MassBank Record: EA017914



 Sulfadiazine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA017914
RECORD_TITLE: Sulfadiazine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$SPLASH: splash10-0a4i-1900000000-4b5c2f7e29a6399f475c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 92.0494 C6H6N+ 1 92.0495 -0.5 94.0651 C6H8N+ 1 94.0651 -0.38 96.0556 C4H6N3+ 1 96.0556 -0.56 108.0444 C6H6NO+ 1 108.0444 -0.19 156.0114 C6H6NO2S+ 1 156.0114 0.28 158.0018 C4H4N3O2S+ 1 158.0019 -0.4 174.0218 C6H8NO3S+ 1 174.0219 -0.81 185.082 C10H9N4+ 1 185.0822 -0.83 233.049 C10H9N4OS+ 1 233.0492 -0.55 251.0597 C10H11N4O2S+ 1 251.0597 0.03 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 92.0494 40496.3 109 94.0651 23044 62 96.0556 7558.3 20 108.0444 44563.7 120 156.0114 368080.1 999 158.0018 29512 80 174.0218 9255.2 25 185.082 7233.7 19 233.049 16101.8 43 251.0597 4154.3 11 //