ACCESSION: MSBNK-Eawag-EQ01153254
RECORD_TITLE: 5-Hydroxysulfapyridine; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0bt9-7900000000-a237177261bce349cbca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.03
  92.0506 C6H6N- 1 92.0506 0.07
  108.0329 C5H4N2O- 1 108.0329 -0.41
  108.0454 C6H6NO- 1 108.0455 -0.58
  109.0407 C5H5N2O- 1 109.0407 -0.25
  156.0125 C6H6NO2S- 1 156.0125 -0.11
  171.9951 C5H4N2O3S- 1 171.9948 1.72
  173.0719 C10H9N2O- 1 173.072 -1.02
  198.0674 C11H8N3O- 1 198.0673 0.58
  199.0758 C11H9N3O- 1 199.0751 3.58
  264.0448 C11H10N3O3S- 1 264.0448 0.03
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  63.9624 3774836.2 999
  92.0506 1681310.6 444
  108.0329 434962.1 115
  108.0454 166278 44
  109.0407 2055028 543
  156.0125 3284988.5 869
  171.9951 74907.4 19
  173.0719 111851.5 29
  198.0674 90142.1 23
  199.0758 140604.9 37
  264.0448 334493.6 88
//