MassBank Record: EQ312056



 4,6-dinitro-o-cresol; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ312056
RECORD_TITLE: 4,6-dinitro-o-cresol; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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: splash10-0596-1900000000-c8fecf80ac95345c090d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.0115 C4HN- 1 63.0114 0.36 63.0241 C5H3- 1 63.024 0.89 64.0193 C4H2N- 1 64.0193 -0.04 65.0033 C4HO- 1 65.0033 0.03 65.0145 C3HN2- 1 65.0145 -0.18 65.0397 C5H5- 1 65.0397 0.25 65.9985 C3NO- 1 65.9985 -0.11 66.035 C4H4N- 1 66.0349 0.87 67.0189 C4H3O- 1 67.0189 -0.42 68.9982 C3HO2- 1 68.9982 -0.33 76.0193 C5H2N- 1 76.0193 0.1 78.035 C5H4N- 1 78.0349 0.86 80.0267 C5H4O- 1 80.0268 -0.54 81.0346 C5H5O- 1 81.0346 -0.1 88.0192 C6H2N- 1 88.0193 -0.48 93.0346 C6H5O- 1 93.0346 0.23 95.0139 C5H3O2- 1 95.0139 0.92 108.0217 C6H4O2- 1 108.0217 0.67 109.0296 C6H5O2- 1 109.0295 0.8 110.0248 C5H4NO2- 1 110.0248 0.44 120.0216 C7H4O2- 1 120.0217 -0.57 121.0296 C7H5O2- 1 121.0295 0.64 122.0249 C6H4NO2- 1 122.0248 0.8 123.0327 C6H5NO2- 1 123.0326 0.84 134.0247 C7H4NO2- 1 134.0248 -0.46 136.0166 C7H4O3- 1 136.0166 -0.02 137.0244 C7H5O3- 1 137.0244 0.02 138.0197 C6H4NO3- 1 138.0197 0.1 139.0274 C6H5NO3- 1 139.0275 -0.52 150.0197 C7H4NO3- 1 150.0197 -0.04 151.0275 C7H5NO3- 1 151.0275 0.12 166.0146 C7H4NO4- 1 166.0146 0.17 167.0223 C7H5NO4- 1 167.0224 -0.64 180.0177 C7H4N2O4- 1 180.0177 0.47 197.0204 C7H5N2O5- 1 197.0204 0.23 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 63.0115 28340 2 63.0241 139201.1 13 64.0193 380897.1 37 65.0033 118170.3 11 65.0145 135568 13 65.0397 900598.7 88 65.9985 394279.9 38 66.035 127698.6 12 67.0189 472496.4 46 68.9982 286165.7 28 76.0193 39671 3 78.035 38013.9 3 80.0267 57780.5 5 81.0346 222248.3 21 88.0192 102503.9 10 93.0346 733349 71 95.0139 29278.3 2 108.0217 347394.8 34 109.0296 9217792.7 904 110.0248 372016.1 36 120.0216 33318.2 3 121.0296 409146 40 122.0249 1631416.7 160 123.0327 4726314.2 463 134.0247 320696.3 31 136.0166 46187.8 4 137.0244 2151697.1 211 138.0197 1114511.7 109 139.0274 215160.5 21 140.0354 10181856.79 999 150.0197 2289381 224 151.0275 417414.3 40 166.0146 329400.9 32 167.0223 187500 18 180.0177 1883253.4 184 197.0204 200995.5 19 //