ACCESSION: MSBNK-Eawag-EQ311806
RECORD_TITLE: Triflumuron; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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-1900000000-ab542c2967f6a27d7a12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.77
51.023 C4H3+ 1 51.0229 0.85
53.0023 C3HO+ 1 53.0022 1.87
65.0386 C5H5+ 1 65.0386 0.21
68.9946 CF3+ 1 68.9947 -1.03
74.015 C6H2+ 1 74.0151 -1.1
75.0229 C6H3+ 1 75.0229 -0.49
76.0307 C6H4+ 1 76.0308 -0.68
77.0386 C6H5+ 1 77.0386 -0.22
79.0179 C5H3O+ 1 79.0178 0.37
84.9839 C4H2Cl+ 1 84.984 -0.76
86.9996 C4H4Cl+ 1 86.9996 -0.39
92.0494 C6H6N+ 1 92.0495 -0.6
93.0334 C6H5O+ 1 93.0335 -0.55
93.0573 C6H7N+ 1 93.0573 -0.33
94.0413 C6H6O+ 1 94.0413 -0.39
95.0491 C6H7O+ 1 95.0491 -0.33
98.0362 C5H6O2+ 1 98.0362 -0.11
102.0338 C7H4N+ 1 102.0338 0.14
105.0447 C6H5N2+ 1 105.0447 -0.33
110.06 C6H8NO+ 1 110.06 -0.73
110.9995 C6H4Cl+ 1 110.9996 -0.94
111.044 C6H7O2+ 2 111.0441 -0.41
113.0152 C6H6Cl+ 2 113.0153 -0.66
114.9944 C5H4ClO+ 2 114.9945 -1.12
120.0444 C7H6NO+ 2 120.0444 0.16
121.0395 C6H5N2O+ 1 121.0396 -0.98
129.0101 C6H6ClO+ 3 129.0102 -0.38
130.04 C7H4N3+ 1 130.04 0.51
138.0106 C7H5ClN+ 3 138.0105 0.56
138.9949 C2HF2N2O3+ 2 138.995 -0.9
149.0213 C3H7ClF3N+ 2 149.0214 -0.76
156.021 C7H7ClNO+ 3 156.0211 -0.63
176.0319 C7H5F3NO+ 2 176.0318 0.82
178.0473 C7H7F3NO+ 2 178.0474 -0.53
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
50.0152 572933.4 5
51.023 294664.7 2
53.0023 166259 1
65.0386 1327371.9 12
68.9946 356145.8 3
74.015 710158.6 6
75.0229 6784570 62
76.0307 107945.1 1
77.0386 899457.2 8
79.0179 536007.1 4
84.9839 439395.3 4
86.9996 3994941.2 37
92.0494 894656.1 8
93.0334 3972829.5 36
93.0573 925244.2 8
94.0413 2907635.5 26
95.0491 7446359 69
98.0362 129361.7 1
102.0338 293470.3 2
105.0447 1593310.2 14
110.06 300836.8 2
110.9995 3809964.8 35
111.044 7321947.2 67
113.0152 4449860.2 41
114.9944 307209.4 2
120.0444 1035519.7 9
121.0395 1893029.5 17
129.0101 25171956.8 233
130.04 1170264.4 10
138.0106 2270301.3 21
138.9949 107609535.9 999
139.0048 40166130.38 372
149.0213 129408.2 1
156.021 2869474.1 26
176.0319 500973.6 4
178.0473 456604.2 4
//
