ACCESSION: MSBNK-Eawag-EA012407
RECORD_TITLE: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-004i-5900000000-840d1bdf0b141012825d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0289 C3H3N2+ 1 67.0291 -2.6
  68.9793 C3HS+ 1 68.9793 -0.11
  69.0083 C2HN2O+ 1 69.0083 0.01
  69.9871 C3H2S+ 1 69.9872 -0.32
  70.995 C3H3S+ 1 70.995 -0.25
  78.9848 CH3O2S+ 1 78.9848 0.04
  82.9949 C4H3S+ 1 82.995 -0.69
  83.0239 C3H3N2O+ 1 83.024 -0.47
  85.0105 C4H5S+ 1 85.0106 -1.85
  85.0398 C3H5N2O+ 1 85.0396 2.01
  86.9899 C3H3OS+ 1 86.9899 -0.48
  95.9902 C4H2NS+ 1 95.9902 -0.17
  97.9821 C4H2OS+ 1 97.9821 -0.07
  100.0508 C3H6N3O+ 1 100.0505 3.12
  107.99 C5H2NS+ 1 107.9902 -2.1
  110.9899 C5H3OS+ 1 110.9899 0.25
  111.0011 C4H3N2S+ 1 111.0011 -0.5
  123.9847 C5H2NOS+ 1 123.9852 -3.48
  125.977 C5H2O2S+ 1 125.977 -0.17
  126.9849 C5H3O2S+ 1 126.9848 0.89
  141.0005 C6H5O2S+ 1 141.0005 0.16
  141.0771 C5H9N4O+ 1 141.0771 -0.05
  143.9877 C5H4O3S+ 1 143.9876 0.65
  151.9802 C6H2NO2S+ 2 151.9801 1.02
  167.0563 C6H7N4O2+ 2 167.0564 -0.61
  174.9516 C5H3O3S2+ 1 174.9518 -1.16
  204.9625 C6H5O4S2+ 1 204.9624 0.5
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  67.0289 12096.2 7
  68.9793 20567.2 12
  69.0083 192189.6 113
  69.9871 187217.6 110
  70.995 22089.7 13
  78.9848 116901 68
  82.9949 23935.2 14
  83.0239 313759.3 185
  85.0105 52377.7 30
  85.0398 21631.1 12
  86.9899 40415 23
  95.9902 18590.1 10
  97.9821 542155.9 319
  100.0508 32098.5 18
  107.99 11123.6 6
  110.9899 62909.9 37
  111.0011 27787.2 16
  123.9847 38867.7 22
  125.977 1693492.3 999
  126.9849 35879.3 21
  141.0005 130404 76
  141.0771 85121.6 50
  143.9877 90902.6 53
  151.9802 10126.4 5
  167.0563 172383.1 101
  174.9516 47875.5 28
  204.9625 62112 36
//