ACCESSION: MSBNK-Eawag-EQ01153204
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-292
AC$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$SPLASH: splash10-0lxx-6920000000-8dfbacc10f3de13c6664
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.69
  81.0449 C4H5N2+ 1 81.0447 1.83
  82.0288 C4H4NO+ 1 82.0287 0.44
  82.0526 C4H6N2+ 1 82.0525 1.02
  92.0495 C6H6N+ 1 92.0495 -0.08
  93.0573 C6H7N+ 1 93.0573 0.1
  94.0652 C6H8N+ 1 94.0651 0.44
  108.0444 C6H6NO+ 1 108.0444 -0.14
  109.0395 C5H5N2O+ 1 109.0396 -1.63
  110.0474 C5H6N2O+ 1 110.0475 -0.34
  111.0553 C5H7N2O+ 1 111.0553 -0.18
  140.0163 C6H6NOS+ 1 140.0165 -1.44
  156.0114 C6H6NO2S+ 1 156.0114 -0.15
  173.0018 C5H5N2O3S+ 1 173.0015 1.75
  183.0551 C11H7N2O+ 1 183.0553 -1.26
  200.0819 C11H10N3O+ 1 200.0818 0.48
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0385 1715211.5 53
  81.0449 2211157.5 68
  82.0288 379655.7 11
  82.0526 3329222.2 103
  92.0495 32074638 999
  93.0573 6684702.5 208
  94.0652 904128 28
  108.0444 27544712 857
  109.0395 2012413.4 62
  110.0474 18112682 564
  111.0553 6977109 217
  140.0163 601675.7 18
  156.0114 9115790 283
  173.0018 698233.8 21
  183.0551 635393.6 19
  200.0819 20530104 639
//