MassBank Record: EQ312055



 4,6-dinitro-o-cresol; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ312055
RECORD_TITLE: 4,6-dinitro-o-cresol; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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: splash10-0pcc-0900000000-c12c778dd8ee209bf1e9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.0242 C5H3- 1 63.024 2.16 64.0193 C4H2N- 1 64.0193 0.11 65.0033 C4HO- 1 65.0033 0.95 65.0146 C3HN2- 1 65.0145 1.36 65.0397 C5H5- 1 65.0397 0.1 65.9985 C3NO- 1 65.9985 -0.72 66.0349 C4H4N- 1 66.0349 -0.19 67.019 C4H3O- 1 67.0189 0.17 68.9983 C3HO2- 1 68.9982 0.97 76.0195 C5H2N- 1 76.0193 2.86 78.035 C5H4N- 1 78.0349 1.25 80.0268 C5H4O- 1 80.0268 0.96 81.0347 C5H5O- 1 81.0346 1.13 88.0192 C6H2N- 1 88.0193 -0.94 93.0346 C6H5O- 1 93.0346 0.56 108.0217 C6H4O2- 1 108.0217 0.11 109.0296 C6H5O2- 1 109.0295 0.61 110.0249 C5H4NO2- 1 110.0248 1.07 120.0218 C7H4O2- 1 120.0217 0.77 121.0296 C7H5O2- 1 121.0295 0.72 122.0249 C6H4NO2- 1 122.0248 0.8 123.0327 C6H5NO2- 1 123.0326 0.92 134.0248 C7H4NO2- 1 134.0248 0.66 136.0167 C7H4O3- 1 136.0166 1.08 137.0244 C7H5O3- 1 137.0244 0.09 138.0197 C6H4NO3- 1 138.0197 0.02 139.0275 C6H5NO3- 1 139.0275 0.13 150.0197 C7H4NO3- 1 150.0197 -0.11 151.0275 C7H5NO3- 1 151.0275 -0.14 166.0145 C7H4NO4- 1 166.0146 -0.61 167.0224 C7H5NO4- 1 167.0224 0.14 180.0177 C7H4N2O4- 1 180.0177 0.25 197.0204 C7H5N2O5- 1 197.0204 -0.08 212.0078 C7H4N2O6- 1 212.0075 1.3 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 63.0242 56769.3 4 64.0193 481302.3 39 65.0033 119098.6 9 65.0146 98749.9 8 65.0397 1274967.1 104 65.9985 242867.3 19 66.0349 190525 15 67.019 379077.9 31 68.9983 149794.5 12 76.0195 38077.2 3 78.035 35711 2 80.0268 136343.1 11 81.0347 177665.4 14 88.0192 202321.2 16 93.0346 883813.6 72 108.0217 228130.9 18 109.0296 12134298.4 999 110.0249 410527.9 33 120.0218 112516.6 9 121.0296 787178.9 64 122.0249 1313266.6 108 123.0327 5778013.5 475 134.0248 281796.1 23 136.0167 76336.7 6 137.0244 6941330.5 571 138.0197 1352797.5 111 139.0275 306033.2 25 140.0354 9805552.34 807 150.0197 4566156.3 375 151.0275 1575726.4 129 166.0145 723293.7 59 167.0224 1375005.6 113 180.0177 7260626.3 597 197.0204 1602174.2 131 212.0078 143008.4 11 //