ACCESSION: MSBNK-Athens_Univ-AU368805
RECORD_TITLE: Thifensulfuron-methyl; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.09
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3688
CH$NAME: Thifensulfuron-methyl
CH$NAME: methyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H13N5O6S2
CH$EXACT_MASS: 387.0307251
CH$SMILES: COC(=O)C1=C(C=CS1)S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1
CH$IUPAC: InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
CH$LINK: CAS
79277-27-3
CH$LINK: CHEBI
83453
CH$LINK: KEGG
C10957
CH$LINK: PUBCHEM
CID:73674
CH$LINK: INCHIKEY
AHTPATJNIAFOLR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
66325
CH$LINK: COMPTOX
DTXSID1024124
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.3 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 388.0379
MS$FOCUSED_ION: PRECURSOR_M/Z 388.038
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0gb9-0920000000-58b4f144c24543e27fa5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
125.9764 C5H2O2S+ 3 125.977 -5.02
126.9819 H3N2O4S+ 2 126.9808 8.66
127.9715 C8S+ 3 127.9715 0.08
140.9997 C4H3N3OS+ 6 140.9991 3.89
141.0758 C4H13O5+ 5 141.0757 0.15
142.0022 C4H2N2O4+ 6 142.0009 8.95
142.0798 C8H14S+ 4 142.0811 -9.28
143.9866 C3H2N3O2S+ 5 143.9862 2.46
149.0216 C6H3N3O2+ 5 149.022 -2.73
151.9769 C3H4O5S+ 6 151.9774 -3.22
167.0552 C5H11O6+ 7 167.055 1.09
168.0585 C4[13]CH11O6+ 1 168.0589 -2.68
174.951 C3HN3O2S2+ 4 174.9505 2.93
175.954 H4N2O5S2+ 3 175.9556 -9.16
176.9458 C8HOS2+ 3 176.9463 -3.24
189.9621 C5H4NO3S2+ 6 189.9627 -3.3
192.9603 C3H3N3O3S2+ 5 192.961 -3.56
204.9611 C4H3N3O3S2+ 6 204.961 0.43
205.964 C3[13]CH3N3O3S2+ 1 205.9626 6.8
206.957 C4H3N3O3S[34]S+ 1 206.9574 -1.64
215.9417 C6H2NO4S2+ 4 215.942 -1.38
222.9716 C4H5N3O4S2+ 7 222.9716 -0.13
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
125.9764 9968 433
126.9819 652 28
127.9715 520 22
140.9997 4552 198
141.0758 4468 194
142.0022 604 26
142.0798 496 21
143.9866 1180 51
149.0216 796 34
151.9769 344 14
167.0552 22948 999
168.0585 1900 82
174.951 2788 121
175.954 308 13
176.9458 444 19
189.9621 1300 56
192.9603 412 17
204.9614 11508 501
205.9651 1028 45
206.9569 1156 50
215.9417 1056 45
222.9716 2028 88
//
