MassBank Record: EA012413



 Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA012413
RECORD_TITLE: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 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-5900000000-6a58e13b2b09a999e079 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 68.9793 C3HS+ 1 68.9793 -1.27 69.0083 C2HN2O+ 1 69.0083 -0.42 69.9872 C3H2S+ 1 69.9872 -0.04 70.995 C3H3S+ 1 70.995 0.18 78.9848 CH3O2S+ 1 78.9848 -0.09 82.9949 C4H3S+ 1 82.995 -1.3 83.024 C3H3N2O+ 1 83.024 -0.35 85.0107 C4H5S+ 1 85.0106 0.26 85.0397 C3H5N2O+ 1 85.0396 0.48 86.9899 C3H3OS+ 1 86.9899 -0.48 95.9901 C4H2NS+ 1 95.9902 -1.11 97.9821 C4H2OS+ 1 97.9821 0.03 100.0505 C3H6N3O+ 1 100.0505 -0.28 107.9906 C5H2NS+ 1 107.9902 3.64 110.9899 C5H3OS+ 1 110.9899 -0.11 111.0011 C4H3N2S+ 1 111.0011 -0.23 114.9847 C4H3O2S+ 1 114.9848 -1.36 123.985 C5H2NOS+ 1 123.9852 -1.14 125.977 C5H2O2S+ 1 125.977 -0.25 126.9848 C5H3O2S+ 1 126.9848 0.03 141.0005 C6H5O2S+ 1 141.0005 -0.19 141.0771 C5H9N4O+ 1 141.0771 0.02 143.9876 C5H4O3S+ 1 143.9876 0.16 151.98 C6H2NO2S+ 2 151.9801 -0.3 167.0563 C6H7N4O2+ 2 167.0564 -0.43 171.9518 C5H2NO2S2+ 1 171.9521 -1.96 174.9518 C5H3O3S2+ 1 174.9518 -0.19 189.9627 C5H4NO3S2+ 1 189.9627 0.15 204.9623 C6H5O4S2+ 1 204.9624 -0.33 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 68.9793 5251.3 4 69.0083 103314.4 96 69.9872 107840.1 100 70.995 10940 10 78.9848 66666.9 62 82.9949 10916.1 10 83.024 151239.5 140 85.0107 32662.4 30 85.0397 9281.1 8 86.9899 21266.9 19 95.9901 9013.3 8 97.9821 350038.9 325 100.0505 19776.7 18 107.9906 4699.7 4 110.9899 23343.6 21 111.0011 14072.2 13 114.9847 4060.6 3 123.985 19338.3 18 125.977 1072779.1 999 126.9848 9343.2 8 141.0005 76407.4 71 141.0771 52015.8 48 143.9876 46174.6 42 151.98 5292.6 4 167.0563 94286.1 87 171.9518 5139.5 4 174.9518 20147.9 18 189.9627 4652.2 4 204.9623 38329.6 35 //