ACCESSION: MSBNK-Eawag-EQ01156157
RECORD_TITLE: Tapentadol O-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-014i-1900000000-02e5ac45e0331c99bc09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0396 C5H5- 1 65.0397 -1.74
  79.9573 O3S- 1 79.9574 -0.39
  91.0554 C7H7- 1 91.0553 0.44
  92.0268 C6H4O- 1 92.0268 0.72
  93.0351 C6H5O- 1 93.0346 4.99
  105.0708 C8H9- 1 105.071 -1.39
  106.0424 C7H6O- 1 106.0424 0.22
  119.0502 C8H7O- 1 119.0502 0.03
  131.0502 C9H7O- 1 131.0502 -0.49
  132.0583 C9H8O- 1 132.0581 1.61
  133.0659 C9H9O- 1 133.0659 -0.21
  147.0816 C10H11O- 1 147.0815 0.57
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.0396 149410.6 5
  79.9573 4583226 176
  91.0554 219702.9 8
  92.0268 100370.5 3
  93.0351 104809.3 4
  105.0708 97079.9 3
  106.0424 113909.9 4
  119.0502 25997062 999
  131.0502 157475.9 6
  132.0583 261867.1 10
  133.0659 6679640 256
  147.0816 402047 15
//