ACCESSION: MSBNK-Eawag-EQ318206
RECORD_TITLE: Triflusulfuron-methyl; LC-ESI-QFT; MS2; CE: 90; 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 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 10.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 493.1108
MS$FOCUSED_ION: PRECURSOR_M/Z 493.1112
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: splash10-0002-9000000000-aafa8caca7e893427ab8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0292 C2H3N2+ 1 55.0291 2.83
56.0133 C2H2NO+ 1 56.0131 3.03
56.0496 C3H6N+ 1 56.0495 2.75
60.0245 C2H3FN+ 1 60.0244 1.6
65.0386 C5H5+ 2 65.0386 0.67
67.0291 C3H3N2+ 1 67.0291 0.23
69.0083 C2HN2O+ 1 69.0083 -0.13
69.0447 C3H5N2+ 1 69.0447 -0.5
71.0603 C3H7N2+ 1 71.0604 -0.77
72.0443 C3H6NO+ 1 72.0444 -1.11
78.0463 C6H6+ 2 78.0464 -0.79
79.0542 C6H7+ 2 79.0542 -0.46
80.0242 C3H2N3+ 1 80.0243 -0.92
81.0321 C3H3N3+ 1 81.0321 -1.09
83.0102 C2H2F3+ 1 83.0103 -0.98
83.0239 C3H3N2O+ 1 83.024 -0.47
91.0541 C7H7+ 2 91.0542 -1.06
94.0035 C3N3O+ 1 94.0036 -0.62
95.0491 C6H7O+ 2 95.0491 -0.01
96.0555 C4H6N3+ 1 96.0556 -0.77
98.0348 C3H4N3O+ 1 98.0349 -1
103.0665 C4H8FN2+ 1 103.0666 -1.19
104.0494 C7H6N+ 2 104.0495 -0.25
105.0334 C7H5O+ 2 105.0335 -0.68
106.0098 C3H2F2NO+ 1 106.0099 -0.91
106.0412 C7H6O+ 2 106.0413 -0.91
108.0056 C3HF3N+ 2 108.0056 0
112.0141 C3H2N3O2+ 1 112.0142 -0.56
114.0661 C4H8N3O+ 1 114.0662 -1.04
116.0493 C3H5FN4+ 3 116.0493 0.12
119.049 C3H6FN3O+ 3 119.0489 0.58
126.016 C3H3F3NO+ 2 126.0161 -0.75
133.0208 C4H3F2N2O+ 2 133.0208 0.18
134.0362 C8H6O2+ 3 134.0362 -0.53
135.0363 C4H5F2N2O+ 2 135.0364 -1
139.0615 C5H7N4O+ 1 139.0614 0.24
149.0596 C4H8FN3O2+ 3 149.0595 0.29
151.0112 C3H5NO6+ 3 151.0111 0.41
152.0331 C5H4N4O2+ 2 152.0329 1.14
153.0635 C5H8F3N2+ 2 153.0634 0.66
166.0359 C5H4N5O2+ 1 166.036 -0.31
168.0377 C3H8N2O6+ 5 168.0377 -0.1
182.0671 C6H8N5O2+ 2 182.0673 -0.94
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
55.0292 2791114.1 10
56.0133 665071.9 2
56.0496 762933.5 2
60.0245 793261.2 3
65.0386 5931659.6 22
67.0291 3526335 13
69.0083 14636408.5 56
69.0447 7389721.7 28
71.0603 66769923 256
72.0443 1188497.5 4
78.0463 1957022.1 7
79.0542 744405.2 2
80.0242 3339083.7 12
81.0321 7575041.3 29
83.0102 311720.3 1
83.0239 583759.2 2
91.0541 20920319.4 80
94.0035 602123 2
95.0491 1369755.2 5
96.0555 260475464.5 999
98.0348 1494026.9 5
103.0665 758762.3 2
104.0494 1391230.8 5
105.0334 2089318.4 8
106.0098 2448271 9
106.0412 2504947.6 9
108.0056 2243368.6 8
112.0141 1133760.9 4
114.0661 841904.2 3
116.0493 631451.8 2
119.049 291545.6 1
126.016 1286955.7 4
133.0208 1293228.8 4
134.0362 786748.5 3
135.0363 526350.5 2
139.0615 873536 3
149.0596 1074607.8 4
151.0112 7296916.1 27
152.0331 1018664.4 3
153.0635 589906.8 2
166.0359 2079273.4 7
168.0377 264732.2 1
182.0671 939084.3 3
//
