ACCESSION: MSBNK-Eawag-EQ01153209
RECORD_TITLE: 5-Hydroxysulfapyridine; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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$SPLASH: splash10-0uyi-9000000000-db7e0fac041df5c8cccd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.85
52.0181 C3H2N+ 1 52.0182 -0.66
53.0024 C3HO+ 1 53.0022 3.84
53.026 C3H3N+ 1 53.026 -0.88
53.0385 C4H5+ 1 53.0386 -0.71
54.0338 C3H4N+ 1 54.0338 -0.45
55.0179 C3H3O+ 1 55.0178 1.87
55.0417 C3H5N+ 1 55.0417 0.87
65.0385 C5H5+ 1 65.0386 -0.46
66.034 C4H4N+ 1 66.0338 1.99
66.0465 C5H6+ 1 66.0464 2.17
76.0182 C5H2N+ 1 76.0182 0.05
80.0495 C5H6N+ 1 80.0495 -0.12
81.0448 C4H5N2+ 1 81.0447 0.33
82.0527 C4H6N2+ 1 82.0525 1.85
83.0367 C4H5NO+ 1 83.0366 1.94
92.0492 C6H6N+ 1 92.0495 -2.9
93.0574 C6H7N+ 1 93.0573 1.25
112.0395 C5H6NO2+ 1 112.0393 1.41
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
51.023 858806.4 70
52.0181 2247107 184
53.0024 312508.6 25
53.026 1000860.5 82
53.0385 2506091 205
54.0338 10704019 878
55.0179 671420.1 55
55.0417 1618328.1 132
65.0385 12168873 999
66.034 651204.2 53
66.0465 1253870.6 102
76.0182 912479.2 74
80.0495 4365399.5 358
81.0448 3011920.8 247
82.0527 1694782 139
83.0367 547947.9 44
92.0492 524422.8 43
93.0574 588017.2 48
112.0395 432731 35
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