MassBank Record: EA018561



 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: EA018561
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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$FOCUSED_ION: BASE_PEAK 254.0056 MS$FOCUSED_ION: PRECURSOR_M/Z 254.0063 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: splash10-0a4j-9800000000-f53d35a00a8692390b26 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.9625 O2S- 1 63.9624 0.33 92.0503 C6H6N- 1 92.0506 -3.29 97.9942 C3H2N2S- 1 97.9944 -2.53 156.0126 C6H6NO2S- 1 156.0125 0.88 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 63.9625 5960.3 165 92.0503 5787.1 160 97.9942 26007.5 720 156.0126 36037.3 999 //