MassBank Record: EA018510



 Sulfathiazole; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA018510
RECORD_TITLE: Sulfathiazole; LC-ESI-ITFT; MS2; CE: 45%; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$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 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: splash10-0a4i-2900000000-d12381393c6cd6606766 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 0.05 68.0494 C4H6N+ 1 68.0495 -0.67 80.0494 C5H6N+ 1 80.0495 -0.44 92.0495 C6H6N+ 1 92.0495 0.05 96.0443 C5H6NO+ 1 96.0444 -0.73 101.0167 C3H5N2S+ 1 101.0168 -0.55 108.0444 C6H6NO+ 1 108.0444 0.28 156.0114 C6H6NO2S+ 1 156.0114 0.09 190.0429 C9H8N3S+ 1 190.0433 -2.45 256.0212 C9H10N3O2S2+ 1 256.0209 1.11 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 65.0386 16014 68 68.0494 11861.9 50 80.0494 2717.2 11 92.0495 108892.3 466 96.0443 3267.1 14 101.0167 26858.8 115 108.0444 205683.3 881 156.0114 233096.7 999 190.0429 2859.5 12 256.0212 8279.9 35 //