ACCESSION: MSBNK-Eawag-EA012411
RECORD_TITLE: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE: 60%; 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 124

CH$NAME: Thifensulfuron-methyl
CH$NAME: 3-[(4-methoxy-6-methyl-s-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₃N₅O₆S₂
CH$EXACT_MASS: 387.0307
CH$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$LINK: KEGG C10957
CH$LINK: PUBCHEM CID:73674
CH$LINK: INCHIKEY AHTPATJNIAFOLR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 66325
CH$LINK: COMPTOX DTXSID1024124

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 7.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 388.0375
MS$FOCUSED_ION: PRECURSOR_M/Z 388.038
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$SPLASH: splash10-014i-0920000000-06219c54d7a8fe86f427
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0083 C2HN2O+ 1 69.0083 -0.13
  69.9869 C3H2S+ 1 69.9872 -3.18
  73.0103 C3H5S+ 1 73.0106 -4.9
  78.9848 CH3O2S+ 1 78.9848 -0.47
  83.0239 C3H3N2O+ 1 83.024 -0.47
  85.0107 C4H5S+ 1 85.0106 0.38
  85.0397 C3H5N2O+ 1 85.0396 0.6
  86.9898 C3H3OS+ 1 86.9899 -1.63
  97.982 C4H2OS+ 1 97.9821 -1.09
  100.0505 C3H6N3O+ 1 100.0505 -0.68
  113.0056 C5H5OS+ 1 113.0056 0.69
  125.977 C5H2O2S+ 1 125.977 -0.09
  126.9845 C5H3O2S+ 1 126.9848 -2.18
  141.0005 C6H5O2S+ 1 141.0005 -0.05
  141.0771 C5H9N4O+ 1 141.0771 -0.26
  143.9875 C5H4O3S+ 1 143.9876 -0.39
  151.9799 C6H2NO2S+ 1 151.9801 -1.42
  167.0563 C6H7N4O2+ 2 167.0564 -0.61
  171.952 C5H2NO2S2+ 1 171.9521 -0.62
  174.9517 C5H3O3S2+ 1 174.9518 -0.47
  189.9627 C5H4NO3S2+ 1 189.9627 -0.17
  204.9623 C6H5O4S2+ 1 204.9624 -0.33
  215.9417 C6H2NO4S2+ 1 215.942 -1.19
  222.9728 C6H7O5S2+ 2 222.9729 -0.59
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  69.0083 58792 21
  69.9869 8033.4 2
  73.0103 4067.7 1
  78.9848 77205.1 27
  83.0239 242323 87
  85.0107 18464.6 6
  85.0397 20476.8 7
  86.9898 10401.9 3
  97.982 39826.5 14
  100.0505 45449.9 16
  113.0056 10640.1 3
  125.977 636497 228
  126.9845 13123.1 4
  141.0005 328549.3 118
  141.0771 818060.1 293
  143.9875 24347.8 8
  151.9799 8254.6 2
  167.0563 2780541 999
  171.952 9545.7 3
  174.9517 202942.7 72
  189.9627 81201.9 29
  204.9623 1360282 488
  215.9417 73782.3 26
  222.9728 12676.9 4
//