ACCESSION: MSBNK-Keio_Univ-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$LINK: KEGG C02454
CH$LINK: PUBCHEM SID:5474
CH$LINK: INCHIKEY WZCQRUWWHSTZEM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4021137

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
//