MassBank Record: EA024911



 N4-Acetylsulfathiazole; 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: EA024911
RECORD_TITLE: N4-Acetylsulfathiazole; 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 249

CH$NAME: N4-Acetylsulfathiazole CH$NAME: N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H11N3O3S2 CH$EXACT_MASS: 297.0242 CH$SMILES: c1(ccc(NC(=O)C)cc1)S(=O)(NC2=NC=CS2)=O CH$IUPAC: InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15) CH$LINK: CAS 127-76-4 CH$LINK: PUBCHEM CID:67183 CH$LINK: INCHIKEY KXNXWINFSDKMHD-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 60527
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.1 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 162.9914 MS$FOCUSED_ION: PRECURSOR_M/Z 298.0315 MS$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$SPLASH: splash10-001i-2900000000-07995052eb0924179ccf PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0385 C5H5+ 1 65.0386 -0.87 100.0092 C3H4N2S+ 1 100.009 2.49 101.0168 C3H5N2S+ 1 101.0168 -0.45 108.0445 C6H6NO+ 1 108.0444 0.65 134.06 C8H8NO+ 2 134.06 0 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 65.0385 8899.7 406 100.0092 2388.1 108 101.0168 3142.7 143 108.0445 8229.9 375 134.06 21890.5 999 //