ACCESSION: MSBNK-Athens_Univ-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 water:methanol 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
//