ACCESSION: MSBNK-Eawag-EQ01155305
RECORD_TITLE: Phenylephrine 3-O-sulfate; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-0udl-2900000000-c01e451674489c924cfd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0572 C3H7N+ 1 57.0573 -0.98
62.0184 C2H6S+ 1 62.0185 -0.57
81.0697 C6H9+ 1 81.0699 -1.91
91.0542 C7H7+ 1 91.0542 -0.47
93.0698 C7H9+ 1 93.0699 -1.24
94.0416 C6H6O+ 1 94.0413 2.7
105.0696 C8H9+ 1 105.0699 -2.7
107.0491 C7H7O+ 1 107.0491 -0.69
108.0569 C7H8O+ 1 108.057 -0.31
109.0647 C7H9O+ 1 109.0648 -0.7
117.057 C8H7N+ 1 117.0573 -2.28
118.0649 C8H8N+ 1 118.0651 -1.98
119.0492 C8H7O+ 1 119.0491 0.48
121.0649 C8H9O+ 1 121.0648 0.83
122.0965 C8H12N+ 1 122.0964 0.73
132.0807 C9H10N+ 1 132.0808 -0.7
134.0599 C8H8NO+ 1 134.06 -0.92
135.0678 C8H9NO+ 1 135.0679 -0.45
149.0838 C9H11NO+ 1 149.0835 1.94
150.0913 C9H12NO+ 1 150.0913 -0.4
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
57.0572 57808.8 47
62.0184 58392.7 47
81.0697 79013.4 64
91.0542 624199 511
93.0698 37148.7 30
94.0416 16873.1 13
105.0696 13607.4 11
107.0491 94478.6 77
108.0569 28544.8 23
109.0647 541455.8 443
117.057 58882.3 48
118.0649 35414.1 29
119.0492 185652.2 152
121.0649 112749 92
122.0965 23957.7 19
132.0807 39330.6 32
134.0599 47062.4 38
135.0678 596521.2 488
149.0838 16294.7 13
150.0913 1219908.4 999
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