MassBank Record: JP000976



 4,6-DINITRO-ORTHO-CRESOL; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP000976
RECORD_TITLE: 4,6-DINITRO-ORTHO-CRESOL; 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$NAME: 4,6-DINITRO-ORTHO-CRESOL CH$COMPOUND_CLASS: N/A CH$FORMULA: C7H6N2O5 CH$EXACT_MASS: 198.02767 CH$SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c(C)1 CH$IUPAC: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 CH$LINK: CAS 534-52-1
AC$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: splash10-0f6t-9600000000-f2c55979371950d98009 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 43 5.2 52 46 3.8 38 50 24.2 242 51 5.23 52 52 24.2 242 53 41.9 419 54 3.2 32 55 0.41 4 61 2.9 29 62 7.9 79 63 11.4 114 64 0.71 7 65 18.1 181 66 13.9 139 67 21.3 213 68 0.39 4 69 5.3 53 74 10.9 109 75 8.2 82 76 1.04 10 77 24.7 247 78 10.2 102 79 6.5 65 80 0.27 3 93 17.2 172 94 4 40 104 4 40 105 4.45 45 106 22.2 222 107 8.7 87 121 41.5 415 122 0.39 4 134 2.9 29 152 5.3 53 168 12.8 128 182 0.22 2 198 99.99 999 199 8.5 85 //