MassBank Record: KO003713

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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)

ACCESSION: KO003713
RECORD_TITLE: 1,3-Phenylenediamine; LC-ESI-QQ; MS2; CE:40 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 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$LINK: COMPTOX DTXSID4021137
CH$LINK: INCHIKEY WZCQRUWWHSTZEM-UHFFFAOYSA-N
CH$LINK: KEGG C02454
CH$LINK: PUBCHEM SID:5474

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.
  39.0 54455.5 40.0
  41.1 24752.5 18.0
  42.3 29703.0 22.0
  65.1 1376240.0 999.0
  65.8 69307.0 50.0
  79.6 59406.0 43.0
  91.9 158416.0 115.0
  93.1 99010.0 72.0
  106.6 14851.5 11.0
  108.2 49505.0 36.0
//