MassBank Record: UA004005



 2,4-dinitrotoluene; APCI-ITFT; MS2; CE: 35%; R=30000; [M]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA004005
RECORD_TITLE: 2,4-dinitrotoluene; APCI-ITFT; MS2; CE: 35%; R=30000; [M]-
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 40

CH$NAME: 2,4-dinitrotoluene CH$NAME: 1-methyl-2,4-dinitrobenzene CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H6N2O4 CH$EXACT_MASS: 182.0328 CH$SMILES: Cc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3 CH$LINK: CAS 121-14-2 CH$LINK: KEGG C11006 CH$LINK: PUBCHEM CID:8461 CH$LINK: INCHIKEY RMBFBMJGBANMMK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8150
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: APCI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION APCI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME N/A AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME N/A min AC$CHROMATOGRAPHY: SOLVENT A methanol AC$CHROMATOGRAPHY: SOLVENT B N/A
MS$FOCUSED_ION: BASE_PEAK 182.0333 MS$FOCUSED_ION: PRECURSOR_M/Z 182.0333 MS$FOCUSED_ION: PRECURSOR_TYPE [M]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.5.2.3
PK$SPLASH: splash10-0gbi-0900000000-26c668044b940a7d9b9c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.9985 C3NO- 1 65.9985 -0.41 78.0349 C5H4N- 1 78.0349 -0.16 106.0297 C6H4NO- 1 106.0298 -1.2 107.0375 C6H5NO- 1 107.0377 -1.61 117.0223 C7H3NO- 1 117.022 2.46 118.0297 C7H4NO- 1 118.0298 -1.16 122.0246 C6H4NO2- 1 122.0248 -0.84 123.0324 C6H5NO2- 1 123.0326 -1.03 124.0403 C6H6NO2- 1 124.0404 -0.98 134.0247 C7H4NO2- 1 134.0248 -0.31 135.0199 C6H3N2O2- 1 135.02 -0.38 136.0278 C6H4N2O2- 1 136.0278 -0.26 137.0356 C6H5N2O2- 1 137.0357 -0.23 152.0352 C7H6NO3- 1 152.0353 -0.57 153.0304 C6H5N2O3- 1 153.0306 -0.82 164.0227 C7H4N2O3- 1 164.0227 -0.49 165.0305 C7H5N2O3- 1 165.0306 -0.46 166.0146 C7H4NO4- 1 166.0146 0.23 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 65.9985 15689.8 17 78.0349 4031.3 4 106.0297 36774.5 42 107.0375 3299.4 3 117.0223 3104.6 3 118.0297 5590 6 122.0246 4767 5 123.0324 7415.8 8 124.0403 23777.7 27 134.0247 107720.2 123 135.0199 344694.9 394 136.0278 89686.7 102 137.0356 121312.5 138 152.0352 535552.3 613 153.0304 35347.5 40 164.0227 95279.6 109 165.0305 872680.7 999 166.0146 12150.7 13 //