MassBank Record: EA012607



 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA012607
RECORD_TITLE: 2-Aminosulfonyl-benzoic acid methyl ester; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$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: splash10-003u-9800000000-5bf87a3588425c180579 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0385 C4H5+ 1 53.0386 -1.07 65.0386 C5H5+ 1 65.0386 0.05 77.0385 C6H5+ 1 77.0386 -0.86 78.0339 C5H4N+ 1 78.0338 0.7 79.0541 C6H7+ 1 79.0542 -1.6 92.0256 C6H4O+ 1 92.0257 -1.15 92.0493 C6H6N+ 1 92.0495 -1.69 95.049 C6H7O+ 1 95.0491 -1.49 102.0336 C7H4N+ 1 102.0338 -2.41 105.0333 C7H5O+ 1 105.0335 -2.2 105.0446 C6H5N2+ 1 105.0447 -1.47 120.0203 C7H4O2+ 1 120.0206 -2.17 120.0442 C7H6NO+ 1 120.0444 -1.42 130.0398 C7H4N3+ 1 130.04 -1.26 135.0438 C8H7O2+ 1 135.0441 -1.89 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 53.0385 16331.2 206 65.0386 6150.8 77 77.0385 63471.2 802 78.0339 5727.8 72 79.0541 4845.4 61 92.0256 56417.9 713 92.0493 9034.2 114 95.049 7706.6 97 102.0336 11039.1 139 105.0333 3694.8 46 105.0446 33456 422 120.0203 7280.1 92 120.0442 6556.6 82 130.0398 79031 999 135.0438 13007.4 164 //