ACCESSION: MSBNK-Eawag-EQ360107
RECORD_TITLE: Forchlorfenuron; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-03xr-9600000000-c421cade92901c8804d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.17
  51.023 C4H3+ 1 51.0229 0.66
  52.0182 C3H2N+ 1 52.0182 0.28
  53.0022 C3HO+ 1 53.0022 0.55
  53.0386 C4H5+ 1 53.0386 0.25
  53.9975 C2NO+ 1 53.9974 0.18
  55.0179 C3H3O+ 1 55.0178 0.34
  56.0495 C3H6N+ 1 56.0495 0.26
  64.0182 C4H2N+ 1 64.0182 -0.24
  65.0386 C5H5+ 1 65.0386 -0.25
  66.0338 C4H4N+ 1 66.0338 -0.24
  67.029 C3H3N2+ 1 67.0291 -0.66
  67.0416 C4H5N+ 1 67.0417 -0.16
  67.9893 C3O2+ 1 67.9893 -0.3
  68.0494 C4H6N+ 1 68.0495 -0.52
  69.0083 C2HN2O+ 1 69.0083 -0.28
  75.0103 C5HN+ 1 75.0104 -1.21
  76.0181 C5H2N+ 1 76.0182 -0.86
  77.0385 C6H5+ 1 77.0386 -1.12
  81.0447 C4H5N2+ 1 81.0447 -0.18
  82.0287 C4H4NO+ 1 82.0287 -0.37
  84.0444 C4H6NO+ 1 84.0444 0
  91.0291 C5H3N2+ 1 91.0291 0.06
  92.0132 C5H2NO+ 2 92.0131 1.41
  92.0368 C5H4N2+ 1 92.0369 -0.76
  92.0495 C6H6N+ 1 92.0495 0.16
  93.0447 C5H5N2+ 1 93.0447 0.17
  94.0288 C5H4NO+ 2 94.0287 0.96
  94.0526 C5H6N2+ 1 94.0525 0.11
  94.0651 C6H8N+ 1 94.0651 -0.38
  95.0491 C6H7O+ 1 95.0491 -0.33
  97.0396 C4H5N2O+ 1 97.0396 -0.09
  98.0601 C5H8NO+ 2 98.06 0.2
  105.0447 C6H5N2+ 1 105.0447 0.24
  110.0475 C5H6N2O+ 2 110.0475 0.42
  111.0553 C5H7N2O+ 2 111.0553 -0.17
  111.9948 C5H3ClN+ 2 111.9949 -0.65
  112.0392 C5H6NO2+ 1 112.0393 -1.29
  113.0595 C6H9O2+ 1 113.0597 -2
  119.024 C6H3N2O+ 2 119.024 0.26
  125.0711 C6H9N2O+ 1 125.0709 1.52
  126.0423 C2H9ClN3O+ 1 126.0429 -4.41
  129.0214 C5H6ClN2+ 2 129.0214 -0.25
  130.0055 C5H5ClNO+ 1 130.0054 0.48
  137.0346 C3H8ClN3O+ 1 137.035 -3.29
  155.0006 C6H4ClN2O+ 1 155.0007 -0.62
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  50.0151 869222.9 6
  51.023 961294.2 7
  52.0182 3888906.5 29
  53.0022 3289513 25
  53.0386 1342021.4 10
  53.9975 1016104.8 7
  55.0179 535642.6 4
  56.0495 28370530 217
  64.0182 4184540 32
  65.0386 2218362.8 17
  66.0338 90986152 698
  67.029 3866363 29
  67.0416 2274444 17
  67.9893 1252214 9
  68.0494 757062.6 5
  69.0083 499395.8 3
  75.0103 187798.5 1
  76.0181 7128879 54
  77.0385 3484994.8 26
  81.0447 753107.6 5
  82.0287 11362476 87
  84.0444 2492828.2 19
  91.0291 2324479.5 17
  92.0132 176705 1
  92.0368 137414.3 1
  92.0495 2249851.2 17
  93.0447 54614044 419
  94.0288 403479.9 3
  94.0526 2860556.8 21
  94.0651 650554.8 4
  95.0491 4850431.5 37
  97.0396 149814.7 1
  98.0601 1419268.6 10
  105.0447 2699683.2 20
  110.0475 441690.8 3
  111.0553 130160768 999
  111.9948 197187.3 1
  112.0392 1460083.6 11
  113.0595 181593.1 1
  119.024 6437130 49
  125.0711 1006646.8 7
  126.0423 635684.2 4
  129.0214 17712140 135
  130.0055 184394 1
  137.0346 10591623 81
  155.0006 1039013.2 7
//