ACCESSION: MSBNK-Eawag-EQ01155102
RECORD_TITLE: 4-Hydroxypropanolol-sulfate; LC-ESI-QFT; MS2; CE: 30%; 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 11551
CH$NAME: 4-Hydroxypropanolol-sulfate
CH$NAME: 4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-yl hydrogen sulfate
CH$NAME: [4-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-yl] hydrogen sulfate
CH$NAME: HOPS
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H21NO6S
CH$EXACT_MASS: 355.1089584
CH$SMILES: CC(C)NCC(COC1=CC=C(C2=CC=CC=C21)OS(=O)(=O)O)O
CH$IUPAC: InChI=1S/C16H21NO6S/c1-11(2)17-9-12(18)10-22-15-7-8-16(23-24(19,20)21)14-6-4-3-5-13(14)15/h3-8,11-12,17-18H,9-10H2,1-2H3,(H,19,20,21)
CH$LINK: PUBCHEM
CID:135862
CH$LINK: INCHIKEY
ODCKICSDIPVTRM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
119654
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-384
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.203 min
MS$FOCUSED_ION: BASE_PEAK 356.1162
MS$FOCUSED_ION: PRECURSOR_M/Z 356.1162
MS$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: splash10-004i-2493000000-8aac38623a318edfa680
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.66
58.0651 C3H8N+ 1 58.0651 -0.44
60.0808 C3H10N+ 1 60.0808 0.09
72.0808 C4H10N+ 1 72.0808 0.06
74.0599 C3H8NO+ 1 74.06 -1.77
86.0963 C5H12N+ 1 86.0964 -1.58
98.0965 C6H12N+ 1 98.0964 0.42
116.107 C6H14NO+ 1 116.107 -0.13
132.1019 C6H14NO2+ 1 132.1019 -0.32
145.0647 C10H9O+ 1 145.0648 -0.93
157.0643 C11H9O+ 1 157.0648 -3.41
173.0597 C11H9O2+ 1 173.0597 -0.1
199.0752 C13H11O2+ 1 199.0754 -0.68
234.1124 C13H16NO3+ 2 234.1125 -0.16
258.1486 C16H20NO2+ 1 258.1489 -0.93
276.1594 C16H22NO3+ 1 276.1594 0.04
356.1165 C16H22NO6S+ 1 356.1162 0.72
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
56.0494 260068.4 5
58.0651 4344477.5 91
60.0808 475373.5 10
72.0808 2082530.1 43
74.0599 927026.2 19
86.0963 1059638.5 22
98.0965 2123140.8 44
116.107 17896844 377
132.1019 1217611.6 25
145.0647 247749.6 5
157.0643 154234.1 3
173.0597 1119522 23
199.0752 2338111.8 49
234.1124 620190.7 13
258.1486 858933.7 18
276.1594 47407420 999
356.1165 16446928 346
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