MassBank Record: MSBNK-Eawag-EA274060
ACCESSION: MSBNK-Eawag-EA274060
RECORD_TITLE: Tritosulfuron; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 10.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 444.0204
MS$FOCUSED_ION: PRECURSOR_M/Z 444.0207
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: splash10-0006-0900000000-9e179c7ae83c7ab57fb1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0048 FHNO- 1 50.0048 0.89
66.0098 C2N3- 1 66.0098 0.29
136.0131 C8H2F2- 2 136.013 1.07
161.0084 C9HF2N- 6 161.0083 0.91
193.0347 C10H5F2NO- 4 193.0345 1.04
223.9999 C7H5F3NO2S- 7 223.9999 0.14
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
50.0048 2684.5 1
66.0098 12120.9 9
136.0131 12792.6 9
161.0084 13162.1 9
193.0347 1341942.5 999
223.9999 4010.9 2
//