ACCESSION: MSBNK-Eawag-EQ01155103
RECORD_TITLE: 4-Hydroxypropanolol-sulfate; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-06dj-9820000000-e907b93bab55c3d471dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.3
58.0651 C3H8N+ 1 58.0651 0.02
60.0808 C3H10N+ 1 60.0808 -0.04
72.0808 C4H10N+ 1 72.0808 -0.15
74.06 C3H8NO+ 1 74.06 -0.02
84.0806 C5H10N+ 1 84.0808 -1.6
86.0965 C5H12N+ 1 86.0964 0.37
98.0964 C6H12N+ 1 98.0964 0.19
100.1121 C6H14N+ 1 100.1121 0.54
116.107 C6H14NO+ 1 116.107 0.07
132.1022 C6H14NO2+ 2 132.1019 1.88
145.0648 C10H9O+ 1 145.0648 0.12
153.07 C12H9+ 1 153.0699 0.96
157.0647 C11H9O+ 1 157.0648 -0.69
159.0437 C10H7O2+ 1 159.0441 -1.94
171.0804 C12H11O+ 1 171.0804 -0.09
173.0598 C11H9O2+ 1 173.0597 0.43
181.0651 C13H9O+ 1 181.0648 1.88
199.0754 C13H11O2+ 1 199.0754 0.24
234.1128 C13H16NO3+ 2 234.1125 1.27
258.1494 C16H20NO2+ 1 258.1489 2.03
276.1595 C16H22NO3+ 1 276.1594 0.15
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
56.0495 3285765.8 184
58.0651 14089449 790
60.0808 930062.5 52
72.0808 8097420.5 454
74.06 4000599.2 224
84.0806 221624.8 12
86.0965 1976963.1 110
98.0964 3972417.2 222
100.1121 991407.1 55
116.107 17809386 999
132.1022 401197.6 22
145.0648 450968.7 25
153.07 158489.8 8
157.0647 888556.1 49
159.0437 376684.7 21
171.0804 1393466.1 78
173.0598 5397633 302
181.0651 617288.5 34
199.0754 5006964.5 280
234.1128 631702.4 35
258.1494 307455.7 17
276.1595 8101307 454
//
