ACCESSION: MSBNK-Eawag-EQ01155303
RECORD_TITLE: Phenylephrine 3-O-sulfate; LC-ESI-QFT; MS2; CE: 45%; 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 11553

CH$NAME: Phenylephrine 3-O-sulfate
CH$NAME: [3-[1-hydroxy-2-(methylamino)ethyl]phenyl] hydrogen sulfate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₃NO₅S
CH$EXACT_MASS: 247.0514435
CH$SMILES: CNCC(C1=CC(=CC=C1)OS(=O)(=O)O)O
CH$IUPAC: InChI=1S/C9H13NO5S/c1-10-6-9(11)7-3-2-4-8(5-7)15-16(12,13)14/h2-5,9-11H,6H2,1H3,(H,12,13,14)
CH$LINK: PUBCHEM CID:139600527
CH$LINK: INCHIKEY RNPCQQLCTVIPNU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 64880266

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-274
AC$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 1.038 min

MS$FOCUSED_ION: BASE_PEAK 144.9877
MS$FOCUSED_ION: PRECURSOR_M/Z 248.0587
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$SPLASH: splash10-0udi-0900000000-847fd199a9a05d27b510
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0544 C7H7+ 1 91.0542 1.54
  109.0648 C7H9O+ 1 109.0648 0.28
  119.0489 C8H7O+ 1 119.0491 -2.22
  121.0648 C8H9O+ 1 121.0648 0.39
  135.0676 C8H9NO+ 1 135.0679 -2.25
  150.0912 C9H12NO+ 1 150.0913 -0.71
  168.102 C9H14NO2+ 1 168.1019 0.49
  230.0481 C9H12NO4S+ 1 230.0482 -0.1
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  91.0544 47354.7 9
  109.0648 107486.8 21
  119.0489 62807.4 12
  121.0648 26807.8 5
  135.0676 64028.2 13
  150.0912 4911180.5 999
  168.102 12583.4 2
  230.0481 102937.4 20
//