ACCESSION: MSBNK-LCSB-LU092155
RECORD_TITLE: Fluometuron; LC-ESI-QFT; MS2; CE: 75; 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 4184
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4183
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 17004119.03516
MS$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$SPLASH: splash10-00kk-1900000000-c721e9e6a4c704f5c386
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9986 C3NO- 1 65.9985 1.27
68.9958 CF3- 1 68.9958 0.05
92.9958 C3F3- 1 92.9958 0.25
94.994 C5FO- 1 94.9939 1.59
98.0037 C7N- 2 98.0036 0.46
100.0193 C7H2N- 2 100.0193 0.68
118.0099 C7HFN- 2 118.0099 0.22
118.9939 C7FO- 1 118.9939 -0.09
120.0255 C7H3FN- 2 120.0255 -0.3
134.0413 C8H5FN- 2 134.0412 1.37
136.0206 C7H3FNO- 2 136.0204 1.01
138.0161 C7H2F2N- 2 138.0161 0.03
140.0318 C7H4F2N- 2 140.0317 0.51
142.0472 C7H6F2N- 2 142.0474 -0.96
143.0115 C7H2F3- 1 143.0114 0.48
145.0272 C7H4F3- 1 145.0271 1.14
146.0048 C8HFNO- 1 146.0048 0.19
154.0474 C8H6F2N- 2 154.0474 0.31
156.0265 C7H4F2NO- 2 156.0266 -0.67
157.0407 C9H5N2O- 1 157.0407 -0.53
158.0224 C7H3F3N- 1 158.0223 0.32
159.0299 C7H4F3N- 1 159.0301 -1.59
160.038 C7H5F3N- 1 160.038 0.06
166.011 C8H2F2NO- 1 166.011 0.05
186.0173 C8H3F3NO- 1 186.0172 0.15
188.0329 C8H5F3NO- 1 188.0329 0.27
200.0207 C8H3F3N2O- 1 200.0203 1.95
215.0436 C9H6F3N2O- 1 215.0438 -0.86
231.0749 C10H10F3N2O- 1 231.0751 -0.57
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
65.9986 2337.6 5
68.9958 2398.3 5
92.9958 2253.5 4
94.994 2386.8 5
98.0037 250117.8 535
100.0193 1977.7 4
118.0099 127699.7 273
118.9939 5718 12
120.0255 11851.3 25
134.0413 2862.7 6
136.0206 5226.4 11
138.0161 78706.6 168
140.0318 3214.7 6
142.0472 10423.3 22
143.0115 10953.3 23
145.0272 5715.1 12
146.0048 424337.6 909
154.0474 7736.5 16
156.0265 3085.5 6
157.0407 2103.2 4
158.0224 11495.1 24
159.0299 2310.7 4
160.038 190133.4 407
166.011 300415.3 643
186.0173 466289.7 999
188.0329 6328.8 13
200.0207 3523.5 7
215.0436 11326.6 24
231.0749 5911.6 12
//
