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MassBank Record: KO003549

4,4'-Methylene bis(o-chloroaniline); LC-ESI-QQ; MS2; CE:30 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO003549
RECORD_TITLE: 4,4'-Methylene bis(o-chloroaniline); LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-00lr-0590000000-9ea68050a05703c044e6
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  38.900 24752.5 3
  56.900 44554.5 6
  70.900 84158.5 11
  71.400 19802.0 3
  77.100 34653.5 4
  91.700 39604.0 5
  92.900 24752.5 3
  97.100 49505.0 6
  104.000 1153466.5 147
  108.900 14851.5 2
  111.100 34653.5 4
  121.000 49505.0 6
  123.200 34653.5 4
  123.800 54455.5 7
  127.000 19802.0 3
  127.900 89109.0 11
  130.000 128713.0 16
  133.000 14851.5 2
  140.200 2663369.0 339
  141.500 29703.0 4
  143.300 29703.0 4
  151.400 39604.0 5
  152.900 44554.5 6
  154.100 69307.0 9
  156.100 212871.5 27
  158.200 34653.5 4
  168.000 539604.5 69
  169.100 59406.0 8
  178.300 207921.0 26
  179.200 103960.5 13
  180.400 311881.5 40
  189.900 24752.5 3
  192.100 59406.0 8
  193.500 34653.5 4
  195.300 1717823.5 219
  196.200 1084159.5 138
  214.200 480198.5 61
  215.300 79208.0 10
  216.100 103960.5 13
  231.200 7841592.0 999
  267.400 5836639.5 744
//

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