ACCESSION: MSBNK-Eawag-EQ01156109
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-329
AC$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: splash10-0fb9-9000000000-5ff8bf0c202b695303c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.12
  51.0229 C4H3+ 1 51.0229 -0.42
  53.0386 C4H5+ 1 53.0386 -0.07
  55.0179 C3H3O+ 1 55.0178 0.35
  58.0652 C3H8N+ 1 58.0651 0.74
  65.0385 C5H5+ 1 65.0386 -0.69
  77.0385 C6H5+ 1 77.0386 -0.42
  78.0466 C6H6+ 1 78.0464 2.08
  79.0542 C6H7+ 1 79.0542 -0.6
  81.0335 C5H5O+ 1 81.0335 0.36
  89.0385 C7H5+ 1 89.0386 -0.71
  91.0542 C7H7+ 1 91.0542 -0.64
  94.0414 C6H6O+ 1 94.0413 0.91
  95.0491 C6H7O+ 1 95.0491 0.03
  102.0462 C8H6+ 1 102.0464 -1.79
  107.049 C7H7O+ 1 107.0491 -0.9
  115.0541 C9H7+ 1 115.0542 -0.93
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  50.0151 1344115.1 96
  51.0229 8105118.5 579
  53.0386 3041222 217
  55.0179 1974220.1 141
  58.0652 1157770.9 82
  65.0385 2591841.5 185
  77.0385 13970901 999
  78.0466 865782.7 61
  79.0542 1419789.6 101
  81.0335 516768.1 36
  89.0385 385817.1 27
  91.0542 2613958 186
  94.0414 681708.6 48
  95.0491 5167023.5 369
  102.0462 259230.5 18
  107.049 1946661.9 139
  115.0541 780637.9 55
//
