ACCESSION: MSBNK-Eawag-EQ01156103
RECORD_TITLE: Tapentadol O-sulfate; LC-ESI-QFT; MS2; CE: 45%; 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 11561

CH$NAME: Tapentadol O-sulfate
CH$NAME: [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] hydrogen sulfate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₃NO₄S
CH$EXACT_MASS: 301.1347792
CH$SMILES: CCC(C1=CC(=CC=C1)OS(=O)(=O)O)C(C)CN(C)C
CH$IUPAC: InChI=1S/C14H23NO4S/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(9-12)19-20(16,17)18/h6-9,11,14H,5,10H2,1-4H3,(H,16,17,18)
CH$LINK: PUBCHEM CID:78046278
CH$LINK: INCHIKEY HPEFZESOUVTBSA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 35805304

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-329
AC$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 4.219 min

MS$FOCUSED_ION: BASE_PEAK 302.1418
MS$FOCUSED_ION: PRECURSOR_M/Z 302.1421
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$SPLASH: splash10-00di-0490000000-4f06c82bee15011aebc7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.57
  58.0649 C3H8N+ 1 58.0651 -3.47
  83.0855 C6H11+ 1 83.0855 -0.49
  107.0491 C7H7O+ 1 107.0491 -0.4
  121.0647 C8H9O+ 1 121.0648 -0.5
  135.0804 C9H11O+ 1 135.0804 -0.01
  201.021 C14H3NO+ 2 201.0209 0.45
  222.1851 C14H24NO+ 1 222.1852 -0.51
  302.1418 C14H24NO4S+ 1 302.1421 -0.68
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  57.0699 373435.9 5
  58.0649 518207.8 7
  83.0855 413700.9 5
  107.0491 15022044 214
  121.0647 12922225 184
  135.0804 6390736 91
  201.021 910334 12
  222.1851 69978184 999
  302.1418 1824326.8 26
//