ACCESSION: MSBNK-Eawag-EQ01153207
RECORD_TITLE: 5-Hydroxysulfapyridine; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-0159-9100000000-de32ff907ccda4806ac4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.026 C3H3N+ 1 53.026 -0.09
53.0385 C4H5+ 1 53.0386 -0.71
54.0338 C3H4N+ 1 54.0338 -0.38
55.0179 C3H3O+ 1 55.0178 1.04
55.0417 C3H5N+ 1 55.0417 0.94
56.0495 C3H6N+ 1 56.0495 0.71
65.0386 C5H5+ 1 65.0386 -0.34
66.0338 C4H4N+ 1 66.0338 0.25
66.0464 C5H6+ 1 66.0464 -0.02
77.0385 C6H5+ 1 77.0386 -0.62
80.0495 C5H6N+ 1 80.0495 0.16
81.0448 C4H5N2+ 1 81.0447 0.33
82.0286 C4H4NO+ 1 82.0287 -1.24
82.0525 C4H6N2+ 1 82.0525 -0.1
83.0367 C4H5NO+ 1 83.0366 1.57
92.0494 C6H6N+ 1 92.0495 -0.83
93.0573 C6H7N+ 1 93.0573 0.51
94.0288 C5H4NO+ 1 94.0287 0.94
108.0444 C6H6NO+ 1 108.0444 0.35
110.0476 C5H6N2O+ 1 110.0475 0.91
111.0552 C5H7N2O+ 1 111.0553 -0.52
112.0392 C5H6NO2+ 1 112.0393 -0.71
155.0605 C10H7N2+ 1 155.0604 1.11
156.0686 C10H8N2+ 1 156.0682 2.79
183.0555 C11H7N2O+ 1 183.0553 1.41
199.0741 C11H9N3O+ 1 199.074 0.24
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
53.026 634658.8 20
53.0385 700172.5 22
54.0338 6491170.5 208
55.0179 422218.4 13
55.0417 3838451.2 123
56.0495 424486.7 13
65.0386 31170878 999
66.0338 625293.2 20
66.0464 1188318.2 38
77.0385 408753.8 13
80.0495 9759142 312
81.0448 4623384 148
82.0286 677836.2 21
82.0525 11454175 367
83.0367 1026779.4 32
92.0494 8591539 275
93.0573 4641662 148
94.0288 1495724.9 47
108.0444 6033932 193
110.0476 1588064.4 50
111.0552 1732624.1 55
112.0392 2001513.4 64
155.0605 908498.3 29
156.0686 376987.9 12
183.0555 555025.4 17
199.0741 334030.5 10
//
