ACCESSION: MSBNK-Eawag-EQ01156158
RECORD_TITLE: Tapentadol O-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-014i-2900000000-05a12b7e4602b8b636dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0397 C5H5- 1 65.0397 0.37
  79.9573 O3S- 1 79.9574 -0.3
  91.0553 C7H7- 1 91.0553 -0.14
  92.0268 C6H4O- 1 92.0268 -0.03
  93.0345 C6H5O- 1 93.0346 -0.83
  105.0707 C8H9- 1 105.071 -2.4
  106.0422 C7H6O- 1 106.0424 -1.58
  117.0346 C8H5O- 1 117.0346 -0.26
  119.0502 C8H7O- 1 119.0502 -0.1
  131.0502 C9H7O- 1 131.0502 -0.02
  132.0584 C9H8O- 1 132.0581 2.54
  133.0659 C9H9O- 1 133.0659 -0.21
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.0397 500727.8 32
  79.9573 3374061.5 219
  91.0553 1135747.1 73
  92.0268 205318.8 13
  93.0345 628461.1 40
  105.0707 55525.3 3
  106.0422 104633.7 6
  117.0346 196502.7 12
  119.0502 15355254 999
  131.0502 200121 13
  132.0584 114571.3 7
  133.0659 1882951 122
//