ACCESSION: MSBNK-Eawag-EQ360105
RECORD_TITLE: Forchlorfenuron; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3601

CH$NAME: Forchlorfenuron
CH$NAME: N-(2-chloro-4-pyridyl)-N`-phenylurea
CH$NAME: 1-(2-chloropyridin-4-yl)-3-phenylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₀ClN₃O
CH$EXACT_MASS: 247.05124
CH$SMILES: C1=CC=C(C=C1)NC(=O)NC2=CC(=NC=C2)Cl
CH$IUPAC: InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)
CH$LINK: CAS 68157-60-8
CH$LINK: CHEBI 81861
CH$LINK: KEGG C18604
CH$LINK: PUBCHEM CID:93379
CH$LINK: INCHIKEY GPXLRLUVLMHHIK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 84301
CH$LINK: COMPTOX DTXSID1034634

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 8.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 248.0579
MS$FOCUSED_ION: PRECURSOR_M/Z 248.0585
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-03fr-1900000000-82393711f9fd57298446
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.55
  53.0386 C4H5+ 1 53.0386 -0.12
  56.0495 C3H6N+ 1 56.0495 0.08
  66.0338 C4H4N+ 1 66.0338 -0.24
  67.029 C3H3N2+ 1 67.0291 -0.37
  77.0386 C6H5+ 1 77.0386 -0.35
  82.0287 C4H4NO+ 1 82.0287 -0.25
  84.0444 C4H6NO+ 1 84.0444 -0.36
  92.0495 C6H6N+ 1 92.0495 -0.06
  93.0448 C5H5N2+ 1 93.0447 0.38
  94.0526 C5H6N2+ 1 94.0525 0.11
  94.0651 C6H8N+ 1 94.0651 -0.06
  95.0491 C6H7O+ 1 95.0491 -0.22
  105.0449 C6H5N2+ 1 105.0447 1.29
  111.0553 C5H7N2O+ 2 111.0553 -0.17
  112.0393 C2H9ClN2O+ 1 112.0398 -4.57
  113.0595 C6H9O2+ 1 113.0597 -2
  119.024 C6H3N2O+ 2 119.024 0.34
  120.0443 C7H6NO+ 2 120.0444 -0.42
  125.0711 C6H9N2O+ 1 125.0709 1.28
  129.0214 C5H6ClN2+ 2 129.0214 -0.33
  130.0054 C5H5ClNO+ 1 130.0054 -0.29
  137.0346 C3H8ClN3O+ 1 137.035 -3.29
  155.0007 C6H4ClN2O+ 1 155.0007 0.02
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  53.0022 424696.7 1
  53.0386 481876.4 1
  56.0495 5034682 16
  66.0338 17950430 60
  67.029 436635.2 1
  77.0386 1198918.6 4
  82.0287 1789016.1 6
  84.0444 456800.8 1
  92.0495 3060975 10
  93.0448 51165436 172
  94.0526 352259.9 1
  94.0651 5240866.5 17
  95.0491 1891439 6
  105.0449 1272924.8 4
  111.0553 296488192 999
  112.0393 802719.1 2
  113.0595 590521.6 1
  119.024 4105021.2 13
  120.0443 1421204.2 4
  125.0711 1538799.1 5
  129.0214 282821824 952
  130.0054 2509195.5 8
  137.0346 30961498 104
  155.0007 33099392 111
//