ACCESSION: MSBNK-EPA-ENTACT_AGILENT001596
RECORD_TITLE: 1,3-Benzenediamine; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 1,3-Benzenediamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₈N₂
CH$EXACT_MASS: 108.06874827
CH$SMILES: NC1=CC(N)=CC=C1
CH$IUPAC: InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2
CH$LINK: CAS 108-45-2
CH$LINK: INCHIKEY WZCQRUWWHSTZEM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:7935

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 109.0760247217
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-014r-9000000000-6244159407a9ec3d4747
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  39.022927 86.55184 864
  40.018175 1.471274 14
  41.026001 1.606427 16
  41.038577 1.618258 16
  42.033826 7.135786 71
  51.022927 2.653264 26
  52.018175 2.352155 23
  53.038577 4.078378 40
  54.033826 2.946248 29
  55.054227 1.189281 11
  63.022927 2.273675 22
  64.030752 1.000882 9
  65.026001 1.282432 12
  65.038577 100.000001 999
  66.033826 8.254799 82
  66.046402 12.09581 120
  67.041651 5.351484 53
  69.044725 1.52794 15
  78.033826 1.109891 11
  80.049476 17.320896 173
  81.057301 3.863233 38
  92.049476 9.488669 94
  93.057301 11.933668 119
  107.060375 3.070269 30
  108.0682 3.779006 37
//