ACCESSION: MSBNK-Eawag-EQ01155357
RECORD_TITLE: Phenylephrine 3-O-sulfate; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-00di-4900000000-2c4c25b46987fc6d0e19
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0396 C5H5- 1 65.0397 -0.45
  79.9574 O3S- 1 79.9574 0.18
  92.027 C6H4O- 1 92.0268 2.79
  93.0346 C6H5O- 1 93.0346 -0.01
  95.0502 C6H7O- 1 95.0502 -0.87
  96.9601 HO4S- 1 96.9601 -0.32
  105.0346 C7H5O- 1 105.0346 0.15
  106.0424 C7H6O- 1 106.0424 0.22
  121.0295 C7H5O2- 1 121.0295 -0.12
  122.037 C7H6O2- 1 122.0373 -2.73
  132.0452 C8H6NO- 1 132.0455 -2.41
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0396 257011.9 49
  79.9574 884785.4 171
  92.027 25427.1 4
  93.0346 1280995.9 248
  95.0502 181577 35
  96.9601 53343.8 10
  105.0346 35874.8 6
  106.0424 67951.4 13
  121.0295 5149231.5 999
  122.037 66020 12
  132.0452 122843.7 23
//