ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009414
RECORD_TITLE: ORTHO-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$NAME: ORTHO-NITROBENZOIC ACID
CH$NAME: 2-NITROBENZOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₅NO₄
CH$EXACT_MASS: 167.02186
CH$SMILES: OC(=O)c(c1)c(ccc1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)
CH$LINK: INCHIKEY SLAMLWHELXOEJZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5025738

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$SPLASH: splash10-0gb9-9300000000-8009789f258d0668959b
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  26 1.17 12
  27 3.64 36
  28 1.56 16
  29 1.22 12
  30 40.17 402
  37 3.05 31
  38 5.19 52
  39 35.03 350
  40 1.32 13
  45 7.57 76
  46 7.62 76
  49 1.82 18
  50 25.73 257
  51 17.58 176
  52 2.41 24
  53 6.53 65
  55 1.04 10
  61 1.21 12
  62 2.07 21
  63 9.39 94
  64 4.87 49
  65 99.99 999
  66 5.84 58
  73 1.55 16
  74 11.66 117
  75 8.39 84
  76 14.53 145
  77 16.26 163
  78 3.2 32
  79 7.48 75
  81 6.56 66
  92 5.68 57
  93 24.51 245
  94 2.19 22
  104 1.89 19
  106 1.12 11
  107 2.05 21
  109 6.71 67
  121 16.62 166
  122 1.58 16
  123 12.82 128
  124 1.47 15
  134 4.11 41
  137 1.43 14
  150 55.48 555
  151 24.23 242
  152 2.68 27
  167 8.26 83
  168 26.68 267
  169 2.34 23
//