ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008171
RECORD_TITLE: 3-NITROTOLUENE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: NARA WOMEN'S UNIVERSITY
LICENSE: CC BY-NC-SA

CH$NAME: 3-NITROTOLUENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₇NO₂
CH$EXACT_MASS: 137.04768
CH$SMILES: Cc(c1)cc(cc1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3
CH$LINK: CAS 99-08-1
CH$LINK: COMPTOX DTXSID5021831
CH$LINK: INCHIKEY QZYHIOPPLUPUJF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:7422

AC$INSTRUMENT: HITACHI M-80
AC$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$SPLASH: splash10-000f-9400000000-20f29a7078360cd9fa11
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  30 3.43 34
  38 1.02 10
  39 7.61 76
  41 1.99 20
  46 1.28 13
  50 1.88 19
  51 3.37 34
  52 1.13 11
  53 0.99 10
  62 1.89 19
  63 6.36 64
  64 1.65 17
  65 30.76 308
  66 1.6 16
  77 6.22 62
  78 1.42 14
  79 8.6 86
  89 6.07 61
  90 3.55 36
  91 99.99 999
  92 8.07 81
  107 8.68 87
  121 1.18 12
  137 86.54 865
  138 7.66 77
  139 0.61 6
//