MassBank Record: UF409902



 Sulfadimidin / sulfamethazin; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF409902
RECORD_TITLE: Sulfadimidin / sulfamethazin; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
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
PUBLICATION: 
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: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal) AC$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 15.703 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1328 MS$FOCUSED_ION: PRECURSOR_M/Z 279.091 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$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$SPLASH: splash10-iz10000000-95b487899628a8694b93 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 80.0496 C5H6N+ 1 80.0495 1.11 81.0448 C4H5N2+ 1 81.0447 1.54 92.0495 C6H6N+ 1 92.0495 0.75 93.0574 C6H7N+ 1 93.0573 0.99 94.0649 C6H8N+ 1 94.0651 -2.09 95.0604 C5H7N2+ 1 95.0604 0.55 105.0448 C6H5N2+ 1 105.0447 0.37 107.0605 C6H7N2+ 1 107.0604 1.16 108.0445 C6H6NO+ 1 108.0444 0.89 110.0601 C6H8NO+ 1 110.06 0.89 120.0558 C6H6N3+ 1 120.0556 1.32 122.0715 C6H8N3+ 1 122.0713 1.67 123.0793 C6H9N3+ 1 123.0791 1.82 124.087 C6H10N3+ 1 124.0869 0.86 125.071 C6H9N2O+ 1 125.0709 0.87 149.0236 C8H5O3+ 2 149.0233 1.75 156.0116 C6H6NO2S+ 1 156.0114 1.34 186.0335 C6H8N3O2S+ 1 186.0332 1.63 196.0873 C12H10N3+ 1 196.0869 1.88 204.044 C12H4N4+ 1 204.043 4.73 213.1137 C12H13N4+ 1 213.1135 1.02 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 80.0496 31148.5 67 81.0448 13043.2 28 92.0495 439275.2 954 93.0574 15496.8 33 94.0649 2078.6 4 95.0604 53709.1 116 105.0448 2843.8 6 107.0605 26779.2 58 108.0445 398292 865 110.0601 32012.6 69 120.0558 4697.9 10 122.0715 18061.8 39 123.0793 13474 29 124.087 459743.3 999 125.071 28296.5 61 149.0236 17297.1 37 156.0116 8638.1 18 186.0335 10138.1 22 196.0873 13114.8 28 204.044 6543.1 14 213.1137 28396.6 61 //