MassBank Record: EQ312053



 4,6-dinitro-o-cresol; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ312053
RECORD_TITLE: 4,6-dinitro-o-cresol; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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: splash10-000b-0900000000-a0fb397cc5552abca038 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.0241 C5H3- 1 63.024 0.89 64.0193 C4H2N- 1 64.0193 0.58 65.0146 C3HN2- 1 65.0145 0.9 65.0397 C5H5- 1 65.0397 0.1 65.9986 C3NO- 1 65.9985 0.95 66.0349 C4H4N- 1 66.0349 0.26 67.019 C4H3O- 1 67.0189 0.62 68.9982 C3HO2- 1 68.9982 -0.48 78.035 C5H4N- 1 78.0349 0.61 81.0347 C5H5O- 1 81.0346 1.13 88.0192 C6H2N- 1 88.0193 -0.26 93.0346 C6H5O- 1 93.0346 0.45 95.0136 C5H3O2- 1 95.0139 -2.14 109.0296 C6H5O2- 1 109.0295 0.71 110.0247 C5H4NO2- 1 110.0248 -0.02 120.0218 C7H4O2- 1 120.0217 0.68 121.0295 C7H5O2- 1 121.0295 0.22 122.0249 C6H4NO2- 1 122.0248 0.8 123.0327 C6H5NO2- 1 123.0326 0.67 134.0248 C7H4NO2- 1 134.0248 0.21 137.0244 C7H5O3- 1 137.0244 0.09 138.0196 C6H4NO3- 1 138.0197 -0.26 139.0274 C6H5NO3- 1 139.0275 -0.87 150.0197 C7H4NO3- 1 150.0197 0.09 151.0275 C7H5NO3- 1 151.0275 0.06 166.0147 C7H4NO4- 1 166.0146 0.53 167.0224 C7H5NO4- 1 167.0224 0.02 180.0177 C7H4N2O4- 1 180.0177 0.25 197.0204 C7H5N2O5- 1 197.0204 0.13 212.0074 C7H4N2O6- 1 212.0075 -0.49 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 63.0241 47084.1 1 64.0193 442284.5 13 65.0146 179334.3 5 65.0397 778645.5 24 65.9986 144091.5 4 66.0349 64782.5 2 67.019 62628 1 68.9982 40866.1 1 78.035 51864.3 1 81.0347 184072.9 5 88.0192 279547.8 8 93.0346 713284.6 22 95.0136 37365.1 1 109.0296 6978648.4 218 110.0247 348082.1 10 120.0218 49542.9 1 121.0295 399731.7 12 122.0249 446213 13 123.0327 2044683.4 63 134.0248 35440.3 1 137.0244 16176299.4 506 138.0196 1072047.4 33 139.0274 67436 2 140.0353 1620145.733 50 150.0197 2158296.4 67 151.0275 2637050.5 82 166.0147 719310.4 22 167.0224 8652543 270 180.0177 15241165.6 476 197.0204 31924376.3 999 212.0074 271602.7 8 //