ACCESSION: MSBNK-Eawag-EQ309803
RECORD_TITLE: Nitrofen; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-014i-0090000000-fdd969f1250d201da619
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0492 C3H7O+ 1 59.0491 1.16
  73.0284 C3H5O2+ 1 73.0284 0.33
  98.9842 CH4ClO3+ 1 98.9843 -1.29
  139.0538 C11H7+ 1 139.0542 -2.92
  149.0152 C9H6Cl+ 1 149.0153 -0.1
  168.0573 C12H8O+ 1 168.057 1.69
  173.0155 C11H6Cl+ 1 173.0153 1.25
  174.0231 C11H7Cl+ 1 174.0231 -0.11
  182.9763 C9H5Cl2+ 1 182.9763 0.37
  184.0521 C12H8O2+ 1 184.0519 1.19
  202.0179 C12H7ClO+ 1 202.018 -0.32
  203.0259 C12H8ClO+ 1 203.0258 0.3
  208.992 C11H7Cl2+ 1 208.9919 0.28
  236.9872 C12H7Cl2O+ 1 236.9868 1.36
  237.9945 C12H8Cl2O+ 1 237.9947 -0.64
  253.9903 C12H8Cl2O2+ 1 253.9896 2.61
  264.9931 C12H7Cl2N2O+ 1 264.993 0.32
  266.9849 C12H7Cl2NO2+ 1 266.9848 0.09
  283.9867 C12H8Cl2NO3+ 1 283.9876 -3.15
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  59.0492 1505.7 3
  73.0284 6605.3 17
  98.9842 3067.9 8
  139.0538 1557.7 4
  149.0152 2768 7
  168.0573 6869 18
  173.0155 5270.1 13
  174.0231 863.4 2
  182.9763 3333.7 8
  184.0521 5321 14
  202.0179 79797.3 211
  203.0259 11340.2 30
  208.992 82144.9 218
  236.9872 1481.7 3
  237.9945 4436.5 11
  253.9903 774.8 2
  264.9931 72855.9 193
  266.9849 376400.1 999
  283.9867 4773 12
//