MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003271
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
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$LINK: COMPTOX
DTXSID80942616
AC$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$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE
PK$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
//