ACCESSION: MSBNK-Eawag-EQ01156106
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-329
AC$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$SPLASH: splash10-0a4i-2900000000-dad6a3860946d3eba270
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.21
  55.0542 C4H7+ 1 55.0542 -0.57
  57.0698 C4H9+ 1 57.0699 -0.9
  58.0651 C3H8N+ 1 58.0651 -0.25
  77.0385 C6H5+ 1 77.0386 -1.12
  79.0542 C6H7+ 1 79.0542 -0.31
  91.0542 C7H7+ 1 91.0542 -0.72
  93.0698 C7H9+ 1 93.0699 -0.5
  95.0493 C6H7O+ 1 95.0491 1.48
  103.0541 C8H7+ 1 103.0542 -0.94
  107.0491 C7H7O+ 1 107.0491 -0.61
  115.0538 C9H7+ 1 115.0542 -3.98
  121.0647 C8H9O+ 1 121.0648 -0.75
  135.0809 C9H11O+ 1 135.0804 3.15
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0386 256574.5 4
  55.0542 1230901.6 23
  57.0698 348144.7 6
  58.0651 1922001.5 36
  77.0385 3354013.8 63
  79.0542 2985519.5 56
  91.0542 4023021 75
  93.0698 4516707.5 84
  95.0493 1616580 30
  103.0541 5314422.5 99
  107.0491 53097020 999
  115.0538 745298 14
  121.0647 12580325 236
  135.0809 839967.9 15
//