MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003271

N-METHYL-2,4-DINITROBENZENAMINE; CI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003271
RECORD_TITLE: N-METHYL-2,4-DINITROBENZENAMINE; CI-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

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CH$NAME: N-METHYL-2,4-DINITROBENZENAMINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₇N₃O₄
CH$EXACT_MASS: 197.04366
CH$SMILES: CNc(c1)c([N+1]([O-1])=O)cc(c1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C7H7N3O4/c1-8-6-3-2-5(9(11)12)4-7(6)10(13)14/h2-4,8H,1H3
CH$LINK: CAS 2044-88-4
CH$LINK: INCHIKEY IQEJEZOCXWJNKR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80942616

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AC$INSTRUMENT: VARIAN MAT-44
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

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PK$SPLASH: splash10-001i-0900000000-f6f16c38b4be4b482e84
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  107 5.08 51
  112 1.69 17
  113 1.69 17
  123 3.38 34
  127 3.38 34
  128 6.77 68
  129 15.25 153
  130 99.99 999
  131 52.54 525
  132 6.77 68
  168 3.38 34
  169 1.69 17
  197 1.69 17
  198 32.2 322
  199 16.94 169
//