ACCESSION: MSBNK-Eawag-EQ01155356
RECORD_TITLE: Phenylephrine 3-O-sulfate; LC-ESI-QFT; MS2; CE: 90%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-272
AC$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 0.984 min

MS$FOCUSED_ION: BASE_PEAK 246.0441
MS$FOCUSED_ION: PRECURSOR_M/Z 246.0442
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$SPLASH: splash10-00di-3900000000-6f2652e3a778cba34fc3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0397 C5H5- 1 65.0397 -0.33
  77.0397 C6H5- 1 77.0397 0.39
  79.9574 O3S- 1 79.9574 -0.01
  81.0346 C5H5O- 1 81.0346 0.46
  93.0346 C6H5O- 1 93.0346 -0.34
  95.0503 C6H7O- 1 95.0502 0.26
  96.96 HO4S- 1 96.9601 -0.55
  105.0346 C7H5O- 1 105.0346 0.44
  106.0423 C7H6O- 1 106.0424 -0.86
  121.0295 C7H5O2- 1 121.0295 0.01
  122.0373 C7H6O2- 1 122.0373 -0.23
  123.0451 C7H7O2- 1 123.0452 -0.33
  166.0874 C9H12NO2- 1 166.0874 0.53
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  65.0397 88046.4 16
  77.0397 25714.6 4
  79.9574 1047044.8 201
  81.0346 42088.2 8
  93.0346 1554766.2 299
  95.0503 431858.7 83
  96.96 71488.2 13
  105.0346 223897.6 43
  106.0423 72736.1 13
  121.0295 5193138.5 999
  122.0373 1012555.6 194
  123.0451 556151.2 106
  166.0874 299565.2 57
//