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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010811

3-NITROANILINE; EI-B; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010811
RECORD_TITLE: 3-NITROANILINE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: FUJISE Y, HAMAMATSU UNIV. SCHOOL OF MEDICINE
LICENSE: CC BY-NC-SA

CH$NAME: 3-NITROANILINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H6N2O2
CH$EXACT_MASS: 138.04293
CH$SMILES: Nc(c1)cc(cc1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2
CH$LINK: INCHIKEY XJCVRTZCHMZPBD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6025725

AC$INSTRUMENT: JEOL JMS-D-3000
AC$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$SPLASH: splash10-014u-9300000000-ac1a367b8b61543933d6
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  42 6.75 68
  43 2.22 22
  44 1.62 16
  50 2.63 26
  51 3.03 30
  52 8.71 87
  53 4.15 42
  54 2.22 22
  61 1.93 19
  62 3.86 39
  63 9.88 99
  64 8.5 85
  65 91.16 912
  66 11.42 114
  74 1.21 12
  75 1.04 10
  78 1.41 14
  79 1.35 14
  80 10.28 103
  81 1.02 10
  90 1.45 15
  91 4.91 49
  92 99.99 999
  93 7.92 79
  108 7.91 79
  122 2.03 20
  138 88.47 885
  139 7.04 70
//

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