ACCESSION: MSBNK-Eawag-EQ360106
RECORD_TITLE: Forchlorfenuron; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-03di-2900000000-4a796ddbeb20c33e6c4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0181 C3H2N+ 1 52.0182 -0.68
  53.0022 C3HO+ 1 53.0022 0.36
  53.0385 C4H5+ 1 53.0386 -1.26
  56.0495 C3H6N+ 1 56.0495 0.08
  64.0182 C4H2N+ 1 64.0182 -0.4
  65.0384 C5H5+ 1 65.0386 -2.1
  66.0338 C4H4N+ 1 66.0338 -0.24
  67.0291 C3H3N2+ 1 67.0291 -0.22
  67.9893 C3O2+ 1 67.9893 0.28
  76.0182 C5H2N+ 1 76.0182 -0.34
  77.0385 C6H5+ 1 77.0386 -1.12
  82.0287 C4H4NO+ 1 82.0287 -0.37
  84.0444 C4H6NO+ 1 84.0444 -0.24
  91.029 C5H3N2+ 1 91.0291 -0.6
  92.0495 C6H6N+ 1 92.0495 -0.06
  93.0447 C5H5N2+ 1 93.0447 0.27
  94.0527 C5H6N2+ 1 94.0525 1.17
  94.0651 C6H8N+ 1 94.0651 -0.7
  95.0491 C6H7O+ 1 95.0491 -0.54
  98.06 C5H8NO+ 1 98.06 -0.51
  105.0447 C6H5N2+ 1 105.0447 0.05
  110.0473 C5H6N2O+ 1 110.0475 -1.13
  111.0553 C5H7N2O+ 2 111.0553 -0.35
  112.0392 C5H6NO2+ 1 112.0393 -0.76
  113.0596 C6H9O2+ 1 113.0597 -0.94
  119.024 C6H3N2O+ 2 119.024 0.26
  120.0445 C7H6NO+ 2 120.0444 0.58
  125.071 C6H9N2O+ 1 125.0709 0.49
  126.0425 C2H9ClN3O+ 1 126.0429 -3.22
  129.0214 C5H6ClN2+ 2 129.0214 -0.33
  130.0054 C5H5ClNO+ 1 130.0054 -0.14
  137.0346 C3H8ClN3O+ 1 137.035 -3.44
  155.0007 C6H4ClN2O+ 1 155.0007 -0.04
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  52.0181 674455.6 2
  53.0022 895360.4 3
  53.0385 603389.8 2
  56.0495 13835111 47
  64.0182 626904.9 2
  65.0384 669119 2
  66.0338 44125692 150
  67.0291 545060.4 1
  67.9893 507130.7 1
  76.0182 1500957.9 5
  77.0385 2118988.2 7
  82.0287 5224722 17
  84.0444 647754.1 2
  91.029 898947.4 3
  92.0495 3377965 11
  93.0447 70237488 240
  94.0527 1145000.8 3
  94.0651 2429744.2 8
  95.0491 2913688 9
  98.06 694617.4 2
  105.0447 1973244.1 6
  110.0473 388716.7 1
  111.0553 292289600 999
  112.0392 1350358 4
  113.0596 415715.9 1
  119.024 7515802.5 25
  120.0445 562630.4 1
  125.071 1912620.1 6
  126.0425 344709.4 1
  129.0214 126659136 432
  130.0054 1617835.5 5
  137.0346 31302042 106
  155.0007 12033613 41
//