MassBank Record: KO003711



 1,3-Phenylenediamine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO003711
RECORD_TITLE: 1,3-Phenylenediamine; LC-ESI-QQ; MS2; CE:20 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 109 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-052f-9700000000-77d7509c5ea9fa16bb0e PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 41.000 148515.0 32 55.900 89109.0 19 60.100 391089.5 84 64.900 287129.0 62 71.100 24752.5 5 73.600 29703.0 6 80.200 39604.0 8 81.900 89109.0 19 92.100 4658420.5 999 93.200 99010.0 21 107.900 207921.0 45 109.100 4400994.5 944 110.300 99010.0 21 //