ACCESSION: MSBNK-Eawag-EQ311805
RECORD_TITLE: Triflumuron; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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-0900000000-10f9c917424597cd35dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.97
65.0385 C5H5+ 1 65.0386 -0.56
75.0228 C6H3+ 1 75.0229 -1.55
77.0384 C6H5+ 1 77.0386 -1.64
79.0178 C5H3O+ 1 79.0178 -0.77
86.9996 C4H4Cl+ 1 86.9996 -0.39
92.0494 C6H6N+ 1 92.0495 -0.82
93.0334 C6H5O+ 1 93.0335 -0.77
93.0573 C6H7N+ 1 93.0573 -0.44
94.0413 C6H6O+ 1 94.0413 -0.39
95.0491 C6H7O+ 1 95.0491 -0.54
105.0447 C6H5N2+ 1 105.0447 -0.04
110.0599 C6H8NO+ 1 110.06 -1.09
110.9994 C6H4Cl+ 2 110.9996 -1.84
111.044 C6H7O2+ 2 111.0441 -0.59
113.0152 C6H6Cl+ 2 113.0153 -0.75
120.0443 C7H6NO+ 2 120.0444 -0.59
121.0395 C6H5N2O+ 1 121.0396 -0.82
129.0101 C6H6ClO+ 3 129.0102 -0.46
130.04 C7H4N3+ 1 130.04 0.05
138.0105 C7H5ClN+ 3 138.0105 -0.02
138.9948 C2HF2N2O3+ 2 138.995 -1.47
156.021 C7H7ClNO+ 3 156.0211 -0.56
176.0314 C7H5F3NO+ 3 176.0318 -2.19
178.0474 C7H7F3NO+ 2 178.0474 -0.25
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
50.0152 325155.6 1
65.0385 595382.8 3
75.0228 2149013.8 12
77.0384 552595.9 3
79.0178 209252.3 1
86.9996 1952672.7 11
92.0494 682216.6 3
93.0334 2215553.2 12
93.0573 636770.4 3
94.0413 1517236.7 8
95.0491 6453880 37
105.0447 1502480.3 8
110.0599 563472.3 3
110.9994 1810466.3 10
111.044 4927862.3 28
113.0152 9722149.4 56
120.0443 337444.9 1
121.0395 1388952.7 8
129.0101 11218713.3 65
130.04 595914.4 3
138.0105 2619156.7 15
138.9948 170633811.9 999
139.0042 10919626.7 63
156.021 17012580 99
176.0314 725331.3 4
178.0474 1236044.5 7
//
