ACCESSION: MSBNK-Eawag-EQ01156156
RECORD_TITLE: Tapentadol O-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 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 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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-327
AC$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 4.230 min

MS$FOCUSED_ION: BASE_PEAK 300.1274
MS$FOCUSED_ION: PRECURSOR_M/Z 300.1275
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$SPLASH: splash10-014i-1900000000-1d3f6d03005b1739e74f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.9574 O3S- 1 79.9574 -0.11
  92.0268 C6H4O- 1 92.0268 0.88
  106.0423 C7H6O- 1 106.0424 -1.15
  119.0502 C8H7O- 1 119.0502 0.03
  133.0659 C9H9O- 1 133.0659 0.02
  134.0737 C9H10O- 1 134.0737 0.03
  135.082 C9H11O- 1 135.0815 3.44
  137.0241 C7H5O3- 1 137.0244 -2.23
  147.0818 C10H11O- 1 147.0815 1.5
  176.1081 C5H20O4S- 2 176.1088 -3.7
  199.0069 C8H7O4S- 2 199.0071 -0.54
  220.171 C14H22NO- 1 220.1707 1.19
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  79.9574 5072225.5 183
  92.0268 146642.1 5
  106.0423 105998.1 3
  119.0502 27667424 999
  133.0659 8272613.5 298
  134.0737 992193.8 35
  135.082 136988 4
  137.0241 124768.2 4
  147.0818 916548.2 33
  176.1081 109524 3
  199.0069 71783.3 2
  220.171 1392680.1 50
//