ACCESSION: MSBNK-Eawag-EQ01152508
RECORD_TITLE: Paracetamol sulfate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-014i-9000000000-268cd89f8548203907cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.93
  65.0385 C5H5+ 1 65.0386 -0.57
  67.0417 C4H5N+ 1 67.0417 0.66
  80.0495 C5H6N+ 1 80.0495 0.16
  81.0574 C5H7N+ 1 81.0573 1.61
  82.0654 C5H8N+ 1 82.0651 3.4
  92.0493 C6H6N+ 1 92.0495 -2.4
  93.0335 C6H5O+ 1 93.0335 -0.08
  93.0574 C6H7N+ 1 93.0573 1.25
  108.0446 C6H6NO+ 1 108.0444 1.91
  109.0521 C6H7NO+ 1 109.0522 -0.96
  110.0602 C6H8NO+ 1 110.06 1.16
  111.0442 C6H7O2+ 1 111.0441 1.57
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  53.0385 39480.8 56
  65.0385 696229.2 999
  67.0417 28294.9 40
  80.0495 167147.2 239
  81.0574 11105.8 15
  82.0654 13324.8 19
  92.0493 42840.6 61
  93.0335 37858.9 54
  93.0574 56867 81
  108.0446 15357 22
  109.0521 42144.2 60
  110.0602 30419.1 43
  111.0442 15362.4 22
//