MassBank Record: EA012604



 2-Aminosulfonyl-benzoic acid methyl ester; 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: EA012604
RECORD_TITLE: 2-Aminosulfonyl-benzoic acid methyl ester; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$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 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: splash10-000j-0900000000-85ea958f386c63fdc008 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0385 C4H5+ 1 53.0386 -2.2 77.0386 C6H5+ 1 77.0386 0.3 79.0542 C6H7+ 1 79.0542 -0.97 92.0256 C6H4O+ 1 92.0257 -0.5 105.0447 C6H5N2+ 1 105.0447 -0.71 120.0443 C7H6NO+ 1 120.0444 -0.75 121.0284 C7H5O2+ 1 121.0284 -0.21 130.0398 C7H4N3+ 1 130.04 -1.41 135.044 C8H7O2+ 1 135.0441 -0.71 165.9958 C7H4NO2S+ 1 165.9957 0.27 184.006 C7H6NO3S+ 1 184.0063 -1.42 199.0058 C8H7O4S+ 1 199.006 -0.78 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 53.0385 4746 12 77.0386 20571.3 53 79.0542 10193.6 26 92.0256 2460.3 6 105.0447 9586.7 25 120.0443 13402.2 35 121.0284 2769.5 7 130.0398 42487.4 111 135.044 382126.7 999 165.9958 29496.8 77 184.006 79735.9 208 199.0058 252158.6 659 //