MassBank Record: EA012813



 Metsulfuron-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: EA012813
RECORD_TITLE: Metsulfuron-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$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 7.1 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: splash10-05r3-9200000000-a57cccc3342750ca60c0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0385 C4H5+ 1 53.0386 -1.26 56.0494 C3H6N+ 1 56.0495 -0.81 57.0447 C2H5N2+ 1 57.0447 -0.78 58.0287 C2H4NO+ 1 58.0287 -0.69 69.0083 C2HN2O+ 1 69.0083 0.01 77.0386 C6H5+ 1 77.0386 -0.09 79.0543 C6H7+ 1 79.0542 1.18 83.024 C3H3N2O+ 1 83.024 0.13 90.0338 C6H4N+ 1 90.0338 0.05 92.0256 C6H4O+ 1 92.0257 -0.39 95.0491 C6H7O+ 1 95.0491 -0.75 105.0335 C7H5O+ 1 105.0335 -0.39 105.0447 C6H5N2+ 1 105.0447 -0.61 120.0204 C7H4O2+ 1 120.0206 -1.34 130.0399 C7H4N3+ 1 130.04 -0.49 135.044 C8H7O2+ 2 135.0441 -0.27 167.0563 C6H7N4O2+ 2 167.0564 -0.49 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 53.0385 1951.6 49 56.0494 13076.8 331 57.0447 1743.4 44 58.0287 11226.1 284 69.0083 19788.4 502 77.0386 39370.3 999 79.0543 3372.2 85 83.024 15650.5 397 90.0338 15919 403 92.0256 16518.7 419 95.0491 4586.6 116 105.0335 2133 54 105.0447 12488.3 316 120.0204 2794.6 70 130.0399 2355.2 59 135.044 15535.3 394 167.0563 9899.4 251 //