ACCESSION: MSBNK-Eawag-EQ01156105
RECORD_TITLE: Tapentadol O-sulfate; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0a4i-1900000000-9597b708dc2f552307b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0388 C4H5+ 1 53.0386 3.67
  55.0542 C4H7+ 1 55.0542 -0.5
  57.0698 C4H9+ 1 57.0699 -0.9
  58.0651 C3H8N+ 1 58.0651 -0.05
  77.0386 C6H5+ 1 77.0386 -0.13
  79.0542 C6H7+ 1 79.0542 -0.79
  83.0857 C6H11+ 1 83.0855 1.53
  91.0542 C7H7+ 1 91.0542 -0.55
  93.0698 C7H9+ 1 93.0699 -0.58
  95.0493 C6H7O+ 1 95.0491 1.88
  103.0542 C8H7+ 1 103.0542 -0.57
  107.0491 C7H7O+ 1 107.0491 -0.61
  115.0543 C9H7+ 1 115.0542 0.39
  121.0647 C8H9O+ 1 121.0648 -0.43
  135.0803 C9H11O+ 1 135.0804 -1.03
  187.0056 C7H7O4S+ 2 187.006 -1.88
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  53.0388 143827.2 2
  55.0542 1280829.5 24
  57.0698 238922.7 4
  58.0651 1706099.1 32
  77.0386 702942.7 13
  79.0542 771263.1 14
  83.0857 300516 5
  91.0542 1523879.9 28
  93.0698 3046800 57
  95.0493 477857.2 9
  103.0542 2209967 41
  107.0491 52868360 999
  115.0543 424726.3 8
  121.0647 21562884 407
  135.0803 3522613.5 66
  187.0056 824817.8 15
//