MassBank Record: EA012406



 Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA012406
RECORD_TITLE: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE: 75%; 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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: splash10-00or-2910000000-2be3150f5b2980d87771 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0293 C3H3N2+ 1 67.0291 3.21 69.0083 C2HN2O+ 1 69.0083 0.16 69.9871 C3H2S+ 1 69.9872 -0.32 73.0104 C3H5S+ 1 73.0106 -2.84 78.9848 CH3O2S+ 1 78.9848 0.04 82.9949 C4H3S+ 1 82.995 -1.3 83.024 C3H3N2O+ 1 83.024 -0.23 85.0107 C4H5S+ 1 85.0106 0.15 85.0398 C3H5N2O+ 1 85.0396 1.89 86.9899 C3H3OS+ 1 86.9899 -0.25 95.9903 C4H2NS+ 1 95.9902 0.87 97.9821 C4H2OS+ 1 97.9821 0.54 100.0505 C3H6N3O+ 1 100.0505 0.02 107.99 C5H2NS+ 1 107.9902 -1.82 110.9899 C5H3OS+ 1 110.9899 -0.2 111.0012 C4H3N2S+ 1 111.0011 0.58 123.9851 C5H2NOS+ 1 123.9852 -0.82 125.977 C5H2O2S+ 1 125.977 -0.01 126.9847 C5H3O2S+ 1 126.9848 -1.39 141.0006 C6H5O2S+ 1 141.0005 0.59 141.0772 C5H9N4O+ 1 141.0771 0.52 143.9876 C5H4O3S+ 1 143.9876 0.37 151.9806 C6H2NO2S+ 3 151.9801 3.71 167.0563 C6H7N4O2+ 2 167.0564 -0.31 174.9518 C5H3O3S2+ 1 174.9518 -0.3 189.963 C5H4NO3S2+ 1 189.9627 1.47 204.9624 C6H5O4S2+ 1 204.9624 -0.03 215.9414 C6H2NO4S2+ 2 215.942 -2.85 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 67.0293 13610.8 7 69.0083 175262.7 91 69.9871 69955.7 36 73.0104 12503.1 6 78.9848 179743.6 94 82.9949 25615.6 13 83.024 408571.8 214 85.0107 62411.6 32 85.0398 33762.1 17 86.9899 58291.1 30 95.9903 13560.5 7 97.9821 256885.8 134 100.0505 67873.4 35 107.99 16913.5 8 110.9899 39210.1 20 111.0012 31354.6 16 123.9851 27649.9 14 125.977 1904078.5 999 126.9847 30451.7 15 141.0006 396035 207 141.0772 395947.5 207 143.9876 99080.7 51 151.9806 26295.6 13 167.0563 1031742.6 541 174.9518 161096.7 84 189.963 63122.1 33 204.9624 497996.2 261 215.9414 44725.9 23 //