ACCESSION: MSBNK-Athens_Univ-AU368802
RECORD_TITLE: Thifensulfuron-methyl; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$SPLASH: splash10-014i-0910000000-41391927277ca3800486
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  141.0761 C4H13O5+ 5 141.0757 2.42
  167.0553 C5H11O6+ 7 167.055 1.79
  168.0576 C5[13]CH11O6+ 1 168.0585 -5.36
  169.06 C4[13]C2H11O6+ 1 169.0595 2.96
  204.9613 C4H3N3O3S2+ 6 204.961 1.54
  205.9655 C3[13]CH3N3O3S2+ 1 205.9626 14.08
  206.9576 C4H3N3O3S[34]S+ 1 206.9574 0.85
  221.9891 C6H8NO4S2+ 14 221.9889 0.64
  222.972 C12HNO2S+ 8 222.9723 -1.2
  247.9667 C5H4N4O4S2+ 7 247.9668 -0.76
  388.0373 C12H14N5O6S2+ 1 388.038 -1.87
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  141.0761 18980 95
  167.0553 199468 999
  168.0576 12556 62
  169.06 1188 5
  204.9613 18924 94
  205.9655 1772 9
  206.9576 1728 8
  221.9891 1244 6
  222.972 2308 11
  247.9667 1744 8
  388.0373 3380 16
//