MassBank Record: EA012612



 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA012612
RECORD_TITLE: 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE: 75%; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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 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: splash10-0043-6900000000-9961e83e6cf88cb17600 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0385 C4H5+ 1 53.0386 -1.07 77.0385 C6H5+ 1 77.0386 -0.47 79.0541 C6H7+ 1 79.0542 -1.22 92.0255 C6H4O+ 1 92.0257 -1.26 92.0494 C6H6N+ 1 92.0495 -1.15 95.0491 C6H7O+ 1 95.0491 -0.22 105.0336 C7H5O+ 1 105.0335 1.13 105.0446 C6H5N2+ 1 105.0447 -1.57 120.0204 C7H4O2+ 1 120.0206 -1.76 120.0442 C7H6NO+ 1 120.0444 -1.67 130.0399 C7H4N3+ 1 130.04 -0.87 135.0439 C8H7O2+ 1 135.0441 -1.08 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 53.0385 8288.1 231 77.0385 30788.7 859 79.0541 4451.1 124 92.0255 16519.5 461 92.0494 4742.9 132 95.0491 3802.5 106 105.0336 2670.5 74 105.0446 15174.6 423 120.0204 5074.1 141 120.0442 7827.3 218 130.0399 35795.4 999 135.0439 29884.4 834 //