ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004213
RECORD_TITLE: 3-NITROBENZOIC ACID METHYL ESTER; 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$NAME: 3-NITROBENZOIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H7NO4
CH$EXACT_MASS: 181.03751
CH$SMILES: COC(=O)c(c1)cc(cc1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C8H7NO4/c1-13-8(10)6-3-2-4-7(5-6)9(11)12/h2-5H,1H3
CH$LINK: CAS 618-95-1
CH$LINK: INCHIKEY AXLYJLKKPUICKV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5060691
AC$INSTRUMENT: JEOL JMS-01-SG
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: splash10-0udi-4900000000-c97f8bef075f3b9301a7
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  49 1.7 17
  50 29.5 295
  51 4.5 45
  53 0.17 2
  62 1.7 17
  63 6 60
  64 8.3 83
  65 0.91 9
  66 1.7 17
  75 22.9 229
  76 37.2 372
  77 1.06 11
  79 2.5 25
  90 1.4 14
  91 3.4 34
  92 2.83 28
  93 5.7 57
  103 8.3 83
  104 38.3 383
  105 0.42 4
  107 3.1 31
  119 10.3 103
  120 22.9 229
  121 0.4 4
  122 2.5 25
  134 2.5 25
  135 11.1 111
  136 0.83 8
  140 2 20
  150 99.99 999
  151 30 300
  152 0.2 2
  164 4.5 45
  165 2 20
  180 2.2 22
  181 1.86 19
  182 2 20
//
