ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002918
RECORD_TITLE: 1,3-DINITRO BENZEN; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: 1,3-DINITRO BENZEN
CH$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$LINK: INCHIKEY WDCYWAQPCXBPJA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9024065

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-00pi-9200000000-c1a87d65c320c33184e3
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  29 2.85 29
  30 97.61 976
  37 5.58 56
  38 9.98 100
  39 10.17 102
  46 2.38 24
  50 70.12 701
  51 10.46 105
  52 3.81 38
  61 2.47 25
  62 5.3 53
  63 18.38 184
  64 21.8 218
  65 3.38 34
  73 4 40
  74 23.9 239
  75 82.05 821
  76 72.95 730
  77 7.14 71
  92 45.29 453
  93 3.29 33
  122 36.83 368
  123 2.78 28
  138 2.69 27
  152 4.31 43
  168 99.99 999
  169 8.01 80
//