ACCESSION: MSBNK-Athens_Univ-AU234403
RECORD_TITLE: Sulfapyridine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2344

CH$NAME: Sulfapyridine
CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₁N₃O₂S
CH$EXACT_MASS: 249.0571976
CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1
CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
CH$LINK: CAS 144-83-2
CH$LINK: CHEBI 132842
CH$LINK: KEGG D02434
CH$LINK: PUBCHEM CID:5336
CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5145
CH$LINK: COMPTOX DTXSID3026067

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 3.708 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 268.1541
MS$FOCUSED_ION: PRECURSOR_M/Z 250.0645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-053r-0900000000-0d8b20776479da04db97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0446 C6H6NO+ 1 108.0444 1.64
  134.0587 C8H8NO+ 1 134.06 -9.73
  144.0801 C10H10N+ 2 144.0808 -4.5
  146.0595 C9H8NO+ 1 146.06 -3.55
  156.0103 C6H6NO2S+ 2 156.0114 -6.86
  157.0077 C5H5N2O2S+ 2 157.0066 7.11
  157.0741 C10H9N2+ 1 157.076 -12.02
  158.0064 C6H6NO2[34]S+ 1 158.0077 -8.51
  167.0593 C11H7N2+ 1 167.0604 -6.39
  168.0665 C11H8N2+ 1 168.0682 -10.37
  169.075 C11H9N2+ 1 169.076 -6.02
  172.0725 C11H10NO+ 1 172.0757 -18.44
  183.0778 C11H9N3+ 1 183.0791 -7.34
  184.086 C11H10N3+ 1 184.0869 -5.08
  185.089 C10[13]CH10N3+ 1 185.0908 -9.62
  186.0999 C11H12N3+ 1 186.1026 -14.21
  250.0631 C11H12N3O2S+ 1 250.0645 -5.3
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  108.0446 1240 14
  134.0587 1364 16
  144.0801 1756 20
  146.0595 800 9
  156.0103 57872 685
  157.0077 9060 107
  157.0741 804 9
  158.0064 3612 42
  167.0593 6188 73
  168.0665 2704 32
  169.075 1928 22
  172.0725 1168 13
  183.0778 3212 38
  184.086 84336 999
  185.089 11492 136
  186.0999 1624 19
  250.0631 1868 22
//