ACCESSION: MSBNK-Eawag-EA012412
RECORD_TITLE: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00or-2910000000-fcddc8c5a56658317f0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0292 C3H3N2+ 1 67.0291 1.87
  69.0083 C2HN2O+ 1 69.0083 -0.13
  69.9871 C3H2S+ 1 69.9872 -0.61
  70.9948 C3H3S+ 1 70.995 -2.64
  73.0104 C3H5S+ 1 73.0106 -2.98
  78.9848 CH3O2S+ 1 78.9848 -0.09
  82.9951 C4H3S+ 1 82.995 0.63
  83.024 C3H3N2O+ 1 83.024 -0.11
  85.0106 C4H5S+ 1 85.0106 -0.09
  85.0396 C3H5N2O+ 1 85.0396 -0.46
  86.9899 C3H3OS+ 1 86.9899 -0.25
  97.9821 C4H2OS+ 1 97.9821 0.03
  100.0506 C3H6N3O+ 1 100.0505 0.22
  107.9902 C5H2NS+ 1 107.9902 -0.52
  110.9899 C5H3OS+ 1 110.9899 -0.38
  111.0011 C4H3N2S+ 1 111.0011 -0.5
  113.0053 C5H5OS+ 1 113.0056 -1.97
  114.9846 C4H3O2S+ 1 114.9848 -1.89
  123.9852 C5H2NOS+ 1 123.9852 0.31
  125.977 C5H2O2S+ 1 125.977 -0.17
  126.9847 C5H3O2S+ 1 126.9848 -0.84
  141.0005 C6H5O2S+ 1 141.0005 -0.05
  141.0771 C5H9N4O+ 1 141.0771 -0.05
  143.9875 C5H4O3S+ 1 143.9876 -0.39
  151.9801 C6H2NO2S+ 2 151.9801 0.23
  167.0563 C6H7N4O2+ 2 167.0564 -0.61
  171.9517 C5H2NO2S2+ 1 171.9521 -2.6
  174.9518 C5H3O3S2+ 1 174.9518 -0.19
  189.9627 C5H4NO3S2+ 1 189.9627 -0.11
  204.9623 C6H5O4S2+ 1 204.9624 -0.18
  215.9419 C6H2NO4S2+ 1 215.942 -0.49
  325.9697 C8H2N6O7S+ 1 325.97 -0.86
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  67.0292 4937.1 3
  69.0083 95455.6 76
  69.9871 35097.4 28
  70.9948 6300.7 5
  73.0104 4099.6 3
  78.9848 94037.1 75
  82.9951 13727 11
  83.024 249896.6 200
  85.0106 27034.4 21
  85.0396 15243 12
  86.9899 23955.5 19
  97.9821 173200 139
  100.0506 35499.5 28
  107.9902 9026.8 7
  110.9899 21870.3 17
  111.0011 17181.9 13
  113.0053 5568 4
  114.9846 6940.6 5
  123.9852 20930.4 16
  125.977 1243418.4 999
  126.9847 23453.5 18
  141.0005 263631 211
  141.0771 258126 207
  143.9875 47918.8 38
  151.9801 14279.7 11
  167.0563 662098 531
  171.9517 4560 3
  174.9518 105160.9 84
  189.9627 31313.3 25
  204.9623 303371.9 243
  215.9419 25889.1 20
  325.9697 5193.8 4
//