MassBank Record: MSBNK-Keio_Univ-KO003548
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
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136.600 19802.0 1
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168.000 19802.0 1
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185.400 74257.5 3
195.100 99010.0 4
196.100 19802.0 1
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231.100 1945546.5 79
250.400 74257.5 3
267.300 24643589.0 999
//