ACCESSION: MSBNK-LCSB-LU081106
RECORD_TITLE: Forchlorfenuron; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 811
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8757
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8756
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Forchlorfenuron
CH$NAME: 1-(2-chloropyridin-4-yl)-3-phenylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₀ClN₃O
CH$EXACT_MASS: 247.0512
CH$SMILES: ClC1=NC=CC(NC(=O)NC2=CC=CC=C2)=C1
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

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.717 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 248.0585
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21669749.75
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 2.99.2

PK$SPLASH: splash10-03di-2900000000-8563f8fcaab18864c369
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0181 C3H2N+ 1 52.0182 -1.3
  53.0022 C3HO+ 2 53.0022 0.13
  53.0386 C4H5+ 1 53.0386 0.18
  53.9975 C2NO+ 1 53.9974 0.88
  56.0495 C3H6N+ 1 56.0495 0.04
  65.0386 C5H5+ 1 65.0386 -0.33
  66.0338 C4H4N+ 1 66.0338 -0.59
  67.029 C3H3N2+ 1 67.0291 -0.94
  68.0494 C4H6N+ 1 68.0495 -0.58
  76.0181 C5H2N+ 1 76.0182 -0.85
  77.0386 C6H5+ 1 77.0386 0.19
  82.0287 C4H4NO+ 2 82.0287 -0.43
  84.0443 C4H6NO+ 2 84.0444 -0.85
  92.0494 C6H6N+ 1 92.0495 -0.32
  93.0447 C5H5N2+ 1 93.0447 0.14
  94.0526 C5H6N2+ 1 94.0525 0.9
  94.0651 C6H8N+ 1 94.0651 -0.02
  95.0491 C6H7O+ 3 95.0491 -0.34
  98.0601 C5H8NO+ 2 98.06 0.26
  105.0447 C6H5N2+ 1 105.0447 -0.26
  111.0553 C5H7N2O+ 2 111.0553 -0.28
  112.0393 C2H9ClN2O+ 1 112.0398 -4.68
  113.0596 C4H7N3O+ 1 113.0584 10.96
  119.024 C6H3N2O+ 2 119.024 0.13
  120.0442 C7H6NO+ 2 120.0444 -1.45
  125.0709 C6H9N2O+ 1 125.0709 -0.26
  126.0425 C2H9ClN3O+ 1 126.0429 -2.94
  129.0214 C5H6ClN2+ 2 129.0214 -0.37
  130.0053 C5H5ClNO+ 2 130.0054 -0.65
  137.0346 C3H8ClN3O+ 1 137.035 -3.56
  151.0504 C4H10ClN3O+ 1 151.0507 -2.21
  155.0006 C6H4ClN2O+ 1 155.0007 -0.35
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  52.0181 19967.2 2
  53.0022 102555.8 10
  53.0386 41249 4
  53.9975 12007.1 1
  56.0495 689127.9 71
  65.0386 24443.4 2
  66.0338 622569.1 64
  67.029 19246.1 1
  68.0494 44755.4 4
  76.0181 54498.9 5
  77.0386 18425.4 1
  82.0287 200216.1 20
  84.0443 53162.4 5
  92.0494 106505.4 11
  93.0447 1652382.1 171
  94.0526 14106.4 1
  94.0651 101772.3 10
  95.0491 122813.1 12
  98.0601 72568.2 7
  105.0447 56403.1 5
  111.0553 9613464 999
  112.0393 49269.3 5
  113.0596 15575.5 1
  119.024 225224.9 23
  120.0442 12190.6 1
  125.0709 188163.9 19
  126.0425 17968 1
  129.0214 3604000.5 374
  130.0053 41934.9 4
  137.0346 980255.9 101
  151.0504 14226.6 1
  155.0006 340909.9 35
//