ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006264
RECORD_TITLE: 3-NITROANISOL; 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$NAME: 3-NITROANISOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H7NO3
CH$EXACT_MASS: 153.04259
CH$SMILES: COc(c1)cc(cc1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C7H7NO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3
CH$LINK: CAS 555-03-3
CH$LINK: INCHIKEY WGYFINWERLNPHR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3060295
AC$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: splash10-0udl-9500000000-d3180d15d0d07e0b4c67
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  15 0.5 5
  37 1.27 13
  38 5.41 54
  39 2.68 27
  41 1.87 19
  46 1.21 12
  50 10.3 103
  51 4.8 48
  52 3.05 31
  53 2.57 26
  61 1.92 19
  62 6.6 66
  63 26.6 266
  64 25.06 251
  65 3.7 37
  66 1.03 10
  67 0.65 7
  73 1.07 11
  74 5.61 56
  75 5.12 51
  76 7.54 75
  77 54.99 550
  78 5 50
  79 3.31 33
  80 2.3 23
  92 60.1 601
  93 4.9 49
  94 0.56 6
  95 17.28 173
  96 1.17 12
  106 0.92 9
  107 42 420
  108 4.54 45
  123 2.28 23
  137 1.13 11
  153 99.99 999
  154 8.3 83
  155 0.93 9
//
