ACCESSION: MSBNK-UFZ-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
CH$LINK: COMPTOX DTXSID0020529

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
//