ACCESSION: MSBNK-Eawag-EA012405
RECORD_TITLE: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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 7500
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$SPLASH: splash10-014i-0920000000-6f3ff862e92c675d0262
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0084 C2HN2O+ 1 69.0083 0.3
  69.9872 C3H2S+ 1 69.9872 -0.04
  78.9849 CH3O2S+ 1 78.9848 1.31
  83.0241 C3H3N2O+ 1 83.024 0.85
  85.0109 C4H5S+ 1 85.0106 2.5
  85.0397 C3H5N2O+ 1 85.0396 0.83
  86.9901 C3H3OS+ 1 86.9899 2.04
  97.9822 C4H2OS+ 1 97.9821 1.15
  100.0507 C3H6N3O+ 1 100.0505 1.52
  107.9899 C5H2NS+ 1 107.9902 -3.58
  110.9895 C5H3OS+ 1 110.9899 -3.71
  125.9771 C5H2O2S+ 1 125.977 0.78
  126.9851 C5H3O2S+ 1 126.9848 1.92
  141.0006 C6H5O2S+ 1 141.0005 0.73
  141.0772 C5H9N4O+ 1 141.0771 0.94
  143.9876 C5H4O3S+ 1 143.9876 0.37
  167.0564 C6H7N4O2+ 2 167.0564 0.53
  171.9523 C5H2NO2S2+ 1 171.9521 1.12
  174.9519 C5H3O3S2+ 1 174.9518 0.67
  189.9629 C5H4NO3S2+ 1 189.9627 0.99
  204.9625 C6H5O4S2+ 1 204.9624 0.45
  215.9423 C6H2NO4S2+ 1 215.942 1.59
  222.9727 C6H7O5S2+ 3 222.9729 -1.22
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  69.0084 131507.6 31
  69.9872 13129.8 3
  78.9849 121730.9 28
  83.0241 393679.5 93
  85.0109 41351.5 9
  85.0397 44347.7 10
  86.9901 23697.2 5
  97.9822 82074.9 19
  100.0507 79653.4 18
  107.9899 12846.2 3
  110.9895 16555.7 3
  125.9771 1031377.9 243
  126.9851 19538.2 4
  141.0006 501049.4 118
  141.0772 1278216.2 302
  143.9876 42981.4 10
  167.0564 4226158.3 999
  171.9523 17536 4
  174.9519 326900 77
  189.9629 134237.2 31
  204.9625 2099739.2 496
  215.9423 113825.7 26
  222.9727 34712.4 8
//