ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000013
RECORD_TITLE: 3-NITROPHENOL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: 3-NITROPHENOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₅NO₃
CH$EXACT_MASS: 139.02694
CH$SMILES: Oc(c1)cc(cc1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H
CH$LINK: COMPTOX DTXSID2025765
CH$LINK: INCHIKEY RTZZCYNQPHTPPL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:11137

AC$INSTRUMENT: VARIAN MAT-44
AC$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$SPLASH: splash10-00ku-9200000000-e23f03dc5d92ae7f8a32
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  51 4.74 47
  52 2.7 27
  53 19.37 194
  54 3.29 33
  55 13.99 140
  56 5.27 53
  57 15.31 153
  60 6.26 63
  61 5.51 55
  62 9.49 95
  63 18.14 181
  64 20.78 208
  65 71.11 711
  66 7.93 79
  67 5.2 52
  68 5.62 56
  69 16.73 167
  70 5.53 55
  71 7.75 78
  73 6.34 63
  74 3.44 34
  75 2.28 23
  80 5.55 56
  81 33.32 333
  82 5.51 55
  83 7.86 79
  84 3.55 36
  85 4.32 43
  92 16.6 166
  93 55.9 559
  94 6.21 62
  95 4.67 47
  96 3.27 33
  97 6.61 66
  98 3.99 40
  99 3.97 40
  109 6.74 67
  110 2.04 20
  111 3.14 31
  123 2.83 28
  129 2.3 23
  138 10.06 101
  139 99.99 999
  140 7.86 79
//