ACCESSION: MSBNK-Eawag-EQ01153206
RECORD_TITLE: 5-Hydroxysulfapyridine; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-00l6-9400000000-f55dcba21d6578c1a7fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 -0.59
55.0416 C3H5N+ 1 55.0417 -0.87
65.0385 C5H5+ 1 65.0386 -0.69
80.0494 C5H6N+ 1 80.0495 -0.6
81.0447 C4H5N2+ 1 81.0447 -0.14
82.0289 C4H4NO+ 1 82.0287 1.83
82.0525 C4H6N2+ 1 82.0525 -0.47
83.0367 C4H5NO+ 1 83.0366 1.48
83.0603 C4H7N2+ 1 83.0604 -0.79
92.0494 C6H6N+ 1 92.0495 -0.75
93.0572 C6H7N+ 1 93.0573 -0.8
94.0289 C5H4NO+ 1 94.0287 2.08
94.0653 C6H8N+ 1 94.0651 1.42
108.0444 C6H6NO+ 1 108.0444 -0.35
109.0395 C5H5N2O+ 1 109.0396 -1
110.0476 C5H6N2O+ 1 110.0475 1.6
110.0598 C6H8NO+ 1 110.06 -2.1
111.0553 C5H7N2O+ 1 111.0553 -0.11
112.0395 C5H6NO2+ 1 112.0393 1.47
145.0761 C9H9N2+ 1 145.076 0.42
155.0601 C10H7N2+ 1 155.0604 -1.84
172.0866 C10H10N3+ 1 172.0869 -1.67
183.0555 C11H7N2O+ 1 183.0553 1.41
199.074 C11H9N3O+ 1 199.074 -0.22
200.082 C11H10N3O+ 1 200.0818 1.01
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
54.0338 2179990.8 77
55.0416 1670695.6 59
65.0385 18656394 662
80.0494 4217331.5 149
81.0447 3805803 135
82.0289 823455.2 29
82.0525 16068646 570
83.0367 446355.8 15
83.0603 407595.7 14
92.0494 28136372 999
93.0572 6938178 246
94.0289 396308.7 14
94.0653 605923.2 21
108.0444 17449174 619
109.0395 395325.2 14
110.0476 8736936 310
110.0598 1365969.1 48
111.0553 5908072 209
112.0395 824215.1 29
145.0761 267081.1 9
155.0601 533245 18
172.0866 1250056.2 44
183.0555 2955971.8 104
199.074 1028794.6 36
200.082 3044806.5 108
//
