MassBank Record: EA012810



 Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA012810
RECORD_TITLE: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE: 45%; 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 128

CH$NAME: Metsulfuron-methyl CH$NAME: 2-[(4-methoxy-6-methyl-s-triazin-2-yl)carbamoylsulfamoyl]benzoic acid methyl ester CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H15N5O6S CH$EXACT_MASS: 381.0743 CH$SMILES: c1(c(cccc1)C(OC)=O)S(NC(Nc1nc(nc(n1)C)OC)=O)(=O)=O CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) CH$LINK: CAS 74223-64-6 CH$LINK: KEGG C10946 CH$LINK: PUBCHEM CID:52999 CH$LINK: INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 47883
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$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 7.1 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 382.0825 MS$FOCUSED_ION: PRECURSOR_M/Z 382.0816 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-e33d6680592b7436a359 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -1.17 69.0083 C2HN2O+ 1 69.0083 -0.13 83.0239 C3H3N2O+ 1 83.024 -0.83 120.0203 C7H4O2+ 1 120.0206 -2.67 135.044 C8H7O2+ 2 135.0441 -0.71 141.077 C5H9N4O+ 1 141.0771 -0.9 146.0228 H8N3O4S+ 2 146.023 -1.12 167.0563 C6H7N4O2+ 2 167.0564 -0.07 184.006 C7H6NO3S+ 2 184.0063 -1.42 199.0057 C8H7O4S+ 2 199.006 -1.14 209.9854 C8H4NO4S+ 1 209.9856 -0.69 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 56.0494 9760.8 16 69.0083 3535.5 5 83.0239 8333.2 13 120.0203 2221.8 3 135.044 67626 113 141.077 66437.5 111 146.0228 1877.6 3 167.0563 595932 999 184.006 9360.6 15 199.0057 108664.7 182 209.9854 17038.4 28 //