ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005719
RECORD_TITLE: 4-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$NAME: 4-NITROANISOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₇NO₃
CH$EXACT_MASS: 153.04259
CH$SMILES: COc(c1)ccc(c1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
CH$LINK: CAS 100-17-4
CH$LINK: INCHIKEY BNUHAJGCKIQFGE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9059208

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$SPLASH: splash10-0uk9-9500000000-6b25b134776afb7969fc
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  15 2.51 25
  16 1.13 11
  17 4.71 47
  18 21.27 213
  37 2.07 21
  38 7.67 77
  39 3.8 38
  40 0.79 8
  41 6.69 67
  42 0.68 7
  43 4.55 46
  44 1.39 14
  46 2.39 24
  49 0.79 8
  50 12.43 124
  51 7.64 76
  52 5.1 51
  53 3.57 36
  54 1.59 16
  55 0.96 10
  56 0.35 4
  57 0.82 8
  58 1.49 15
  61 2.27 23
  62 6.03 60
  63 24 240
  64 27.09 271
  65 4.17 42
  66 1.23 12
  67 1.1 11
  68 0.35 4
  69 3.86 39
  70 0.31 3
  71 0.48 5
  73 1.07 11
  74 5.94 59
  75 5.05 51
  76 6.02 60
  77 46.07 461
  78 4.55 46
  79 2.6 26
  80 5.79 58
  81 0.72 7
  82 0.61 6
  91 0.68 7
  92 50.61 506
  93 3.46 35
  94 0.44 4
  95 16.36 164
  96 1.21 12
  97 0.46 5
  106 0.95 10
  107 10.94 109
  108 10.28 103
  109 0.9 9
  119 0.92 9
  122 0.82 8
  123 60.72 607
  124 4.94 49
  125 0.55 6
  137 7.01 70
  138 0.6 6
  153 99.99 999
  154 8.51 85
  155 1.02 10
//