ACCESSION: MSBNK-Keio_Univ-KO003711
RECORD_TITLE: 1,3-Phenylenediamine; 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 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 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
//