ACCESSION: MSBNK-Eawag-EA274007
RECORD_TITLE: Tritosulfuron; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-01ot-0900000000-309be0f1eda903f3b278
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9947 CF3+ 1 68.9947 0.27
69.0083 C2HN2O+ 1 69.0083 -0.13
75.9992 C2F2N+ 1 75.9993 -1.6
83.0241 C3H3N2O+ 1 83.024 0.97
91.0102 C2HF2N2+ 1 91.0102 -0.23
91.9943 C2F2NO+ 1 91.9942 0.91
95.0292 C6H4F+ 2 95.0292 0.27
102.0339 C7H4N+ 2 102.0338 0.63
110.0213 C3H3F3N+ 1 110.0212 0.54
114.0276 C6H4F2+ 2 114.0276 0.54
119.0107 C5H2F3+ 2 119.0103 3.02
123.0354 C6H4FN2+ 3 123.0353 0.55
125.0198 C7H3F2+ 2 125.0197 0.3
127.0478 C3H6F3N2+ 1 127.0478 0.48
130.04 C4H6F4+ 3 130.04 0.12
133.0213 C4H3F2N2O+ 2 133.0208 3.72
137.0272 C4H9O3S+ 3 137.0267 3.78
138.0269 C3H3F3N3+ 3 138.0274 -2.96
140.0307 C7H4F2N+ 3 140.0306 0.27
141.0254 C6H3F2N2+ 3 141.0259 -3.48
144.0006 C9HFO+ 3 144.0006 0.04
145.026 C7H4F3+ 2 145.026 0.47
148.0191 C3H2F2N4O+ 4 148.0191 -0.4
148.0311 CH9FN2O3S+ 5 148.0312 -0.63
168.0256 C8H4F2NO+ 4 168.0255 0.02
195.0482 C5H6F3N4O+ 5 195.0488 -3.09
325.9665 C9HF5N3O3S+ 3 325.9653 3.65
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
68.9947 166401.4 56
69.0083 99611.4 33
75.9992 21333.5 7
83.0241 94865.7 32
91.0102 46710.4 15
91.9943 83447.7 28
95.0292 65581.2 22
102.0339 38896.9 13
110.0213 1851975.8 628
114.0276 58200.5 19
119.0107 16904.1 5
123.0354 445216.5 151
125.0198 185499.2 62
127.0478 114665.8 38
130.04 237646.8 80
133.0213 18444 6
137.0272 12666.5 4
138.0269 20655.2 7
140.0307 41903.7 14
141.0254 10315.2 3
144.0006 38944.3 13
145.026 2941724.2 999
148.0191 13353 4
148.0311 36343.8 12
168.0256 48264.6 16
195.0482 24608.2 8
325.9665 10919.5 3
//
