MassBank Record: EA024811



 N4-Acetylsulfadiazine; 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: EA024811
RECORD_TITLE: N4-Acetylsulfadiazine; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.6 min AC$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$SPLASH: splash10-001i-4900000000-cd6d9ee50b0325af577d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 0.05 92.0494 C6H6N+ 1 92.0495 -0.71 93.0335 C6H5O+ 1 93.0335 -0.12 93.0572 C6H7N+ 1 93.0573 -0.97 94.0651 C6H8N+ 1 94.0651 0.05 96.0557 C4H6N3+ 1 96.0556 0.38 106.0655 C7H8N+ 1 106.0651 3.43 108.0444 C6H6NO+ 1 108.0444 0.37 134.06 C8H8NO+ 2 134.06 0 136.076 C8H10NO+ 1 136.0757 1.91 156.0114 C6H6NO2S+ 1 156.0114 0.28 158.0022 C4H4N3O2S+ 2 158.0019 1.94 162.0663 C8H8N3O+ 1 162.0662 1 185.0823 C10H9N4+ 1 185.0822 0.63 198.0219 C8H8NO3S+ 1 198.0219 -0.46 227.0924 C12H11N4O+ 1 227.0927 -1.53 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 65.0386 39759.3 346 92.0494 6884.5 60 93.0335 9270.3 80 93.0572 2322.6 20 94.0651 5768.8 50 96.0557 25992.4 226 106.0655 2933.1 25 108.0444 42954.4 374 134.06 114593.1 999 136.076 4888.4 42 156.0114 4322.8 37 158.0022 4306.4 37 162.0663 4644.7 40 185.0823 9251.1 80 198.0219 4095.1 35 227.0924 5438.9 47 //