MassBank Record: EA015654



 Asulam; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA015654
RECORD_TITLE: Asulam; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [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 156

CH$NAME: Asulam CH$NAME: N-(4-aminophenyl)sulfonylcarbamic acid methyl ester CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H10N2O4S1 CH$EXACT_MASS: 230.0356 CH$SMILES: c1(S(NC(OC)=O)(=O)=O)ccc(N)cc1 CH$IUPAC: InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11) CH$LINK: CAS 3337-71-1 CH$LINK: PUBCHEM CID:18752 CH$LINK: INCHIKEY VGPYEHKOIGNJKV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 17707
AC$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 NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 229.0282 MS$FOCUSED_ION: PRECURSOR_M/Z 229.0289 MS$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$SPLASH: splash10-0002-0910000000-b7496aa90f126c9ef132 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 133.0412 C7H5N2O- 1 133.0407 3.26 197.0026 C7H5N2O3S- 1 197.0026 -0.24 229.0289 C8H9N2O4S- 1 229.0289 0.04 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 133.0412 6509.3 139 197.0026 46534 999 229.0289 6940.6 149 //