ACCESSION: MSBNK-Eawag-EQ01152507
RECORD_TITLE: Paracetamol sulfate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-014i-9200000000-8859399031a3579c78ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 2.09
  55.0543 C4H7+ 1 55.0542 1.09
  65.0386 C5H5+ 1 65.0386 -0.34
  67.0417 C4H5N+ 1 67.0417 0.77
  80.0494 C5H6N+ 1 80.0495 -0.41
  81.0575 C5H7N+ 1 81.0573 2.55
  82.0651 C5H8N+ 1 82.0651 -0.69
  92.0494 C6H6N+ 1 92.0495 -0.66
  93.0335 C6H5O+ 1 93.0335 0.08
  93.057 C6H7N+ 1 93.0573 -2.77
  108.0445 C6H6NO+ 1 108.0444 1.13
  109.0521 C6H7NO+ 1 109.0522 -1.17
  110.06 C6H8NO+ 1 110.06 -0.16
  111.044 C6H7O2+ 1 111.0441 -0.49
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0387 16783.7 22
  55.0543 9186.6 12
  65.0386 739397 999
  67.0417 22226.1 30
  80.0494 141854.6 191
  81.0575 17612.4 23
  82.0651 57610.3 77
  92.0494 130989.2 176
  93.0335 158740.2 214
  93.057 46134.8 62
  108.0445 41077.4 55
  109.0521 55117 74
  110.06 230919.5 311
  111.044 79332 107
//