MassBank Record: UA004105



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

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$LINK: CHEMSPIDER 13868426
AC$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 //