ACCESSION: MSBNK-Eawag-EQ01156107
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-329
AC$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$SPLASH: splash10-0a6r-9700000000-f9d9ad77e6242d029ee3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -1.16
  53.0386 C4H5+ 1 53.0386 0.08
  55.0178 C3H3O+ 1 55.0178 -0.07
  55.0542 C4H7+ 1 55.0542 -0.16
  58.0651 C3H8N+ 1 58.0651 0.41
  65.0386 C5H5+ 1 65.0386 0.37
  77.0386 C6H5+ 1 77.0386 -0.13
  79.0542 C6H7+ 1 79.0542 0.17
  81.0334 C5H5O+ 1 81.0335 -0.77
  91.0542 C7H7+ 1 91.0542 -0.39
  93.07 C7H9+ 1 93.0699 0.97
  94.0413 C6H6O+ 1 94.0413 -0.39
  95.0491 C6H7O+ 1 95.0491 -0.05
  103.0542 C8H7+ 1 103.0542 -0.06
  107.0491 C7H7O+ 1 107.0491 -0.12
  115.0543 C9H7+ 1 115.0542 0.39
  121.0647 C8H9O+ 1 121.0648 -0.81
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.0229 662815.9 24
  53.0386 1855631.6 69
  55.0178 1047459.3 38
  55.0542 592262.2 22
  58.0651 1980314.1 73
  65.0386 384470.7 14
  77.0386 14811989 551
  79.0542 6925171 257
  81.0334 271858.5 10
  91.0542 5678977 211
  93.07 1717802.4 63
  94.0413 356415.1 13
  95.0491 5076944.5 188
  103.0542 5313717.5 197
  107.0491 26854638 999
  115.0543 1118959.4 41
  121.0647 1570061.6 58
//