ACCESSION: MSBNK-Eawag-EQ01156159
RECORD_TITLE: Tapentadol O-sulfate; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-014i-7900000000-dec27840fe56980bf3b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0396 C5H5- 1 65.0397 -0.8
  79.9573 O3S- 1 79.9574 -0.49
  91.0553 C7H7- 1 91.0553 -0.23
  92.0268 C6H4O- 1 92.0268 0.63
  93.0346 C6H5O- 1 93.0346 -0.18
  117.0348 C8H5O- 1 117.0346 1.5
  119.0502 C8H7O- 1 119.0502 -0.16
  131.0503 C9H7O- 1 131.0502 0.56
  133.066 C9H9O- 1 133.0659 1.05
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  65.0396 760129.1 137
  79.9573 2131159.5 386
  91.0553 1341715.5 243
  92.0268 219195.3 39
  93.0346 899528.4 163
  117.0348 376804.1 68
  119.0502 5503250.5 999
  131.0503 141053.5 25
  133.066 275571.3 50
//