MassBank Record: UF409935



 Sulfadimidin / sulfamethazin; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF409935
RECORD_TITLE: Sulfadimidin / sulfamethazin; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+Na]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4099

CH$NAME: Sulfadimidin / sulfamethazin CH$NAME: Sulfamethazine CH$NAME: 4-Amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H14N4O2S CH$EXACT_MASS: 278.0837 CH$SMILES: CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 CH$IUPAC: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 57-68-1 CH$LINK: CHEBI 102265 CH$LINK: KEGG D02436 CH$LINK: PUBCHEM CID:5327 CH$LINK: INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5136
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 15.526 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1308 MS$FOCUSED_ION: PRECURSOR_M/Z 301.073 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0a4j-0590000000-47a21930039c345e0211 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 127.0059 C3H6NNaOS+ 2 127.0062 -2.76 146.0687 C6H9N3Na+ 1 146.0689 -0.93 208.0176 C8H6N3O2S+ 1 208.0175 0.32 213.0802 C8H13N4OS+ 1 213.0805 -1.37 226.0285 C9H7N4NaS+ 1 226.0284 0.48 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 127.0059 4215.3 99 146.0687 28481.7 669 208.0176 42505.6 999 213.0802 2821.7 66 226.0285 4075.7 95 //