MassBank Record: EA017905



 Sulfadiazine; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA017905
RECORD_TITLE: Sulfadiazine; LC-ESI-ITFT; MS2; CE: 60%; 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 179

CH$NAME: Sulfadiazine CH$NAME: 4-amino-N-(2-pyrimidinyl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H10N4O2S CH$EXACT_MASS: 250.0524 CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2 CH$IUPAC: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) CH$LINK: CAS 68-35-9 CH$LINK: CHEBI 9328 CH$LINK: KEGG C07658 CH$LINK: PUBCHEM CID:5215 CH$LINK: INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5026
AC$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$MASS_SPECTROMETRY: RESOLUTION 7500 AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 251.0602 MS$FOCUSED_ION: PRECURSOR_M/Z 251.0597 MS$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$SPLASH: splash10-0a4l-8900000000-63cd0dba3c4894d64ae1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 -0.1 68.0494 C4H6N+ 1 68.0495 -0.67 78.034 C5H4N+ 1 78.0338 2.75 80.0493 C5H6N+ 1 80.0495 -2.07 92.0494 C6H6N+ 1 92.0495 -0.39 93.0575 C6H7N+ 1 93.0573 1.93 94.0648 C6H8N+ 1 94.0651 -3.25 96.0447 C5H6NO+ 1 96.0444 3.64 96.0556 C4H6N3+ 1 96.0556 -0.56 108.0443 C6H6NO+ 1 108.0444 -0.46 110.0601 C6H8NO+ 1 110.06 0.09 156.0112 C6H6NO2S+ 1 156.0114 -1 158.0018 C4H4N3O2S+ 1 158.0019 -0.53 185.0822 C10H9N4+ 1 185.0822 0.04 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 65.0386 43671.8 164 68.0494 27745.5 104 78.034 4387.7 16 80.0493 4755.4 17 92.0494 178697.2 673 93.0575 4047.2 15 94.0648 10131.8 38 96.0447 6170.4 23 96.0556 83524.3 315 108.0443 264870.4 999 110.0601 12975.3 48 156.0112 63269.4 238 158.0018 12484.8 47 185.0822 14471.5 54 //