ACCESSION: MSBNK-Eawag-EQ309802
RECORD_TITLE: Nitrofen; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3098

CH$NAME: Nitrofen
CH$NAME: 2,4-bis(chloranyl)-1-(4-nitrophenoxy)benzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₇Cl₂NO₃
CH$EXACT_MASS: 282.98030
CH$SMILES: c1(Oc2ccc([N+](=O)[O-])cc2)c(cc(Cl)cc1)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$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 149.0234
MS$FOCUSED_ION: PRECURSOR_M/Z 283.9876
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-014i-0090000000-1b6debe9e4695d896e9f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0283 C3H5O2+ 1 73.0284 -1.18
  98.9842 CH4ClO3+ 1 98.9843 -1.29
  202.0175 C12H7ClO+ 1 202.018 -2.4
  203.0257 C12H8ClO+ 1 203.0258 -0.44
  208.9922 C11H7Cl2+ 1 208.9919 1.19
  237.9948 C12H8Cl2O+ 1 237.9947 0.58
  253.9893 C12H8Cl2O2+ 1 253.9896 -1.21
  264.993 C12H7Cl2N2O+ 1 264.993 0.13
  266.9849 C12H7Cl2NO2+ 1 266.9848 0.13
  283.9876 C12H8Cl2NO3+ 1 283.9876 0.02
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  73.0283 7321.7 14
  98.9842 3515.9 6
  202.0175 7180.8 13
  203.0257 8597.5 16
  208.9922 5952.4 11
  237.9948 23839.7 46
  253.9893 1221.1 2
  264.993 9655.7 18
  266.9849 513009.6 999
  283.9876 162643.2 316
//