MassBank Record: EA012414



 Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA012414
RECORD_TITLE: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE: 35%; 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 CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$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: splash10-014i-0900000000-b4faf0753a67d7536aeb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 141.0772 C5H9N4O+ 1 141.0771 0.52 167.0563 C6H7N4O2+ 2 167.0564 -0.13 204.9625 C6H5O4S2+ 1 204.9624 0.55 221.989 C6H8NO4S2+ 3 221.9889 0.47 356.0115 C11H10N5O5S2+ 1 356.0118 -0.81 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 141.0772 115993.8 13 167.0563 8793710.3 999 204.9625 34304.8 3 221.989 9379.3 1 356.0115 17685.2 2 //