ACCESSION: MSBNK-Eawag-EQ01153208
RECORD_TITLE: 5-Hydroxysulfapyridine; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-0159-9000000000-a7a19771808f65fed0ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0231 C4H3+ 1 51.0229 3.47
52.0181 C3H2N+ 1 52.0182 -1.91
53.0021 C3HO+ 1 53.0022 -1.92
53.0261 C3H3N+ 1 53.026 1.64
53.0385 C4H5+ 1 53.0386 -0.71
54.0338 C3H4N+ 1 54.0338 -0.38
55.0179 C3H3O+ 1 55.0178 1.87
55.0416 C3H5N+ 1 55.0417 -1.01
56.0495 C3H6N+ 1 56.0495 0.57
65.0386 C5H5+ 1 65.0386 -0.34
66.0337 C4H4N+ 1 66.0338 -2.64
66.0465 C5H6+ 1 66.0464 1.94
76.0181 C5H2N+ 1 76.0182 -1.55
77.0387 C6H5+ 1 77.0386 1.16
80.0494 C5H6N+ 1 80.0495 -0.41
81.0447 C4H5N2+ 1 81.0447 0.14
82.0525 C4H6N2+ 1 82.0525 -0.01
83.0367 C4H5NO+ 1 83.0366 1.94
92.0495 C6H6N+ 1 92.0495 0.66
93.0574 C6H7N+ 1 93.0573 0.68
94.0287 C5H4NO+ 1 94.0287 -0.11
108.0445 C6H6NO+ 1 108.0444 0.92
111.0556 C5H7N2O+ 1 111.0553 2.5
112.0393 C5H6NO2+ 1 112.0393 0.25
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
51.0231 334901.7 13
52.0181 1178398.9 47
53.0021 387863.1 15
53.0261 1145960.4 45
53.0385 2475299.2 99
54.0338 10405389 416
55.0179 908514.6 36
55.0416 4190468 167
56.0495 406507.8 16
65.0386 24970566 999
66.0337 1178839.5 47
66.0465 1591563.8 63
76.0181 535797.6 21
77.0387 466027.6 18
80.0494 8660729 346
81.0447 4244920 169
82.0525 4341846 173
83.0367 787338.5 31
92.0495 2283359.8 91
93.0574 2669307.2 106
94.0287 1135392.5 45
108.0445 1442971.1 57
111.0556 393030.7 15
112.0393 1337349.5 53
//
