MassBank Record: UA004105

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1-chloro-2,4-dinitrobenzene; APCI-ITFT; MS2; CE: 35%; R=30000; [M]-

Mass Spectrum
Chemical Structure
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ACCESSION: UA004105
RECORD_TITLE: 1-chloro-2,4-dinitrobenzene; 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 41

CH$NAME: 1-chloro-2,4-dinitrobenzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H3ClN2O4
CH$EXACT_MASS: 201.9781
CH$SMILES: O=[N+]([O-])c1cc(ccc1Cl)[N+]([O-])=O
CH$IUPAC: InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
CH$LINK: CAS 97-00-7
CH$LINK: KEGG C14397
CH$LINK: PUBCHEM CID:6
CH$LINK: INCHIKEY VYZAHLCBVHPDDF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13868426
CH$LINK: COMPTOX DTXSID6020278

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$FOCUSED_ION: BASE_PEAK 201.9787
MS$FOCUSED_ION: PRECURSOR_M/Z 201.9787
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$SPLASH: splash10-00di-0900000000-85303c0c3a1f120d7a74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  155.9856 C6H3ClNO2- 1 155.9858 -0.89
  171.9805 C6H3ClNO3- 1 171.9807 -0.9
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  155.9856 75122.9 19
  171.9805 3887654.1 999
//