ACCESSION: MSBNK-Eawag-EQ309806
RECORD_TITLE: Nitrofen; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0udr-0960000000-78acb74008afb3aa39ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0544 C4H7+ 1 55.0542 2.6
  59.0492 C3H7O+ 1 59.0491 1.16
  65.0387 C5H5+ 1 65.0386 1.59
  67.0543 C5H7+ 1 67.0542 1.24
  73.0285 C3H5O2+ 1 73.0284 0.6
  79.0543 C6H7+ 1 79.0542 1.56
  81.0335 C5H5O+ 1 81.0335 0.36
  91.0542 C7H7+ 1 91.0542 -0.84
  95.0492 C6H7O+ 1 95.0491 0.2
  98.9842 CH4ClO3+ 1 98.9843 -1.9
  128.062 C10H8+ 1 128.0621 -0.09
  139.0542 C11H7+ 1 139.0542 0.1
  149.0154 C9H6Cl+ 1 149.0153 0.64
  167.0493 C12H7O+ 1 167.0491 0.83
  168.0569 C12H8O+ 1 168.057 -0.28
  173.0153 C11H6Cl+ 1 173.0153 0.26
  174.0231 C11H7Cl+ 1 174.0231 0
  182.9763 C9H5Cl2+ 1 182.9763 0.32
  184.0518 C12H8O2+ 1 184.0519 -0.66
  202.018 C12H7ClO+ 1 202.018 -0.17
  208.992 C11H7Cl2+ 1 208.9919 0.23
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  55.0544 1169.2 5
  59.0492 1128 4
  65.0387 3274.6 14
  67.0543 1363.8 5
  73.0285 3533.7 15
  79.0543 1365.3 5
  81.0335 2559.3 11
  91.0542 3114.2 13
  95.0492 5346.2 23
  98.9842 3282.8 14
  128.062 3187.9 13
  139.0542 132014 575
  149.0154 54760.5 238
  167.0493 3962.2 17
  168.0569 8212.8 35
  173.0153 76764.6 334
  174.0231 33581.1 146
  182.9763 68368 297
  184.0518 1598.4 6
  202.018 229281.9 999
  208.992 58042.7 252
//