ACCESSION: MSBNK-LCSB-LU081104
RECORD_TITLE: Forchlorfenuron; LC-ESI-QFT; MS2; CE: 60; 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 8790
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8788
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 22243028.40625
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$SPLASH: splash10-004i-0900000000-2c6beab086591d1d682d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.04
  66.0337 C4H4N+ 1 66.0338 -1.16
  92.0495 C6H6N+ 1 92.0495 -0.23
  93.0447 C5H5N2+ 1 93.0447 0.23
  94.0651 C6H8N+ 1 94.0651 0.22
  95.049 C6H7O+ 3 95.0491 -1.3
  111.0553 C5H7N2O+ 2 111.0553 0.06
  120.0443 C7H6NO+ 2 120.0444 -0.37
  125.0709 C6H9N2O+ 1 125.0709 0.05
  129.0214 C5H6ClN2+ 2 129.0214 -0.37
  130.0054 C5H5ClNO+ 2 130.0054 -0.42
  137.0346 C3H8ClN3O+ 1 137.035 -3.45
  155.0006 C6H4ClN2O+ 1 155.0007 -0.16
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  56.0495 51749.2 3
  66.0337 44180.1 3
  92.0495 43344 3
  93.0447 287280.9 22
  94.0651 192398.7 14
  95.049 25610.7 1
  111.0553 5610072 433
  120.0443 41318.9 3
  125.0709 84008.1 6
  129.0214 12924986 999
  130.0054 97186.8 7
  137.0346 463902.2 35
  155.0006 1584231 122
//