MassBank Record: UA004305



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

ACCESSION: UA004305
RECORD_TITLE: Nitrofen; 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 43

CH$NAME: Nitrofen CH$NAME: 2,4-dichloro-1-(4-nitrophenoxy)benzene CH$NAME: NIP CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H7Cl2NO3 CH$EXACT_MASS: 282.9803 CH$SMILES: C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H CH$LINK: CAS 1836-75-5 CH$LINK: KEGG C11065 CH$LINK: PUBCHEM CID:15787 CH$LINK: INCHIKEY XITQUSLLOSKDTB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 15010
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: APCI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION APCI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE 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 282.9808 MS$FOCUSED_ION: PRECURSOR_M/Z 282.9808 MS$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: splash10-000i-0910000000-89c47b05edc3903bf1db PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.0584 C8H7N- 1 117.0584 -0.15 138.0196 C6H4NO3- 1 138.0197 -0.48 160.9566 C6H3Cl2O- 1 160.9566 -0.4 171.9806 C6H3ClNO3- 1 171.9807 -0.78 235.9796 C12H6Cl2O- 1 235.9801 -2.2 236.9879 C12H7Cl2O- 1 236.9879 -0.35 247.0038 C12H6ClNO3- 1 247.0042 -1.66 251.9747 C12H6Cl2O2- 1 251.975 -1.36 252.9785 C7H7Cl2N2O4- 1 252.9788 -1.41 268.9757 C10H5Cl2N3O2- 1 268.9764 -2.57 281.9727 C12H6Cl2NO3- 1 281.973 -1.21 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 117.0584 2622.4 4 138.0196 620375.5 999 160.9566 3270.8 5 171.9806 106471.2 171 235.9796 5979 9 236.9879 8830.5 14 247.0038 35182.1 56 251.9747 31248 50 252.9785 8725.7 14 268.9757 2300.7 3 281.9727 14370.5 23 //