ACCESSION: MSBNK-Eawag-EQ360109
RECORD_TITLE: Forchlorfenuron; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0gb9-9000000000-e1dbaf2d4c96b8b03576
PK$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 0.66
  53.0022 C3HO+ 1 53.0022 0.55
  53.0386 C4H5+ 1 53.0386 0.25
  53.9975 C2NO+ 1 53.9974 0.37
  54.01 C3H2O+ 1 54.01 -0.67
  54.0338 C3H4N+ 1 54.0338 -0.29
  55.0179 C3H3O+ 1 55.0178 0.52
  56.0495 C3H6N+ 1 56.0495 0.26
  60.984 C2H2Cl+ 1 60.984 0.75
  61.9792 CHClN+ 1 61.9792 0.11
  64.0182 C4H2N+ 1 64.0182 0.07
  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 -0.22
  67.0416 C4H5N+ 1 67.0417 -0.16
  67.9893 C3O2+ 1 67.9893 -0.3
  68.0131 C3H2NO+ 1 68.0131 -0.44
  68.0368 C3H4N2+ 1 68.0369 -1.02
  68.0495 C4H6N+ 1 68.0495 0.06
  68.997 C3HO2+ 1 68.9971 -1.39
  69.0084 C2HN2O+ 1 69.0083 0.59
  75.0103 C5HN+ 1 75.0104 -0.81
  76.0181 C5H2N+ 1 76.0182 -0.6
  77.0385 C6H5+ 1 77.0386 -0.6
  78.0087 C3N3+ 1 78.0087 0.47
  82.0287 C4H4NO+ 1 82.0287 -0.37
  84.0444 C4H6NO+ 1 84.0444 0.12
  84.984 C4H2Cl+ 1 84.984 0.42
  91.0291 C5H3N2+ 1 91.0291 0.72
  92.037 C5H4N2+ 1 92.0369 1.2
  92.0494 C6H6N+ 1 92.0495 -0.6
  93.0448 C5H5N2+ 1 93.0447 0.38
  94.0525 C5H6N2+ 1 94.0525 0
  95.0491 C6H7O+ 1 95.0491 -0.22
  97.0398 C4H5N2O+ 2 97.0396 1.45
  98.0601 C5H8NO+ 2 98.06 0.51
  105.0448 C6H5N2+ 1 105.0447 1.1
  110.0476 C5H6N2O+ 2 110.0475 0.87
  111.0553 C5H7N2O+ 2 111.0553 -0.08
  119.0241 C6H3N2O+ 2 119.024 0.68
  126.0426 C2H9ClN3O+ 1 126.0429 -2.27
  129.0216 C5H6ClN2+ 1 129.0214 1.3
  137.0349 C3H8ClN3O+ 1 137.035 -1.39
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  50.0151 4599978.5 148
  51.023 10109768 326
  52.0182 12446569 401
  53.0022 5957450 192
  53.0386 760561.1 24
  53.9975 2290185.2 73
  54.01 279104.9 9
  54.0338 550342.6 17
  55.0179 923413.6 29
  56.0495 9639239 310
  60.984 336092.8 10
  61.9792 850587 27
  64.0182 7051876.5 227
  65.0022 630857.375 20
  65.0135 438336.3125 14
  65.026 753793.1 24
  65.0386 3473965.2 112
  66.0338 30979372 999
  67.0291 10218003 329
  67.0416 6397133 206
  67.9893 1646480.5 53
  68.0131 113568.7 3
  68.0368 122371.2 3
  68.0495 290559.7 9
  68.997 118728.6 3
  69.0084 329770.6 10
  75.0103 2525015.8 81
  76.0181 9254503 298
  77.0385 1805059.2 58
  78.0087 302570.3 9
  82.0287 1616541.1 52
  84.0444 1113691.2 35
  84.984 651825.4 21
  91.0291 824195.5 26
  92.037 302566 9
  92.0494 92849.9 2
  93.0448 4809507.5 155
  94.0525 1219110.2 39
  95.0491 1819306.2 58
  97.0398 67420.7 2
  98.0601 341083.9 10
  105.0448 1144551.8 36
  110.0476 124438.3 4
  111.0553 4589352.5 147
  119.0241 122528.8 3
  126.0426 281317.3 9
  129.0216 138250 4
  137.0349 128447.4 4
//