ACCESSION: MSBNK-LCSB-LU092106
RECORD_TITLE: Fluometuron; 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 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 8414
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8413
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 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 16.075 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 233.0896
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15990243.125
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$SPLASH: splash10-00di-9100000000-5262bcd5060007085270
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0131 C2H2NO+ 1 56.0131 0.53
  72.0443 C3H6NO+ 1 72.0444 -0.69
  91.0417 C6H5N+ 2 91.0417 0.08
  104.0496 C7H6N+ 2 104.0495 1
  131.0604 C8H7N2+ 2 131.0604 0.21
  133.026 C6H4F3+ 1 133.026 0.36
  140.0306 C7H4F2N+ 2 140.0306 -0.01
  141.0259 C6H3F2N2+ 2 141.0259 0.35
  145.0259 C7H4F3+ 1 145.026 -0.12
  148.0306 C9H5FO+ 1 148.0319 -9.07
  159.0554 C9H7N2O+ 1 159.0553 0.63
  160.0369 C7H5F3N+ 1 160.0369 0.22
  168.0255 C8H4F2NO+ 1 168.0255 -0.03
  173.0319 C7H4F3N2+ 1 173.0321 -1.01
  178.0473 C7H7F3NO+ 2 178.0474 -0.78
  192.0629 C8H9F3NO+ 1 192.0631 -0.71
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  56.0131 156848.8 28
  72.0443 5486410.5 999
  91.0417 10710.9 1
  104.0496 17803.5 3
  131.0604 11235.2 2
  133.026 49326.4 8
  140.0306 155285.5 28
  141.0259 23456.8 4
  145.0259 407013.1 74
  148.0306 29165 5
  159.0554 13247.7 2
  160.0369 142495.6 25
  168.0255 68909.4 12
  173.0319 18817.5 3
  178.0473 9165.7 1
  192.0629 13188.9 2
//