ACCESSION: MSBNK-Eawag-EQ318254
RECORD_TITLE: Triflusulfuron-methyl; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 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: splash10-03fs-0900000000-7d33f482b9f253d68c5a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.9939 C2FO- 1 58.9939 -0.11
61.9707 NOS- 1 61.9706 0.84
66.0097 C2N3- 1 66.0098 -1.37
68.9957 CF3- 1 68.9958 -0.84
71.0051 C2FN2- 1 71.0051 0
78.0098 C3N3- 1 78.0098 0.89
79.0001 C2HF2O- 1 79.0001 -0.44
90.0099 C4N3- 1 90.0098 0.99
99.0063 C2H2F3O- 1 99.0063 -0.03
100.0077 C3HFN2O- 2 100.0078 -1.09
104.013 C4N4- 1 104.0128 1.21
105.9605 CNO3S- 1 105.9604 0.59
106.0046 C4N3O- 1 106.0047 -0.52
106.0284 C4H2N4- 1 106.0285 -0.7
107.0363 C4H3N4- 1 107.0363 -0.56
111.0112 C3FN4- 3 111.0112 -0.7
111.0676 C4H7N4- 1 111.0676 -0.54
118.0162 C4N5- 2 118.0159 2.13
118.0285 C5H2N4- 1 118.0285 -0.21
120.0441 C5H4N4- 1 120.0441 -0.04
121.0521 C5H5N4- 1 121.052 0.75
123.0113 C4FN4- 3 123.0112 0.51
124.019 C4HFN4- 3 124.0191 -0.67
126.0108 C4HFN3O- 3 126.0109 -0.58
128.063 C5H7FN3- 4 128.0629 0.71
132.0315 C5H2N5- 2 132.0316 -0.29
133.0155 C5HN4O- 1 133.0156 -0.33
133.0394 C5H3N5- 1 133.0394 -0.1
134.0234 C5H2N4O- 1 134.0234 -0.14
135.0314 C5H3N4O- 1 135.0312 0.93
136.0628 C5H6N5- 1 136.0629 -0.21
138.0222 C4HFN5- 3 138.0221 0.31
138.0785 C5H8N5- 1 138.0785 -0.35
147.0313 C6H3N4O- 2 147.0312 0.17
148.0391 C6H4N4O- 2 148.0391 0.27
148.0629 C6H6N5- 2 148.0629 0.08
149.0469 C6H5N4O- 2 149.0469 0.24
151.0061 C5FN4O- 3 151.0062 -0.68
152.0139 C5HFN4O- 3 152.014 -0.38
152.0378 C5H3FN5- 3 152.0378 0.15
153.0218 C5H2FN4O- 3 153.0218 -0.15
160.0265 C6H2N5O- 3 160.0265 0.1
161.0343 C6H3N5O- 3 161.0343 -0.18
166.0733 C6H8N5O- 2 166.0734 -0.56
167.0612 C6H6FN5- 4 167.0613 -0.43
168.0689 C3H12N4O2S- 3 168.0686 1.28
169.0531 C6H6FN4O- 4 169.0531 0.16
176.0576 C3H11FNO6- 3 176.0576 0.23
181.0406 C6H4FN5O- 5 181.0405 0.18
196.0074 C8H6NO3S- 7 196.0074 -0.04
196.064 C7H7FN5O- 5 196.064 -0.21
216.0701 C7H8F2N5O- 8 216.0702 -0.55
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
58.9939 211120.8 6
61.9707 190062 5
66.0097 1484182.8 44
68.9957 2616705.1 78
71.0051 372666.2 11
78.0098 79022.5 2
79.0001 1447239 43
90.0099 241621.3 7
99.0063 87389.3 2
100.0077 433707.9 13
104.013 89621.7 2
105.9605 310928 9
106.0046 350549.7 10
106.0284 359759 10
107.0363 305565.8 9
111.0112 748471.7 22
111.0676 525596.6 15
118.0162 62428.9 1
118.0285 51358 1
120.0441 92097.6 2
121.0521 546556.4 16
123.0113 176242.4 5
124.019 400006 12
126.0108 588453 17
128.063 719941.7 21
132.0315 210406.3 6
133.0155 79698.5 2
133.0394 1309429.1 39
134.0234 237138.1 7
135.0314 288697.2 8
136.0628 888099.2 26
138.0222 209908.5 6
138.0785 3560073.4 107
147.0313 206929.9 6
148.0391 496751.1 14
148.0629 1996796.1 60
149.0469 424615.3 12
151.0061 2358678.6 71
152.0139 3645708.3 109
152.0378 1093167.8 32
153.0218 93896.6 2
160.0265 3846086.4 115
161.0343 33176983 999
166.0733 10253673.8 308
167.0612 1569308.1 47
168.0689 85559.3 2
169.0531 972127.7 29
176.0576 25280990.4 761
181.0406 838901.5 25
196.0074 4743904.1 142
196.064 13848808 417
216.0701 1264566.5 38
236.0767 824229.3844 24
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