MassBank Record: KO003713



 1,3-Phenylenediamine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO003713
RECORD_TITLE: 1,3-Phenylenediamine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (2007.07.07, 2011.05.10)
AUTHORS: Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P035

CH$NAME: 1,3-Phenylenediamine CH$NAME: 1,3-Benzenediamine CH$NAME: Benzenediamine CH$NAME: Phenylenediamine CH$NAME: m-Diaminobenzene CH$NAME: Diaminobenzene CH$NAME: m-Phenylenediamine CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C6H8N2 CH$EXACT_MASS: 108.06875 CH$SMILES: Nc(c1)cc(N)cc1 CH$IUPAC: InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2 CH$LINK: CAS 25265-76-3 108-45-2 CH$LINK: CHEBI 8092 CH$LINK: KEGG C02454 CH$LINK: PUBCHEM SID:5474 CH$LINK: INCHIKEY WZCQRUWWHSTZEM-UHFFFAOYSA-N
AC$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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 109 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-9000000000-414e4a371de5a02badb8 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 39.000 54455.5 40 41.100 24752.5 18 42.300 29703.0 22 65.100 1376239.0 999 65.800 69307.0 50 79.600 59406.0 43 91.900 158416.0 115 93.100 99010.0 72 106.600 14851.5 11 108.200 49505.0 36 //