ACCESSION: MSBNK-Eawag-EQ318253
RECORD_TITLE: Triflusulfuron-methyl; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Huntscha S, 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 3182
CH$NAME: Triflusulfuron-methyl
CH$NAME: 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-s-triazin-2-yl]carbamoylsulfamoyl]-3-methyl-benzoic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H19F3N6O6S
CH$EXACT_MASS: 492.10389
CH$SMILES: O=C(OC)c1cccc(c1S(=O)(=O)NC(=O)Nc2nc(nc(OCC(F)(F)F)n2)N(C)C)C
CH$IUPAC: InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)
CH$LINK: CAS
126535-15-7
CH$LINK: PUBCHEM
CID:92434
CH$LINK: INCHIKEY
IMEVJVISCHQJRM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
83452
CH$LINK: COMPTOX
DTXSID2032502
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 10.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 491.0971
MS$FOCUSED_ION: PRECURSOR_M/Z 491.0966
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: splash10-0002-0910000000-96a712feaddab4c2e6e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 -0.13
66.0096 C2N3- 1 66.0098 -1.98
68.9957 CF3- 1 68.9958 -1.13
78.0097 C3N3- 1 78.0098 -0.26
79.0001 C2HF2O- 1 79.0001 0.07
105.9605 CNO3S- 1 105.9604 0.59
106.0049 C4N3O- 1 106.0047 2.03
106.0286 C4H2N4- 1 106.0285 0.71
107.0363 C4H3N4- 1 107.0363 0.19
111.0111 C3FN4- 3 111.0112 -0.97
121.0521 C5H5N4- 1 121.052 1.24
124.0191 C4HFN4- 3 124.0191 0.06
126.011 C4HFN3O- 3 126.0109 0.45
128.0629 C5H7FN3- 4 128.0629 -0.62
133.0394 C5H3N5- 1 133.0394 0.2
134.0234 C5H2N4O- 1 134.0234 0.15
135.0313 C5H3N4O- 1 135.0312 0.56
136.0627 C5H6N5- 1 136.0629 -1.09
138.0785 C5H8N5- 1 138.0785 -0.5
147.0313 C6H3N4O- 2 147.0312 0.38
148.039 C6H4N4O- 2 148.0391 -0.27
148.0628 C6H6N5- 2 148.0629 -0.13
149.0467 C6H5N4O- 1 149.0469 -1.1
151.0061 C5FN4O- 3 151.0062 -0.55
152.0139 C5HFN4O- 3 152.014 -0.25
153.0216 C5H2FN4O- 3 153.0218 -1.32
160.0265 C6H2N5O- 3 160.0265 -0.02
161.0343 C6H3N5O- 3 161.0343 -0.11
166.0733 C6H8N5O- 2 166.0734 -0.56
167.0611 C6H6FN5- 4 167.0613 -0.73
169.0531 C6H6FN4O- 4 169.0531 -0.07
176.0576 C3H11FNO6- 3 176.0576 0.29
181.0405 C6H4FN5O- 4 181.0405 -0.26
196.0641 C7H7FN5O- 5 196.064 0.25
216.0701 C7H8F2N5O- 8 216.0702 -0.46
236.0764 C7H9F3N5O- 9 236.0765 -0.16
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
61.9706 54864.3 1
66.0096 565456.9 10
68.9957 1521817.6 28
78.0097 72544.2 1
79.0001 107937.1 2
105.9605 81359.8 1
106.0049 80185.1 1
106.0286 65841.7 1
107.0363 275773.9 5
111.0111 418630.6 7
121.0521 386165.5 7
124.0191 233942.6 4
126.011 359320.3 6
128.0629 576396.1 10
133.0394 462735.3 8
134.0234 73125.7 1
135.0313 285747.1 5
136.0627 293833.7 5
138.0785 2824641.4 52
147.0313 73840.2 1
148.039 451554.3 8
148.0628 2305344.6 42
149.0467 368099.5 6
151.0061 2171131.9 40
152.0139 3664975.6 68
153.0216 58652.9 1
160.0265 616083 11
161.0343 14771961 274
166.0733 13133166.5 244
167.0611 694435.6 12
169.0531 946763.5 17
176.0576 27767808.9 516
181.0405 744528.8 13
196.0078 8954602.03 166
196.0641 53702202.7 999
216.0701 11964371.9 222
236.0764 16823547.5 312
//
