ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011223
RECORD_TITLE: 4-NITROBENZOIC ACID; 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$NAME: 4-NITROBENZOIC ACID
CH$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$INSTRUMENT: SHIMADZU QP-1000EX
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-014i-9800000000-901ae768cc414b30c990
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  39 22.6 226
  40 1.3 13
  44 1.6 16
  45 1.8 18
  50 1.3 13
  51 11.7 117
  53 6 60
  63 1.1 11
  64 1.8 18
  65 99.99 999
  66 5.6 56
  75 11.5 115
  76 6.7 67
  77 1.3 13
  81 10.6 106
  92 3.2 32
  93 7.4 74
  103 6.3 63
  104 5.5 55
  109 14 140
  110 1 10
  120 2 20
  121 42.8 428
  122 3.5 35
  137 12.5 125
  150 2.6 26
  151 4.2 42
  167 88.2 882
  168 7.2 72
  169 1 10
//