ACCESSION: MSBNK-Eawag-EQ360108
RECORD_TITLE: Forchlorfenuron; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-014i-9100000000-1132e1aa1a348349ea15
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.77
  51.023 C4H3+ 1 51.0229 0.85
  52.0182 C3H2N+ 1 52.0182 0.86
  53.0022 C3HO+ 1 53.0022 0.55
  53.0386 C4H5+ 1 53.0386 0.63
  53.9975 C2NO+ 1 53.9974 0.37
  54.01 C3H2O+ 1 54.01 0.44
  54.0339 C3H4N+ 1 54.0338 0.82
  55.0179 C3H3O+ 1 55.0178 0.34
  56.0495 C3H6N+ 1 56.0495 0.44
  60.9839 C2H2Cl+ 1 60.984 -0.89
  61.9793 CHClN+ 1 61.9792 0.76
  64.0182 C4H2N+ 1 64.0182 0.23
  65.026 C4H3N+ 1 65.026 -0.01
  65.0386 C5H5+ 1 65.0386 0.05
  66.0338 C4H4N+ 1 66.0338 0.07
  67.0291 C3H3N2+ 1 67.0291 -0.07
  67.0417 C4H5N+ 1 67.0417 -0.01
  67.9892 C3O2+ 1 67.9893 -0.45
  68.0131 C3H2NO+ 1 68.0131 -0.3
  68.0495 C4H6N+ 1 68.0495 -0.08
  68.997 C3HO2+ 1 68.9971 -1.24
  69.0084 C2HN2O+ 1 69.0083 1.03
  75.0104 C5HN+ 1 75.0104 0.26
  76.0181 C5H2N+ 1 76.0182 -0.6
  77.0385 C6H5+ 1 77.0386 -0.6
  78.0087 C3N3+ 1 78.0087 0.73
  81.0446 C4H5N2+ 1 81.0447 -1.54
  82.0287 C4H4NO+ 1 82.0287 0
  84.0444 C4H6NO+ 1 84.0444 -0.24
  84.984 C4H2Cl+ 1 84.984 0.54
  91.0291 C5H3N2+ 1 91.0291 0.06
  92.0131 C5H2NO+ 1 92.0131 0
  92.0371 C5H4N2+ 1 92.0369 1.85
  92.0494 C6H6N+ 1 92.0495 -0.28
  93.0448 C5H5N2+ 1 93.0447 0.49
  94.0285 C5H4NO+ 1 94.0287 -2.13
  94.0526 C5H6N2+ 1 94.0525 0.43
  95.0492 C6H7O+ 2 95.0491 0.2
  98.0601 C5H8NO+ 2 98.06 0.51
  105.0448 C6H5N2+ 1 105.0447 0.34
  110.0475 C5H6N2O+ 2 110.0475 0.33
  111.0553 C5H7N2O+ 2 111.0553 0.28
  111.995 C5H3ClN+ 1 111.9949 0.86
  112.0393 C2H9ClN2O+ 1 112.0398 -4.3
  119.024 C6H3N2O+ 2 119.024 0.01
  125.071 C6H9N2O+ 1 125.0709 0.8
  126.0423 C2H9ClN3O+ 1 126.0429 -4.09
  129.0214 C5H6ClN2+ 2 129.0214 0.14
  137.0347 C3H8ClN3O+ 1 137.035 -2.63
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  50.0151 1986779.1 29
  51.023 4130200 60
  52.0182 6799603 99
  53.0022 5226927 76
  53.0386 941490.1 13
  53.9975 1959438.6 28
  54.01 311041.1 4
  54.0339 444811 6
  55.0179 618472.3 9
  56.0495 21074134 309
  60.9839 97068.1 1
  61.9793 279842.8 4
  64.0182 7023637.5 103
  65.026 303623.5 4
  65.0386 4212061 61
  66.0338 67964496 999
  67.0291 8467315 124
  67.0417 5534324 81
  67.9892 1572920.9 23
  68.0131 123296.2 1
  68.0495 644908.6 9
  68.997 80270.6 1
  69.0084 677210.8 9
  75.0104 1063288.8 15
  76.0181 11258150 165
  77.0385 3150726 46
  78.0087 264123.1 3
  81.0446 575249.5 8
  82.0287 5931220.5 87
  84.0444 2228375 32
  84.984 444077.1 6
  91.0291 1780692 26
  92.0131 138181.5 2
  92.0371 274811.2 4
  92.0494 839421.6 12
  93.0448 17679844 259
  94.0285 137000.7 2
  94.0526 2703199.8 39
  95.0492 4021218.5 59
  98.0601 808924.6 11
  105.0448 2247023.8 33
  110.0475 449085.9 6
  111.0553 30616054 450
  111.995 178581.5 2
  112.0393 352599.2 5
  119.024 1357532.9 19
  125.071 173548.8 2
  126.0423 653159.6 9
  129.0214 1814928.2 26
  137.0347 1342916.1 19
//