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MassBank Record: MSBNK-LCSB-LU092153

Fluometuron; LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU092153
RECORD_TITLE: Fluometuron; LC-ESI-QFT; MS2; CE: 45; 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 921
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 4168
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4167
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Fluometuron
CH$NAME: 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H11F3N2O
CH$EXACT_MASS: 232.0823
CH$SMILES: CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)
CH$LINK: CAS 2164-17-2
CH$LINK: CHEBI 82012
CH$LINK: KEGG C18853
CH$LINK: PUBCHEM CID:16562
CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15702

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 16.063 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 221.0818
MS$FOCUSED_ION: PRECURSOR_M/Z 231.0751
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18292387.27344
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$SPLASH: splash10-000i-0920000000-0c8608fb2e79d3406640
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  98.0037 C7N- 2 98.0036 1.23
  118.01 C7HFN- 2 118.0099 1.32
  134.0414 C8H5FN- 2 134.0412 1.6
  138.0162 C7H2F2N- 2 138.0161 0.91
  142.0473 C7H6F2N- 2 142.0474 -0.31
  143.0613 C9H7N2- 2 143.0615 -0.91
  145.0271 C7H4F3- 1 145.0271 -0.02
  146.0047 C8HFNO- 1 146.0048 -0.12
  154.0474 C8H6F2N- 2 154.0474 0.31
  160.038 C7H5F3N- 1 160.038 0.16
  166.011 C8H2F2NO- 1 166.011 0.05
  168.0269 C8H4F2NO- 1 168.0266 1.72
  171.0566 C10H7N2O- 1 171.0564 1.22
  186.0172 C8H3F3NO- 1 186.0172 0.07
  188.0328 C8H5F3NO- 1 188.0329 -0.22
  191.0629 C10H8FN2O- 1 191.0626 1.29
  211.0692 C10H9F2N2O- 1 211.0688 1.51
  215.044 C9H6F3N2O- 1 215.0438 0.91
  231.0751 C10H10F3N2O- 1 231.0751 -0.04
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  98.0037 10544.8 2
  118.01 6597.1 1
  134.0414 14186 3
  138.0162 20221.4 4
  142.0473 51067.3 11
  143.0613 6306.6 1
  145.0271 13609.9 3
  146.0047 104150 23
  154.0474 58053.7 13
  160.038 693758.4 156
  166.011 732628.4 165
  168.0269 14403.1 3
  171.0566 13275.1 3
  186.0172 4419104 999
  188.0328 45794.1 10
  191.0629 15134.7 3
  211.0692 24129.5 5
  215.044 6081.5 1
  231.0751 1407020.2 318
//

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