ACCESSION: MSBNK-Eawag-EQ01152509
RECORD_TITLE: Paracetamol sulfate; 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 11525

CH$NAME: Paracetamol sulfate
CH$NAME: Acetaminophen sulfate
CH$NAME: (4-acetamidophenyl) hydrogen sulfate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₉NO₅S
CH$EXACT_MASS: 231.0201434
CH$SMILES: CC(=O)NC1=CC=C(C=C1)OS(=O)(=O)O
CH$IUPAC: InChI=1S/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)
CH$LINK: CHEBI 32635
CH$LINK: PUBCHEM CID:83939
CH$LINK: INCHIKEY IGTYILLPRJOVFY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 75741

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-258
AC$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 1.646 min

MS$FOCUSED_ION: BASE_PEAK 132.9582
MS$FOCUSED_ION: PRECURSOR_M/Z 232.0274
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$SPLASH: splash10-014i-9000000000-f33559e0314cb15cf2ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.43
  54.0338 C3H4N+ 1 54.0338 -0.24
  65.0385 C5H5+ 1 65.0386 -0.57
  66.0465 C5H6+ 1 66.0464 1.48
  67.0417 C4H5N+ 1 67.0417 0.89
  80.0494 C5H6N+ 1 80.0495 -0.5
  81.0573 C5H7N+ 1 81.0573 0.2
  92.0496 C6H6N+ 1 92.0495 1.57
  93.0574 C6H7N+ 1 93.0573 1.41
  109.0526 C6H7NO+ 1 109.0522 3.52
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  53.0386 60900.9 161
  54.0338 9595.1 25
  65.0385 377468.3 999
  66.0465 17995.1 47
  67.0417 31423.6 83
  80.0494 134083.1 354
  81.0573 12898.5 34
  92.0496 11295.3 29
  93.0574 28812.3 76
  109.0526 22936.8 60
//