ACCESSION: MSBNK-Eawag-EQ01152556
RECORD_TITLE: Paracetamol sulfate; 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 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-256
AC$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 1.614 min

MS$FOCUSED_ION: BASE_PEAK 230.0127
MS$FOCUSED_ION: PRECURSOR_M/Z 230.0129
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$SPLASH: splash10-0a4i-0900000000-24a661f3287d2995114a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0349 C5H4N- 1 78.0349 -0.3
  79.9573 O3S- 1 79.9574 -0.87
  106.0296 C6H4NO- 1 106.0298 -2.56
  107.0376 C6H5NO- 1 107.0377 -0.31
  108.0454 C6H6NO- 1 108.0455 -0.58
  118.0299 C7H4NO- 1 118.0298 0.3
  132.0456 C8H6NO- 1 132.0455 0.83
  134.0249 C7H4NO2- 1 134.0248 0.8
  149.0484 C8H7NO2- 1 149.0482 0.98
  150.056 C8H8NO2- 1 150.0561 -0.43
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  78.0349 94715 4
  79.9573 1259762.9 63
  106.0296 67384.2 3
  107.0376 19854216 999
  108.0454 1312705.2 66
  118.0299 96772.9 4
  132.0456 374395.6 18
  134.0249 214324.4 10
  149.0484 125011.6 6
  150.056 5851507.5 294
//