MassBank Record: EA012603



 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA012603
RECORD_TITLE: 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE: 30%; 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 126

CH$NAME: 2-Aminosulfonyl-benzoic acid methyl ester CH$NAME: Methyl 2-(aminosulfonyl)benzoate CH$NAME: 2-sulfamoylbenzoic acid methyl ester CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H9NO4S CH$EXACT_MASS: 215.0252 CH$SMILES: COC(C1=C(S(=O)(N)=O)C=CC=C1)=O CH$IUPAC: InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12) CH$LINK: CAS 57683-71-3 CH$LINK: PUBCHEM CID:42546 CH$LINK: INCHIKEY VSOOBQALJVLTBH-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 38804
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) AC$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 4.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 199.0063 MS$FOCUSED_ION: PRECURSOR_M/Z 216.0325 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: splash10-0002-0900000000-66e53009a914958f9809 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0384 C6H5+ 1 77.0386 -2.81 130.0397 C7H4N3+ 1 130.04 -2.26 135.044 C8H7O2+ 1 135.0441 -0.71 142.9965 C3HN3O4+ 1 142.9962 2.26 165.9957 C7H4NO2S+ 1 165.9957 -0.46 184.0061 C7H6NO3S+ 1 184.0063 -0.76 199.0058 C8H7O4S+ 1 199.006 -0.94 216.0322 C8H10NO4S+ 1 216.0325 -1.6 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 77.0384 4488 6 130.0397 10107.7 14 135.044 149700.9 207 142.9965 8588.3 11 165.9957 17094.3 23 184.0061 84240.8 116 199.0058 720693.3 999 216.0322 29294.4 40 //