ACCESSION: MSBNK-Eawag-EQ318203
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 493.1108
MS$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: splash10-03di-1090000000-2ae092ba44ddd637405f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0083 C2HN2O+ 1 69.0083 -0.28
71.0603 C3H7N2+ 1 71.0604 -1.19
72.0444 C3H6NO+ 1 72.0444 0
91.0541 C2H6FN3+ 2 91.054 0.58
96.0555 C4H6N3+ 1 96.0556 -0.77
114.0661 C4H8N3O+ 1 114.0662 -0.95
134.0599 C3H7FN4O+ 3 134.0598 0.67
138.0773 C5H8N5+ 1 138.0774 -1.1
140.0454 FH5N6O2+ 2 140.0453 0.69
149.0596 C9H9O2+ 3 149.0597 -0.51
151.0113 C4H2F3N2O+ 3 151.0114 -0.75
153.063 C4H11NO5+ 2 153.0632 -1.33
176.0628 CH7F3N6O+ 6 176.0628 0.26
182.0672 C6H8N5O2+ 2 182.0673 -0.06
198.0217 C3H7FN4O3S+ 8 198.0217 -0.1
213.0215 C9H9O4S+ 8 213.0216 -0.31
238.0908 C6H14N4O6+ 10 238.0908 0.27
239.0749 C9H16FO4S+ 7 239.0748 0.48
244.064 C8H8F2N5O2+ 10 244.0641 -0.28
264.0701 C10H15FNO4S+ 11 264.07 0.18
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
69.0083 932769.4 1
71.0603 15304653.5 29
72.0444 547330.5 1
91.0541 2212394.8 4
96.0555 81619769 156
114.0661 833846.7 1
134.0599 746222.3 1
138.0773 4696735.7 8
140.0454 752082.1 1
149.0596 14073295.3 26
151.0113 6333570 12
153.063 1004328.5 1
176.0628 3918235.6 7
182.0672 2894355.4 5
198.0217 1110080.5 2
213.0215 4394647.8 8
238.0908 21903854.8 41
239.0749 7750828.3 14
244.064 6809313.9 13
264.0701 521524220.5 999
//
