ACCESSION: MSBNK-Eawag-EQ01156108
RECORD_TITLE: Tapentadol O-sulfate; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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: splash10-004i-9200000000-0a40aced17b02b5e49fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.19
51.0229 C4H3+ 1 51.0229 -0.57
53.0386 C4H5+ 1 53.0386 0.44
55.0179 C3H3O+ 1 55.0178 1.11
55.0542 C4H7+ 1 55.0542 -1.19
58.0651 C3H8N+ 1 58.0651 -0.97
65.0384 C5H5+ 1 65.0386 -2.1
77.0386 C6H5+ 1 77.0386 -0.33
78.0463 C6H6+ 1 78.0464 -0.85
79.0542 C6H7+ 1 79.0542 0.08
81.0335 C5H5O+ 1 81.0335 -0.48
89.0386 C7H5+ 1 89.0386 0.57
91.0542 C7H7+ 1 91.0542 -0.22
93.0698 C7H9+ 1 93.0699 -0.58
94.0411 C6H6O+ 1 94.0413 -2.25
95.0491 C6H7O+ 1 95.0491 -0.21
103.0543 C8H7+ 1 103.0542 0.54
107.0491 C7H7O+ 1 107.0491 -0.47
115.0544 C9H7+ 1 115.0542 1.52
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
50.0152 266145.7 13
51.0229 3502310.8 171
53.0386 2806871.8 137
55.0179 1977274.9 96
55.0542 258950.5 12
58.0651 1307370.4 64
65.0384 1321848.1 64
77.0386 20377896 999
78.0463 571720.2 28
79.0542 4652639 228
81.0335 506881.3 24
89.0386 400545.3 19
91.0542 4309392.5 211
93.0698 267383.2 13
94.0411 426908.7 20
95.0491 6734358.5 330
103.0543 1540094.9 75
107.0491 8443090 413
115.0544 1100855.8 53
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