MassBank Record: EA024810



 N4-Acetylsulfadiazine; 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: EA024810
RECORD_TITLE: N4-Acetylsulfadiazine; 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 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.6 min AC$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$SPLASH: splash10-001j-1900000000-7f054a3ea62f64b29473 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 0.67 92.0499 C6H6N+ 1 92.0495 4.28 93.0335 C6H5O+ 1 93.0335 -0.12 94.0653 C6H8N+ 1 94.0651 1.64 96.0557 C4H6N3+ 1 96.0556 0.69 108.0444 C6H6NO+ 1 108.0444 0.46 134.0601 C8H8NO+ 1 134.06 0.52 136.0757 C8H10NO+ 1 136.0757 0.36 150.0549 C8H8NO2+ 1 150.055 -0.23 156.0114 C6H6NO2S+ 1 156.0114 0.48 158.0019 C4H4N3O2S+ 2 158.0019 0.17 162.0663 C8H8N3O+ 1 162.0662 0.75 185.0823 C10H9N4+ 1 185.0822 0.63 198.0221 C8H8NO3S+ 1 198.0219 0.6 227.0927 C12H11N4O+ 1 227.0927 -0.25 293.0695 C12H13N4O3S+ 1 293.0703 -2.65 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 65.0386 9042.3 70 92.0499 3073.7 23 93.0335 7584.8 59 94.0653 2704.9 21 96.0557 33594.6 261 108.0444 50593.6 394 134.0601 128120.4 999 136.0757 21140.2 164 150.0549 6383.8 49 156.0114 11830.3 92 158.0019 11921.1 92 162.0663 15916.8 124 185.0823 4991.2 38 198.0221 45205.4 352 227.0927 21326.5 166 293.0695 9529.7 74 //