MassBank Record: EA012411



 Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA012411
RECORD_TITLE: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE: 60%; 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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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: splash10-014i-0920000000-06219c54d7a8fe86f427 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 69.0083 C2HN2O+ 1 69.0083 -0.13 69.9869 C3H2S+ 1 69.9872 -3.18 73.0103 C3H5S+ 1 73.0106 -4.9 78.9848 CH3O2S+ 1 78.9848 -0.47 83.0239 C3H3N2O+ 1 83.024 -0.47 85.0107 C4H5S+ 1 85.0106 0.38 85.0397 C3H5N2O+ 1 85.0396 0.6 86.9898 C3H3OS+ 1 86.9899 -1.63 97.982 C4H2OS+ 1 97.9821 -1.09 100.0505 C3H6N3O+ 1 100.0505 -0.68 113.0056 C5H5OS+ 1 113.0056 0.69 125.977 C5H2O2S+ 1 125.977 -0.09 126.9845 C5H3O2S+ 1 126.9848 -2.18 141.0005 C6H5O2S+ 1 141.0005 -0.05 141.0771 C5H9N4O+ 1 141.0771 -0.26 143.9875 C5H4O3S+ 1 143.9876 -0.39 151.9799 C6H2NO2S+ 1 151.9801 -1.42 167.0563 C6H7N4O2+ 2 167.0564 -0.61 171.952 C5H2NO2S2+ 1 171.9521 -0.62 174.9517 C5H3O3S2+ 1 174.9518 -0.47 189.9627 C5H4NO3S2+ 1 189.9627 -0.17 204.9623 C6H5O4S2+ 1 204.9624 -0.33 215.9417 C6H2NO4S2+ 1 215.942 -1.19 222.9728 C6H7O5S2+ 2 222.9729 -0.59 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 69.0083 58792 21 69.9869 8033.4 2 73.0103 4067.7 1 78.9848 77205.1 27 83.0239 242323 87 85.0107 18464.6 6 85.0397 20476.8 7 86.9898 10401.9 3 97.982 39826.5 14 100.0505 45449.9 16 113.0056 10640.1 3 125.977 636497 228 126.9845 13123.1 4 141.0005 328549.3 118 141.0771 818060.1 293 143.9875 24347.8 8 151.9799 8254.6 2 167.0563 2780541 999 171.952 9545.7 3 174.9517 202942.7 72 189.9627 81201.9 29 204.9623 1360282 488 215.9417 73782.3 26 222.9728 12676.9 4 //