ACCESSION: MSBNK-UFZ-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$LINK: CHEMSPIDER 15010
CH$LINK: COMPTOX DTXSID7020970

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$FOCUSED_ION: BASE_PEAK 282.9808
MS$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
//