ACCESSION: MSBNK-Eawag-EQ309804
RECORD_TITLE: Nitrofen; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-1000-0190000000-7192f5349adc8b92e145
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.06
  59.0492 C3H7O+ 1 59.0491 0.32
  65.0387 C5H5+ 1 65.0386 2.21
  67.0543 C5H7+ 1 67.0542 0.94
  71.0493 C4H7O+ 1 71.0491 2.37
  73.0284 C3H5O2+ 1 73.0284 -0.49
  91.0543 C7H7+ 1 91.0542 1.03
  95.049 C6H7O+ 1 95.0491 -1.17
  98.9841 CH4ClO3+ 1 98.9843 -2.1
  139.054 C11H7+ 1 139.0542 -1.92
  149.0153 C9H6Cl+ 1 149.0153 0.44
  168.057 C12H8O+ 1 168.057 0.02
  173.0152 C11H6Cl+ 1 173.0153 -0.54
  174.023 C11H7Cl+ 1 174.0231 -0.46
  175.031 C11H8Cl+ 1 175.0309 0.38
  182.9764 C9H5Cl2+ 1 182.9763 0.48
  184.0519 C12H8O2+ 1 184.0519 0.1
  202.0179 C12H7ClO+ 1 202.018 -0.51
  203.0259 C12H8ClO+ 1 203.0258 0.2
  208.9919 C11H7Cl2+ 1 208.9919 -0.06
  236.9862 C12H7Cl2O+ 1 236.9868 -2.69
  237.9947 C12H8Cl2O+ 1 237.9947 0.12
  264.993 C12H7Cl2N2O+ 1 264.993 -0.02
  266.9848 C12H7Cl2NO2+ 1 266.9848 -0.09
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  55.0542 718 3
  59.0492 1371.6 7
  65.0387 699.3 3
  67.0543 1110.7 5
  71.0493 591.7 3
  73.0284 5959.1 31
  91.0543 863.7 4
  95.049 3483 18
  98.9841 3973.8 20
  139.054 5409 28
  149.0153 8066.9 42
  168.057 9255.4 48
  173.0152 17049.5 88
  174.023 10643.2 55
  175.031 918.3 4
  182.9764 13868.7 72
  184.0519 4124.6 21
  202.0179 191824.6 999
  203.0259 6027.5 31
  208.9919 174141 906
  236.9862 1393 7
  237.9947 794.4 4
  264.993 66161.7 344
  266.9848 121480.6 632
//