ACCESSION: MSBNK-Eawag-EA274004
RECORD_TITLE: Tritosulfuron; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2740
CH$NAME: Tritosulfuron
CH$NAME: N-{[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl}-2-(trifluoromethyl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H9F6N5O4S
CH$EXACT_MASS: 445.0279
CH$SMILES: c1c(S(=O)(=O)NC(Nc2nc(nc(n2)C(F)(F)F)OC)=O)c(C(F)(F)F)ccc1
CH$IUPAC: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)
CH$LINK: CAS
142469-14-5
CH$LINK: PUBCHEM
CID:11657899
CH$LINK: INCHIKEY
KVEQCVKVIFQSGC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9832635
CH$LINK: COMPTOX
DTXSID9057975
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 7500
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$FOCUSED_ION: BASE_PEAK 446.0345
MS$FOCUSED_ION: PRECURSOR_M/Z 446.0352
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$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0002-0920000000-06a01d5c79ef9ccdcaac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0287 C2H4NO+ 1 58.0287 -1.38
69.0084 C2HN2O+ 1 69.0083 1.32
83.024 C3H3N2O+ 1 83.024 0.49
110.0212 C3H3F3N+ 1 110.0212 0.27
120.0206 C7H4O2+ 2 120.0206 -0.09
125.0456 C4H5N4O+ 1 125.0458 -1.74
127.0478 C3H6F3N2+ 1 127.0478 0.71
130.0402 C4H6F4+ 3 130.04 1.43
138.0273 C3H3F3N3+ 3 138.0274 -0.42
142.0224 C7H4F2O+ 2 142.0225 -0.3
145.026 C7H4F3+ 2 145.026 0.47
148.0317 CH9FN2O3S+ 3 148.0312 3.02
165.9948 C2H3FN4O2S+ 4 165.9955 -4.13
168.0255 C8H4F2NO+ 4 168.0255 -0.4
173.0469 C5H6FN4O2+ 2 173.0469 -0.29
175.0429 C2H10FN3O3S+ 4 175.0421 4.45
186.0021 C2H4F2N4O2S+ 3 186.0018 1.86
186.9855 C2H3F2N3O3S+ 5 186.9858 -1.34
193.0532 C5H7F2N4O2+ 3 193.0532 0.27
195.0489 C5H6F3N4O+ 2 195.0488 0.45
201.0218 C6H3F2N4O2+ 6 201.0219 -0.34
206.0076 C7H6F2NO2S+ 9 206.0082 -2.78
208.988 C7H4F3O2S+ 4 208.9879 0.76
219.0317 C4H7F4N4S+ 8 219.0322 -2.31
220.0441 C11H6F2N2O+ 3 220.0443 -0.73
221.0282 C6H4F3N4O2+ 8 221.0281 0.38
231.9874 C8H4F2NO3S+ 4 231.9874 -0.2
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
58.0287 16594.7 3
69.0084 40073.8 7
83.024 110866 21
110.0212 879923.2 171
120.0206 16383.2 3
125.0456 20510.1 4
127.0478 875946.1 171
130.0402 76558.9 14
138.0273 26654.4 5
142.0224 21662.5 4
145.026 3730728.5 728
148.0317 30335.4 5
165.9948 31491.3 6
168.0255 176796.3 34
173.0469 48665 9
175.0429 79183.3 15
186.0021 186198.9 36
186.9855 11121.9 2
193.0532 92972 18
195.0489 5113363.4 999
201.0218 31290 6
206.0076 31730.2 6
208.988 394371.1 77
219.0317 27568.3 5
220.0441 48674.9 9
221.0282 2079860.7 406
231.9874 237900.5 46
//
