ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001611
RECORD_TITLE: 1,3-DINITROBENZENE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: 1,3-DINITROBENZENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₄N₂O₄
CH$EXACT_MASS: 168.01711
CH$SMILES: [O-1][N+1](=O)c(c1)cc(cc1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H
CH$LINK: CAS 99-65-0
CH$LINK: INCHIKEY WDCYWAQPCXBPJA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9024065

AC$INSTRUMENT: VARIAN MAT-44
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0fb9-9100000000-ce6bfeb5ef2ced4681a2
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  40 1.26 13
  44 4.74 47
  46 6.05 61
  49 4.84 48
  50 99.99 999
  51 14.87 149
  52 5.04 50
  53 2.52 25
  54 1.36 14
  55 1.66 17
  61 3.17 32
  62 5.04 50
  63 20.32 203
  64 23.75 238
  65 1.76 18
  73 3.53 35
  74 21.78 218
  75 59.7 597
  76 57.63 576
  77 5.39 54
  92 20.32 203
  93 1.56 16
  122 13.16 132
  152 1.15 12
  168 28.24 282
  169 2.37 24
//