ACCESSION: MSBNK-Eawag-EQ01153252
RECORD_TITLE: 5-Hydroxysulfapyridine; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]-
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11532

CH$NAME: 5-Hydroxysulfapyridine
CH$NAME: Benzenesulfonamide, 4-amino-N-(5-hydroxy-2-pyridinyl)-
CH$NAME: 4-amino-N-(5-hydroxypyridin-2-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₁N₃O₃S
CH$EXACT_MASS: 265.0521122
CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=C(C=C2)O
CH$IUPAC: InChI=1S/C11H11N3O3S/c12-8-1-4-10(5-2-8)18(16,17)14-11-6-3-9(15)7-13-11/h1-7,15H,12H2,(H,13,14)
CH$LINK: PUBCHEM CID:148510
CH$LINK: INCHIKEY XMCHHHBDBWYWSU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 130913

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.551 min

MS$FOCUSED_ION: BASE_PEAK 264.0447
MS$FOCUSED_ION: PRECURSOR_M/Z 264.0448
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 3.15.1

PK$SPLASH: splash10-0bt9-0950000000-b6fbaaf1ea718be0d0c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.33
  92.0505 C6H6N- 1 92.0506 -0.34
  156.0125 C6H6NO2S- 1 156.0125 0.08
  173.0721 C10H9N2O- 1 173.072 0.3
  200.0827 C11H10N3O- 1 200.0829 -1.23
  264.0448 C11H10N3O3S- 1 264.0448 -0.09
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  63.9624 239456.8 18
  92.0505 190526.5 14
  156.0125 13147590 999
  173.0721 230061.3 17
  200.0827 56878.3 4
  264.0448 7596423 577
//