900 113861.5 68
  116.400 19802.0 12
  117.500 14851.5 9
  127.200 64356.5 39
  128.200 34653.5 21
  140.200 1198021.0 717
  141.100 108911.0 65
  141.500 49505.0 30
  143.000 44554.5 27
  151.200 435644.0 261
  152.300 123762.5 74
  153.200 89109.0 53
  154.100 84158.5 50
  164.200 39604.0 24
  167.200 410891.5 246
  168.300 425743.0 255
  169.300 113861.5 68
  177.300 64356.5 39
  178.000 321782.5 193
  179.300 138614.0 83
  180.200 445545.0 267
  180.900 64356.5 39
  193.000 49505.0 30
  193.200 44554.5 27
  194.200 128713.0 77
  195.300 1668318.5 999
  195.900 49505.0 30
  214.200 94059.5 56
  216.500 34653.5 21
  229.100 59406.0 36
  231.300 59406.0 36
//