ACCESSION: MSBNK-LCSB-LU092154
RECORD_TITLE: Fluometuron; 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 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 4155
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4154
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.063 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 18619160.61816
MS$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$SPLASH: splash10-000i-0900000000-ab2d9a530b0055494289
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9958 CF3- 1 68.9958 0.16
98.0036 C7N- 2 98.0036 -0.01
118.0098 C7HFN- 2 118.0099 -0.11
134.0412 C8H5FN- 2 134.0412 0.57
136.0201 C7H3FNO- 2 136.0204 -2.13
138.016 C7H2F2N- 2 138.0161 -0.52
142.0473 C7H6F2N- 2 142.0474 -0.31
143.0116 C7H2F3- 1 143.0114 1.22
143.0616 C9H7N2- 2 143.0615 0.59
145.0271 C7H4F3- 1 145.0271 -0.02
146.0048 C8HFNO- 1 146.0048 -0.02
154.0475 C8H6F2N- 2 154.0474 0.51
157.0411 C9H5N2O- 1 157.0407 2.29
158.0222 C7H3F3N- 1 158.0223 -0.84
159.0295 C7H4F3N- 1 159.0301 -3.89
160.038 C7H5F3N- 1 160.038 -0.03
166.011 C8H2F2NO- 1 166.011 -0.22
168.0266 C8H4F2NO- 1 168.0266 -0.28
171.0564 C10H7N2O- 1 171.0564 -0.12
186.0172 C8H3F3NO- 1 186.0172 -0.01
188.033 C8H5F3NO- 1 188.0329 0.51
191.0629 C10H8FN2O- 1 191.0626 1.69
211.0692 C10H9F2N2O- 1 211.0688 1.72
215.0435 C9H6F3N2O- 1 215.0438 -1.29
231.075 C10H10F3N2O- 1 231.0751 -0.17
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
68.9958 2469.2 1
98.0036 65994 34
118.0098 53896.7 28
134.0412 9748.1 5
136.0201 5209.1 2
138.016 62950.7 33
142.0473 33499.5 17
143.0116 7546.3 3
143.0616 3662.8 1
145.0271 10463.1 5
146.0048 390491.8 204
154.0475 33350.4 17
157.0411 3818 2
158.0222 9660.2 5
159.0295 3138.1 1
160.038 422770.9 221
166.011 755053.8 396
168.0266 8217.3 4
171.0564 3482.7 1
186.0172 1903410.2 999
188.033 22815.4 11
191.0629 3704.9 1
211.0692 3695 1
215.0435 12428.8 6
231.075 129205.5 67
//
