MassBank Record: EA012605



 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA012605
RECORD_TITLE: 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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: splash10-000i-2900000000-9d1788503352f3b4669f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0386 C4H5+ 1 53.0386 -0.12 77.0386 C6H5+ 1 77.0386 -0.35 78.0338 C5H4N+ 1 78.0338 -0.71 79.0542 C6H7+ 1 79.0542 -0.21 92.0255 C6H4O+ 1 92.0257 -1.37 92.0494 C6H6N+ 1 92.0495 -0.28 95.0488 C6H7O+ 1 95.0491 -3.27 105.0333 C7H5O+ 1 105.0335 -1.34 105.0446 C6H5N2+ 1 105.0447 -1.38 120.0203 C7H4O2+ 1 120.0206 -2.17 120.0443 C7H6NO+ 1 120.0444 -0.34 121.0283 C7H5O2+ 1 121.0284 -1.12 130.0399 C7H4N3+ 1 130.04 -0.95 135.044 C8H7O2+ 1 135.0441 -0.34 165.9957 C7H4NO2S+ 1 165.9957 -0.46 184.0063 C7H6NO3S+ 1 184.0063 -0.11 199.0049 C6H5N3O3S+ 1 199.0046 1.24 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 53.0386 14755.6 51 77.0386 53146.8 185 78.0338 3105.8 10 79.0542 20996.9 73 92.0255 15338.2 53 92.0494 10856.6 37 95.0488 5877.7 20 105.0333 8836.9 30 105.0446 26837 93 120.0203 9339.5 32 120.0443 36166.2 126 121.0283 5051 17 130.0399 83194.6 290 135.044 285797.7 999 165.9957 10406 36 184.0063 29688 103 199.0049 24914.2 87 //