ACCESSION: MSBNK-Eawag-EQ01153202
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-292
AC$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 2.562 min

MS$FOCUSED_ION: BASE_PEAK 266.0591
MS$FOCUSED_ION: PRECURSOR_M/Z 266.0594
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$SPLASH: splash10-066r-0790000000-1054a9f26a21fdae8d20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0494 C6H6N+ 1 92.0495 -1.16
  93.0574 C6H7N+ 1 93.0573 1
  94.0653 C6H8N+ 1 94.0651 1.5
  108.0444 C6H6NO+ 1 108.0444 -0.21
  109.0398 C5H5N2O+ 1 109.0396 1.17
  110.0474 C5H6N2O+ 1 110.0475 -0.9
  111.0554 C5H7N2O+ 1 111.0553 0.85
  140.016 C6H6NOS+ 1 140.0165 -3.19
  156.0113 C6H6NO2S+ 1 156.0114 -0.25
  173.0016 C5H5N2O3S+ 1 173.0015 0.43
  200.0819 C11H10N3O+ 1 200.0818 0.33
  266.0595 C11H12N3O3S+ 1 266.0594 0.45
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  92.0494 2734789.5 45
  93.0574 1724808.8 28
  94.0653 383218.2 6
  108.0444 4126986 68
  109.0398 1537412.4 25
  110.0474 4129297.5 68
  111.0554 2835637.5 47
  140.016 1085651.5 18
  156.0113 58908280 979
  173.0016 2433269.8 40
  200.0819 26834548 446
  266.0595 60097376 999
//