MassBank Record: JP001613



 1-METHYL-2,4-DINITROBENZENE; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP001613
RECORD_TITLE: 1-METHYL-2,4-DINITROBENZENE; 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$NAME: 1-METHYL-2,4-DINITROBENZENE CH$NAME: 2,4-DINITROTOLUENE CH$COMPOUND_CLASS: N/A CH$FORMULA: C7H6N2O4 CH$EXACT_MASS: 182.03276 CH$SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(C)c1 CH$IUPAC: InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3 CH$LINK: CAS 121-14-2
AC$INSTRUMENT: VARIAN MAT-44 AC$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$SPLASH: splash10-0j4r-9200000000-e01f15265175513e4134 PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 40 11.2 112 41 5.2 52 42 1.5 15 43 6.8 68 44 17.3 173 46 5.8 58 49 2.1 21 50 25.4 254 51 48.7 487 52 37.2 372 53 10 100 54 2 20 55 2.5 25 61 6.4 64 62 23.4 234 63 99.99 999 64 32.9 329 65 10.4 104 66 7.4 74 67 1.4 14 68 1.3 13 69 2.3 23 73 1.1 11 74 6.1 61 75 6.4 64 76 4.9 49 77 21.4 214 78 26.7 267 79 9.7 97 80 5.4 54 81 1.1 11 85 1.4 14 86 3.4 34 87 3.3 33 88 2.5 25 89 91 910 90 35.3 353 91 10.6 106 92 3.5 35 94 1.2 12 105 4.4 44 106 5.6 56 107 5.5 55 108 2.3 23 118 9.7 97 119 24.7 247 120 2.4 24 148 2.3 23 149 1.5 15 164 1.5 15 165 77.9 779 166 7.3 73 182 8.9 89 183 0.87 9 //