ACCESSION: MSBNK-Eawag-EQ01153203
RECORD_TITLE: 5-Hydroxysulfapyridine; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0pb9-2930000000-0b89454cead113717541
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0448 C4H5N2+ 1 81.0447 1.08
  92.0494 C6H6N+ 1 92.0495 -0.41
  93.0572 C6H7N+ 1 93.0573 -1.29
  94.065 C6H8N+ 1 94.0651 -1.02
  108.0444 C6H6NO+ 1 108.0444 -0.35
  109.0395 C5H5N2O+ 1 109.0396 -0.86
  110.0474 C5H6N2O+ 1 110.0475 -0.2
  111.0552 C5H7N2O+ 1 111.0553 -0.45
  140.0165 C6H6NOS+ 1 140.0165 0.63
  156.0113 C6H6NO2S+ 1 156.0114 -0.34
  173.0016 C5H5N2O3S+ 1 173.0015 0.6
  200.0819 C11H10N3O+ 1 200.0818 0.25
  202.098 C11H12N3O+ 1 202.0975 2.6
  266.0594 C11H12N3O3S+ 1 266.0594 0.22
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  81.0448 812387 20
  92.0494 19207074 482
  93.0572 5524679 138
  94.065 1003513.4 25
  108.0444 21758044 546
  109.0395 2214565.2 55
  110.0474 15774547 396
  111.0552 6953219 174
  140.0165 653962.4 16
  156.0113 39785520 999
  173.0016 2737521 68
  200.0819 31021686 778
  202.098 438533.7 11
  266.0594 3074369.5 77
//