MassBank Record: AU101201



 Sulfaguanidine; LC-ESI-QTOF; MS2; CE: Ramp 18.5-27.8 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU101201
RECORD_TITLE: Sulfaguanidine; LC-ESI-QTOF; MS2; CE: Ramp 18.5-27.8 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: , Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1012

CH$NAME: Sulfaguanidine CH$NAME: 2-(4-aminophenyl)sulfonylguanidine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H10N4O2S CH$EXACT_MASS: 214.0524 CH$SMILES: c1cc(ccc1N)S(=O)(=O)NC(=N)N CH$IUPAC: InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11) CH$LINK: CAS 57-67-0 CH$LINK: PUBCHEM CID:5324 CH$LINK: INCHIKEY BRBKOPJOKNSWSG-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5133 CH$LINK: COMPTOX DTXSID1023609
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.5-27.8 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 2.1 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 215.0607 MS$FOCUSED_ION: PRECURSOR_M/Z 215.0597 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1
PK$SPLASH: splash10-0a4i-1900000000-95dc6d24a8e97c5bb432 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 60.0555 CH6N3+ 2 60.0556 -1.73 68.0492 C4H6N+ 1 68.0495 -4.49 108.045 C6H6NO+ 4 108.0444 5.27 110.061 C6H8NO+ 3 110.06 8.54 120.0566 C6H6N3+ 2 120.0556 8.47 122.0012 CH4N3O2S+ 3 122.0019 -5.36 156.0115 C6H6NO2S+ 3 156.0114 0.92 157.0139 C7HN4O+ 3 157.0145 -3.68 158.0102 C5H6N2O2S+ 1 158.0144 -26.96 173.0366 C6H9N2O2S+ 1 173.0379 -7.83 215.0609 C7H11N4O2S+ 1 215.0597 5.33 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 60.0555 2164 230 68.0492 464 49 108.045 568 60 110.061 324 34 120.0566 348 37 122.0012 344 36 156.0115 9368 999 157.0139 648 69 158.0102 364 38 173.0366 336 35 215.0609 640 68 //

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