ACCESSION: MSBNK-Eawag-EQ318205
RECORD_TITLE: Triflusulfuron-methyl; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 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: splash10-0002-9100000000-9aaa0578e6ab4b7b3acc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0293 C2H3N2+ 1 55.0291 3.37
56.0496 C3H6N+ 1 56.0495 1.68
60.0245 C2H3FN+ 1 60.0244 1.44
65.0386 C5H5+ 2 65.0386 0.51
67.0291 C3H3N2+ 1 67.0291 0.08
69.0083 C2HN2O+ 1 69.0083 -0.28
69.0447 C3H5N2+ 1 69.0447 -0.65
71.0603 C3H7N2+ 1 71.0604 -0.77
72.0443 C3H6NO+ 1 72.0444 -0.7
78.0463 C6H6+ 2 78.0464 -0.92
79.0542 C6H7+ 2 79.0542 0.3
80.0242 C3H2N3+ 1 80.0243 -1.79
81.0321 C3H3N3+ 1 81.0321 -0.85
91.0541 C7H7+ 2 91.0542 -1.06
93.0333 CH4FN3O+ 2 93.0333 0.31
93.0699 C7H9+ 2 93.0699 -0.18
95.0491 C6H7O+ 2 95.0491 -0.75
96.0555 C4H6N3+ 1 96.0556 -0.87
98.0348 C3H4N3O+ 1 98.0349 -1.1
105.0335 C7H5O+ 2 105.0335 -0.2
106.0098 C3H2F2NO+ 1 106.0099 -1.1
106.0413 C7H6O+ 2 106.0413 -0.25
106.065 C7H8N+ 2 106.0651 -0.81
108.0055 C3HF3N+ 2 108.0056 -0.19
112.014 C3H2N3O2+ 1 112.0142 -1.63
114.0661 C4H8N3O+ 1 114.0662 -0.95
119.0492 C8H7O+ 2 119.0491 0.24
131.0051 C4HF2N2O+ 2 131.0051 -0.04
134.036 C3H5FN3O2+ 3 134.036 -0.23
134.0598 C3H7FN4O+ 3 134.0598 -0.23
138.0772 C5H8N5+ 1 138.0774 -1.68
139.0615 C5H7N4O+ 1 139.0614 0.24
140.0453 FH5N6O2+ 2 140.0453 0.12
149.0596 C4H8FN3O2+ 3 149.0595 0.56
151.0112 C3H5NO6+ 3 151.0111 0.74
152.0326 C5H4N4O2+ 1 152.0329 -1.49
153.0636 C5H8F3N2+ 2 153.0634 1.11
166.0358 C5H4N5O2+ 1 166.036 -1.03
168.0377 C3H8N2O6+ 5 168.0377 0.02
176.0628 CH7F3N6O+ 6 176.0628 0.03
182.0672 C6H8N5O2+ 2 182.0673 -0.28
194.0736 C6H10F2N3O2+ 5 194.0736 0.47
238.0909 C6H14N4O6+ 10 238.0908 0.35
239.0748 C9H16FO4S+ 8 239.0748 0.06
264.0701 C10H15FNO4S+ 11 264.07 0.21
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
55.0293 1061735.3 3
56.0496 376584.7 1
60.0245 529504.7 1
65.0386 2070547.9 6
67.0291 1642443.6 5
69.0083 8952560.5 28
69.0447 3981783.4 12
71.0603 66290827.7 213
72.0443 1436408.6 4
78.0463 595993.3 1
79.0542 620852.8 2
80.0242 1474641.1 4
81.0321 3253073.2 10
91.0541 19602953.6 63
93.0333 1516365.5 4
93.0699 897278.2 2
95.0491 970977.1 3
96.0555 309787842.4 999
98.0348 888112.5 2
105.0335 735063.7 2
106.0098 2663028.1 8
106.0413 2242349.4 7
106.065 636662.1 2
108.0055 1453779.4 4
112.014 904928.2 2
114.0661 1543224.8 4
119.0492 798144 2
131.0051 370861.6 1
134.036 1298126.5 4
134.0598 315609.1 1
138.0772 1406519.5 4
139.0615 697853.9 2
140.0453 559645.1 1
149.0596 3969568.8 12
151.0112 14391060.9 46
152.0326 1527261.5 4
153.0636 1769446.1 5
166.0358 2987629.7 9
168.0377 1085180.3 3
176.0628 11671734.6 37
182.0672 1977676.3 6
194.0736 728898.1 2
238.0909 990761.6 3
239.0748 829630.9 2
264.0701 18465366.2 59
//
