ACCESSION: MSBNK-Eawag-EQ01155306
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-274
AC$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: splash10-052o-5900000000-cbeaccaa1ac344b6cd6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.54
57.0573 C3H7N+ 1 57.0573 0.08
65.0388 C5H5+ 1 65.0386 2.83
79.0543 C6H7+ 1 79.0542 0.56
81.0699 C6H9+ 1 81.0699 0.64
91.0542 C7H7+ 1 91.0542 -0.22
93.0701 C7H9+ 1 93.0699 2.61
94.0412 C6H6O+ 1 94.0413 -1.52
95.0494 C6H7O+ 1 95.0491 2.76
103.0542 C8H7+ 1 103.0542 0.17
105.0452 H11NO3S+ 1 105.0454 -1.6
106.0654 C7H8N+ 2 106.0651 2.62
107.0492 C7H7O+ 1 107.0491 0.1
107.0734 C7H9N+ 1 107.073 4.32
108.057 C7H8O+ 1 108.057 0.68
109.0648 C7H9O+ 1 109.0648 -0.07
117.0574 C8H7N+ 1 117.0573 0.85
118.0418 C8H6O+ 1 118.0413 4.08
118.0649 C8H8N+ 1 118.0651 -1.59
119.0495 C8H7O+ 1 119.0491 3.17
120.0446 C7H6NO+ 2 120.0444 1.85
120.0811 C8H10N+ 1 120.0808 2.92
121.0646 C8H9O+ 1 121.0648 -1.94
122.0961 C8H12N+ 1 122.0964 -2.52
132.0812 C9H10N+ 1 132.0808 3
134.0602 C8H8NO+ 2 134.06 1.13
135.0678 C8H9NO+ 1 135.0679 -0.33
150.0913 C9H12NO+ 1 150.0913 0.01
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
56.0494 41694.7 53
57.0573 80782.3 104
65.0388 13385.5 17
79.0543 43424.4 55
81.0699 108625.9 139
91.0542 775248.5 999
93.0701 39796.9 51
94.0412 43139.3 55
95.0494 14272.6 18
103.0542 36081.9 46
105.0452 20062.3 25
106.0654 28217.6 36
107.0492 188298.1 242
107.0734 23534.2 30
108.057 54070.7 69
109.0648 399564.1 514
117.0574 60062.1 77
118.0418 25331.5 32
118.0649 61580.6 79
119.0495 83733.1 107
120.0446 44215.9 56
120.0811 13910.1 17
121.0646 68201.6 87
122.0961 12255.9 15
132.0812 21166 27
134.0602 135104.1 174
135.0678 514421.1 662
150.0913 296314.3 381
//
