MassBank Record: EA017904



 Sulfadiazine; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA017904
RECORD_TITLE: Sulfadiazine; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0a4i-4900000000-337c5e4fc08cc648b85d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0385 C5H5+ 1 65.0386 -0.87 68.0495 C4H6N+ 1 68.0495 0.36 92.0495 C6H6N+ 1 92.0495 -0.06 94.0651 C6H8N+ 1 94.0651 -0.38 96.0556 C4H6N3+ 1 96.0556 -0.56 108.0444 C6H6NO+ 1 108.0444 -0.09 147.0352 C5H9NO2S+ 1 147.0349 2.31 156.0113 C6H6NO2S+ 1 156.0114 -0.29 158.0018 C4H4N3O2S+ 1 158.0019 -0.66 185.0821 C10H9N4+ 1 185.0822 -0.34 251.06 C10H11N4O2S+ 1 251.0597 0.94 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 65.0385 21360 77 68.0495 18761.8 68 92.0495 121107.3 441 94.0651 22036.7 80 96.0556 80904.3 295 108.0444 254383.2 928 147.0352 2613.7 9 156.0113 273791.2 999 158.0018 28907.1 105 185.0821 15425.9 56 251.06 21625.9 78 //