MassBank Record: EA024801



 N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA024801
RECORD_TITLE: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE: 35%; 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 248

CH$NAME: N4-Acetylsulfadiazine CH$NAME: N-[4-(2-pyrimidinylsulfamoyl)phenyl]acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H12N4O3S CH$EXACT_MASS: 292.0630 CH$SMILES: c1nc(NS(c2ccc(cc2)NC(C)=O)(=O)=O)ncc1 CH$IUPAC: InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) CH$LINK: CAS 127-74-2 CH$LINK: PUBCHEM CID:64952 CH$LINK: INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 58478
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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$CHROMATOGRAPHY: RETENTION_TIME 3.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 293.0713 MS$FOCUSED_ION: PRECURSOR_M/Z 293.0703 MS$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$SPLASH: splash10-000j-0910000000-dea3c203e52094a39eff PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 93.0336 C6H5O+ 1 93.0335 1.17 94.0652 C6H8N+ 1 94.0651 0.58 96.0559 C4H6N3+ 1 96.0556 2.88 108.0444 C6H6NO+ 1 108.0444 0.18 118.0653 C8H8N+ 1 118.0651 1.39 134.0601 C8H8NO+ 1 134.06 0.45 136.0758 C8H10NO+ 1 136.0757 0.81 150.0547 C8H8NO2+ 1 150.055 -1.5 156.0115 C6H6NO2S+ 1 156.0114 0.86 158.0019 C4H4N3O2S+ 2 158.0019 0.48 162.0663 C8H8N3O+ 1 162.0662 0.87 198.022 C8H8NO3S+ 1 198.0219 0.5 227.0929 C12H11N4O+ 1 227.0927 0.89 251.0598 C10H11N4O2S+ 1 251.0597 0.31 275.0598 C12H11N4O2S+ 1 275.0597 0.32 293.0709 C12H13N4O3S+ 1 293.0703 2.26 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 93.0336 4272.8 11 94.0652 21819.6 56 96.0559 6819.9 17 108.0444 29206.3 75 118.0653 29842.2 77 134.0601 42380.5 109 136.0758 385106.6 999 150.0547 9509.3 24 156.0115 11316.2 29 158.0019 57428 148 162.0663 8933 23 198.022 340247.2 882 227.0929 83652 217 251.0598 13922.6 36 275.0598 76870.4 199 293.0709 25050.9 64 //