ACCESSION: MSBNK-Athens_Univ-AU368804
RECORD_TITLE: Thifensulfuron-methyl; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 388.0382
MS$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$SPLASH: splash10-014i-0930000000-eb816a0561ba51c76ce1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
125.9762 C3N3OS+ 3 125.9757 4.14
126.9792 H3N2O4S+ 1 126.9808 -12.98
127.9715 C8S+ 3 127.9715 -0.5
140.9996 C4H3N3OS+ 6 140.9991 3.33
141.0764 C4H13O5+ 5 141.0757 4.31
142.0033 C7N3O+ 4 142.0036 -2.29
143.9861 C3H2N3O2S+ 4 143.9862 -0.71
149.0233 C8H5O3+ 7 149.0233 -0.27
167.0556 C5H11O6+ 7 167.055 3.48
168.0584 C4[13]CH11O6+ 1 168.0589 -3.21
174.9511 C3HN3O2S2+ 4 174.9505 3.56
189.9616 C3H2N4O2S2+ 6 189.9614 1.17
192.962 C5H5O4S2+ 7 192.9624 -1.83
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
215.9419 C6H2NO4S2+ 4 215.942 -0.55
222.9722 C12HNO2S+ 8 222.9723 -0.21
223.9731 C12O5+ 7 223.974 -4.05
224.9695 C12H3NS2+ 6 224.9701 -2.7
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
125.9762 5524 79
126.9792 524 7
127.9715 580 8
140.9996 3672 52
141.0764 12660 181
142.0033 408 5
143.9861 664 9
149.0233 856 12
167.0556 69712 999
168.0584 4756 68
174.9511 3228 46
189.9616 1884 26
192.962 528 7
204.9611 29088 416
205.964 2508 36
206.957 2712 38
215.9419 1468 21
222.9722 4560 65
223.9731 488 6
224.9695 504 7
//
