MassBank Record: EQ312052



 4,6-dinitro-o-cresol; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ312052
RECORD_TITLE: 4,6-dinitro-o-cresol; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3120

CH$NAME: 4,6-dinitro-o-cresol CH$NAME: DNOC CH$NAME: 2-methyl-4,6-dinitro-phenol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H6N2O5 CH$EXACT_MASS: 198.02767 CH$SMILES: [O-][N+](=O)c1cc([N+]([O-])=O)cc(c1O)C CH$IUPAC: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 CH$LINK: CAS 534-52-1 CH$LINK: PUBCHEM CID:10800 CH$LINK: INCHIKEY ZXVONLUNISGICL-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 10343
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 197.0207 MS$FOCUSED_ION: PRECURSOR_M/Z 197.0204 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0002-0900000000-61c9d3b85508be303dde PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 64.0194 C4H2N- 1 64.0193 1.36 65.0397 C5H5- 1 65.0397 0.87 93.0345 C6H5O- 1 93.0346 -0.63 109.0296 C6H5O2- 1 109.0295 0.71 123.0327 C6H5NO2- 1 123.0326 1.24 137.0244 C7H5O3- 1 137.0244 0.02 138.0196 C6H4NO3- 1 138.0197 -0.63 150.0197 C7H4NO3- 1 150.0197 0.02 151.0275 C7H5NO3- 1 151.0275 -0.14 166.0144 C7H4NO4- 1 166.0146 -1.39 167.0224 C7H5NO4- 1 167.0224 -0.16 180.0177 C7H4N2O4- 1 180.0177 0.25 197.0206 C7H5N2O5- 1 197.0204 0.84 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 64.0194 165967.7 2 65.0397 173637.1 2 93.0345 210966.1 2 109.0296 1620558.4 20 123.0327 413233.7 5 137.0244 6591489.7 83 138.0196 249411.5 3 150.0197 364365 4 151.0275 721835.8 9 166.0144 192854.1 2 167.0224 6434524.3 81 180.0177 5413243.6 68 197.0206 79219807.2 999 //