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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009419

PARA-NITROBENZOIC ACID; EI-B; MS

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

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009419
RECORD_TITLE: PARA-NITROBENZOIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: PARA-NITROBENZOIC ACID
CH$NAME: 4-NITROBENZOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H5NO4
CH$EXACT_MASS: 167.02186
CH$SMILES: OC(=O)c(c1)ccc(c1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)
CH$LINK: INCHIKEY OTLNPYWUJOZPPA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3020966

AC$INSTRUMENT: HITACHI M-80A
AC$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$SPLASH: splash10-014i-9500000000-d5292213a48657e97909
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  26 1 10
  27 3.91 39
  29 1.26 13
  30 40.37 404
  37 2.98 30
  38 5.11 51
  39 22.64 226
  45 7.83 78
  46 6.13 61
  49 1.56 16
  50 26.05 261
  51 18.07 181
  52 1.54 15
  53 6.46 65
  61 1.38 14
  62 2.5 25
  63 6.29 63
  64 3.79 38
  65 99.99 999
  66 5.72 57
  73 2.06 21
  74 14.48 145
  75 18.17 182
  76 17.95 180
  77 2.79 28
  81 12.61 126
  92 5.14 51
  93 5.3 53
  103 5.53 55
  104 7.28 73
  105 1.63 16
  109 16.28 163
  110 1.14 11
  120 1.6 16
  121 24.2 242
  122 2.54 25
  135 1.45 15
  137 14.56 146
  138 1.46 15
  150 10.64 106
  151 16.22 162
  152 1.88 19
  167 77.09 771
  168 14.55 146
  169 1.55 16
//

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