ACCESSION: MSBNK-Eawag-EQ01155106
RECORD_TITLE: 4-Hydroxypropanolol-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-0a4i-9400000000-82ec112377994ab171c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.23
58.0651 C3H8N+ 1 58.0651 -0.05
72.0808 C4H10N+ 1 72.0808 0.28
74.0601 C3H8NO+ 1 74.06 0.6
84.0809 C5H10N+ 1 84.0808 1.12
91.0543 C7H7+ 1 91.0542 0.62
98.0969 C6H12N+ 2 98.0964 4.78
100.1122 C6H14N+ 1 100.1121 0.84
103.0545 C8H7+ 1 103.0542 2.39
105.0337 C7H5O+ 1 105.0335 2.32
115.0541 C9H7+ 1 115.0542 -1.46
116.1069 C6H14NO+ 1 116.107 -0.46
117.0701 C9H9+ 1 117.0699 2.25
128.0621 C10H8+ 1 128.0621 0.49
129.0702 C10H9+ 1 129.0699 2.16
131.0494 C9H7O+ 1 131.0491 1.65
141.0699 C11H9+ 1 141.0699 0.34
143.0494 C10H7O+ 1 143.0491 1.48
143.086 C11H11+ 1 143.0855 3.02
145.0649 C10H9O+ 1 145.0648 0.76
152.0626 C12H8+ 1 152.0621 3.46
153.07 C12H9+ 1 153.0699 0.56
155.061 C4H13NO3S+ 1 155.0611 -0.39
157.065 C11H9O+ 1 157.0648 1.15
159.0437 C10H7O2+ 1 159.0441 -2.23
160.0526 C10H8O2+ 1 160.0519 4.66
171.0443 C11H7O2+ 1 171.0441 1.3
173.0602 C11H9O2+ 1 173.0597 2.63
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
56.0495 6453243 464
58.0651 13866732 999
72.0808 3613251 260
74.0601 2854151 205
84.0809 900456.2 64
91.0543 140238.2 10
98.0969 209637 15
100.1122 1883546.9 135
103.0545 422441.2 30
105.0337 1175303 84
115.0541 1231620.6 88
116.1069 681526.1 49
117.0701 538965.3 38
128.0621 1532193.5 110
129.0702 201405.6 14
131.0494 624221.2 44
141.0699 222156.1 16
143.0494 155687.3 11
143.086 387925.5 27
145.0649 828589.2 59
152.0626 720108.1 51
153.07 827602 59
155.061 379110.8 27
157.065 478096.7 34
159.0437 286321.1 20
160.0526 163902.1 11
171.0443 148116.2 10
173.0602 499048.4 35
//
