ACCESSION: MSBNK-Eawag-EQ01155307
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-274
AC$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: splash10-052f-9800000000-3f54ac89758ff48cc0c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.59
56.0495 C3H6N+ 1 56.0495 1.18
57.0574 C3H7N+ 1 57.0573 2.36
65.0386 C5H5+ 1 65.0386 0.83
77.0386 C6H5+ 1 77.0386 -0.03
79.0543 C6H7+ 1 79.0542 0.37
80.0495 C5H6N+ 1 80.0495 0.45
80.062 C6H8+ 1 80.0621 -0.44
81.0699 C6H9+ 1 81.0699 0.26
90.0466 C7H6+ 1 90.0464 1.87
91.0542 C7H7+ 1 91.0542 -0.22
92.0494 C6H6N+ 1 92.0495 -0.41
94.0414 C6H6O+ 1 94.0413 0.42
94.0652 C6H8N+ 1 94.0651 0.61
95.0493 C6H7O+ 1 95.0491 1.32
103.0545 C8H7+ 1 103.0542 2.46
105.0449 H11NO3S+ 1 105.0454 -4.44
106.0648 C7H8N+ 1 106.0651 -2.78
107.0491 C7H7O+ 1 107.0491 -0.04
108.0573 C7H8O+ 1 108.057 2.66
109.0648 C7H9O+ 1 109.0648 -0.21
117.0575 C8H7N+ 2 117.0573 1.89
118.0651 C8H8N+ 1 118.0651 0.15
120.0446 C7H6NO+ 2 120.0444 1.92
120.0807 C8H10N+ 1 120.0808 -0.25
134.06 C8H8NO+ 1 134.06 -0.13
135.0677 C8H9NO+ 1 135.0679 -1.01
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
53.0387 35314.7 67
56.0495 47712.1 91
57.0574 36412.5 70
65.0386 150179 288
77.0386 59899.8 115
79.0543 124745.9 239
80.0495 21260.9 40
80.062 17872.3 34
81.0699 72644.4 139
90.0466 31209.7 60
91.0542 519468.9 999
92.0494 20289.9 39
94.0414 88747.3 170
94.0652 12649.4 24
95.0493 37579.3 72
103.0545 28305.6 54
105.0449 45677.7 87
106.0648 62971.6 121
107.0491 364619.6 701
108.0573 62036.2 119
109.0648 71999.9 138
117.0575 40835.4 78
118.0651 65568.6 126
120.0446 66199.1 127
120.0807 13764 26
134.06 218445.9 420
135.0677 137422.5 264
//
