MassBank Record: EQ312054



 4,6-dinitro-o-cresol; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ312054
RECORD_TITLE: 4,6-dinitro-o-cresol; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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: splash10-053j-0900000000-1b84e7786ed34ef9d78b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.0115 C4HN- 1 63.0114 0.04 64.0193 C4H2N- 1 64.0193 -0.04 65.0146 C3HN2- 1 65.0145 1.36 65.0397 C5H5- 1 65.0397 -0.21 65.9985 C3NO- 1 65.9985 -0.11 66.035 C4H4N- 1 66.0349 0.56 67.0189 C4H3O- 1 67.0189 -0.27 68.9982 C3HO2- 1 68.9982 0.1 76.0194 C5H2N- 1 76.0193 1.54 78.035 C5H4N- 1 78.0349 0.73 80.0267 C5H4O- 1 80.0268 -0.92 81.0346 C5H5O- 1 81.0346 0.64 88.0193 C6H2N- 1 88.0193 0.65 93.0346 C6H5O- 1 93.0346 0.45 95.0139 C5H3O2- 1 95.0139 0.29 108.0217 C6H4O2- 1 108.0217 -0.07 109.0296 C6H5O2- 1 109.0295 0.52 110.0247 C5H4NO2- 1 110.0248 -0.38 120.0215 C7H4O2- 1 120.0217 -1.82 121.0296 C7H5O2- 1 121.0295 0.8 122.0247 C6H4NO2- 1 122.0248 -0.18 123.0327 C6H5NO2- 1 123.0326 0.67 134.025 C7H4NO2- 1 134.0248 1.93 137.0244 C7H5O3- 1 137.0244 -0.13 138.0196 C6H4NO3- 1 138.0197 -0.26 139.0276 C6H5NO3- 1 139.0275 0.71 150.0196 C7H4NO3- 1 150.0197 -0.31 151.0274 C7H5NO3- 1 151.0275 -0.28 166.0145 C7H4NO4- 1 166.0146 -0.79 167.0224 C7H5NO4- 1 167.0224 -0.28 180.0177 C7H4N2O4- 1 180.0177 0.03 197.0204 C7H5N2O5- 1 197.0204 -0.23 212.0074 C7H4N2O6- 1 212.0075 -0.59 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 63.0115 33022 2 64.0193 487560.7 34 65.0146 134771.3 9 65.0397 823652.4 58 65.9985 198588.2 14 66.035 119995.6 8 67.0189 66373.9 4 68.9982 116872 8 76.0194 28898.2 2 78.035 49320 3 80.0267 26688.3 1 81.0346 162654.4 11 88.0193 189553.3 13 93.0346 830756.7 59 95.0139 42782.2 3 108.0217 36344.3 2 109.0296 10218213.8 729 110.0247 413068.3 29 120.0215 36916.2 2 121.0296 849548.6 60 122.0247 663423.5 47 123.0327 3333440.2 237 134.025 146039.2 10 137.0244 13431298.5 958 138.0196 1465595.4 104 139.0276 177708 12 140.0353 4137593.095 295 150.0196 3863957.3 275 151.0274 2648307.2 188 166.0145 839740 59 167.0224 4561106.7 325 180.0177 14000147.1 999 197.0204 10438964.1 744 212.0074 150038.6 10 //