MassBank Record: EA018511



 Sulfathiazole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA018511
RECORD_TITLE: Sulfathiazole; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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: splash10-0a4l-6900000000-8b7994467e53f12a507d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0385 C5H5+ 1 65.0386 -0.56 68.0495 C4H6N+ 1 68.0495 -0.08 78.0338 C5H4N+ 1 78.0338 -0.71 80.0494 C5H6N+ 1 80.0495 -0.57 92.0495 C6H6N+ 1 92.0495 0.16 96.0444 C5H6NO+ 1 96.0444 -0.31 100.0088 C3H4N2S+ 1 100.009 -1.91 101.0168 C3H5N2S+ 1 101.0168 0.04 108.0444 C6H6NO+ 1 108.0444 0.28 110.0601 C6H8NO+ 1 110.06 0.27 156.0113 C6H6NO2S+ 1 156.0114 -0.61 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 65.0385 34900.4 167 68.0495 24146.4 115 78.0338 2122.5 10 80.0494 3800.2 18 92.0495 150413.4 721 96.0444 2699.1 12 100.0088 2789.1 13 101.0168 25110.2 120 108.0444 208130.6 999 110.0601 12944.8 62 156.0113 47400.6 227 //