ACCESSION: MSBNK-Eawag-EA274013
RECORD_TITLE: Tritosulfuron; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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: splash10-01ot-0900000000-2a042e1ac106dc659c1c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9947 CF3+ 1 68.9947 -0.02
69.0083 C2HN2O+ 1 69.0083 -0.28
75.9993 C2F2N+ 1 75.9993 -0.02
83.0239 C3H3N2O+ 1 83.024 -0.47
91.0102 C2HF2N2+ 1 91.0102 -0.01
91.9942 C2F2NO+ 1 91.9942 -0.4
95.0292 C6H4F+ 2 95.0292 -0.05
102.0339 C7H4N+ 2 102.0338 0.83
110.0212 C3H3F3N+ 1 110.0212 0
113.0397 C6H6FO+ 2 113.0397 0.18
114.0276 C6H4F2+ 2 114.0276 0.19
119.0103 C5H2F3+ 2 119.0103 0.16
123.0353 C6H4FN2+ 3 123.0353 0.14
125.0198 C7H3F2+ 2 125.0197 0.14
127.0477 C3H6F3N2+ 1 127.0478 -0.15
130.04 C7H4N3+ 2 130.04 -0.03
133.0205 C4H3F2N2O+ 2 133.0208 -2
137.0272 C4H9O3S+ 3 137.0267 3.93
138.0273 C3H3F3N3+ 3 138.0274 -0.71
141.0265 C6H3F2N2+ 2 141.0259 4.25
144.0003 C4F2N3O+ 3 144.0004 -0.45
145.026 C7H4F3+ 2 145.026 0.2
148.019 C3H2F2N4O+ 4 148.0191 -0.8
148.0306 CH9FN2O3S+ 5 148.0312 -4.14
168.0256 C8H4F2NO+ 4 168.0255 0.32
195.0488 C5H6F3N4O+ 3 195.0488 -0.01
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
68.9947 91380.8 47
69.0083 58256.3 30
75.9993 15930 8
83.0239 51222.4 26
91.0102 31801.2 16
91.9942 54779.7 28
95.0292 40497.1 20
102.0339 22982.3 11
110.0212 1315167.3 678
113.0397 14434.9 7
114.0276 26996.5 13
119.0103 8154.1 4
123.0353 291689.9 150
125.0198 129070.4 66
127.0477 79647.4 41
130.04 150764.7 77
133.0205 7760.7 4
137.0272 7530.7 3
138.0273 14382.8 7
141.0265 8253.1 4
144.0003 25371.1 13
145.026 1936539 999
148.019 7156.7 3
148.0306 19293.2 9
168.0256 25504.8 13
195.0488 8521.2 4
//
