MassBank Record: EA018505



 Sulfathiazole; 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: EA018505
RECORD_TITLE: Sulfathiazole; 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 185

CH$NAME: Sulfathiazole CH$NAME: 4-Amino-N-2-thiazolylbenzenesulfonamide CH$NAME: 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H9N3O2S2 CH$EXACT_MASS: 255.0136 CH$SMILES: c1(S(Nc2nccs2)(=O)=O)ccc(N)cc1 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: CHEBI 9337 CH$LINK: KEGG C11169 CH$LINK: PUBCHEM CID:5340 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5148
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 2.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 256.0215 MS$FOCUSED_ION: PRECURSOR_M/Z 256.0209 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: splash10-0a4l-6900000000-94d2498bc052ec461bc7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0385 C5H5+ 1 65.0386 -0.87 68.0494 C4H6N+ 1 68.0495 -0.82 78.0338 C5H4N+ 1 78.0338 -0.46 80.0493 C5H6N+ 1 80.0495 -1.94 92.0495 C6H6N+ 1 92.0495 -0.17 96.0445 C5H6NO+ 1 96.0444 1.56 101.0168 C3H5N2S+ 1 101.0168 0.04 108.0444 C6H6NO+ 1 108.0444 -0.28 110.06 C6H8NO+ 1 110.06 -0.82 120.0558 C6H6N3+ 1 120.0556 1.47 156.0113 C6H6NO2S+ 1 156.0114 -0.42 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 65.0385 44471.7 142 68.0494 29670.1 95 78.0338 4154.9 13 80.0493 6268 20 92.0495 209729.6 671 96.0445 8485.3 27 101.0168 36784.7 117 108.0444 311834.7 999 110.06 13952.2 44 120.0558 3657.8 11 156.0113 73569.1 235 //