ACCESSION: MSBNK-Eawag-EQ311804
RECORD_TITLE: Triflumuron; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3118
CH$NAME: Triflumuron
CH$NAME: 2-chloranyl-N-[[4-(trifluoromethyloxy)phenyl]carbamoyl]benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H10ClF3N2O3
CH$EXACT_MASS: 358.03320
CH$SMILES: O=C(c1ccccc1Cl)NC(=O)Nc2ccc(OC(F)(F)F)cc2
CH$IUPAC: InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)
CH$LINK: CAS
64628-44-0
CH$LINK: PUBCHEM
CID:47445
CH$LINK: INCHIKEY
XAIPTRIXGHTTNT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
43172
CH$LINK: COMPTOX
DTXSID5034355
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 359.0407
MS$FOCUSED_ION: PRECURSOR_M/Z 359.0405
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-000i-0900000000-9b28acc8c044ac50cba2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.0226 C6H3+ 1 75.0229 -4.09
77.0385 C6H5+ 1 77.0386 -0.6
86.9996 C4H4Cl+ 1 86.9996 -0.51
92.0495 C6H6N+ 1 92.0495 0.16
93.0335 C6H5O+ 1 93.0335 -0.34
94.0413 C6H6O+ 1 94.0413 -0.7
95.0491 C6H7O+ 1 95.0491 -0.01
105.0447 C6H5N2+ 1 105.0447 0.05
110.0601 C6H8NO+ 2 110.06 0.18
110.9992 C6H4Cl+ 2 110.9996 -3.91
111.044 C6H7O2+ 2 111.0441 -0.5
113.0152 C6H6Cl+ 2 113.0153 -0.57
121.0395 C6H5N2O+ 1 121.0396 -0.9
129.0102 C6H6ClO+ 2 129.0102 -0.15
138.0106 C7H5ClN+ 3 138.0105 0.7
138.9946 C7H4ClO+ 2 138.9945 0.37
156.021 C7H7ClNO+ 3 156.0211 -0.37
176.0318 C7H5F3NO+ 2 176.0318 0.2
178.0474 C7H7F3NO+ 2 178.0474 -0.03
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
75.0226 652912.3 3
77.0385 287234.6 1
86.9996 649739.4 3
92.0495 248357.4 1
93.0335 599890.8 3
94.0413 525930.5 3
95.0491 2909702.6 17
105.0447 519875.2 3
110.0601 284910.9 1
110.9992 806532.6 4
111.044 1213141.6 7
113.0152 14114027 82
121.0395 323961.4 1
129.0102 2468311.9 14
138.0106 1918243.9 11
138.9946 170790353 999
156.021 59908863.9 350
176.0318 662218.3 3
178.0474 3034718.4 17
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