ACCESSION: MSBNK-Eawag-EQ01155104
RECORD_TITLE: 4-Hydroxypropanolol-sulfate; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-0ab9-9500000000-2abc61efd0860a79a34f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.02
58.0651 C3H8N+ 1 58.0651 -0.31
60.0808 C3H10N+ 1 60.0808 0.28
72.0808 C4H10N+ 1 72.0808 -0.15
74.06 C3H8NO+ 1 74.06 -0.22
84.081 C5H10N+ 1 84.0808 2.76
86.0965 C5H12N+ 1 86.0964 0.9
98.0964 C6H12N+ 1 98.0964 -0.51
100.112 C6H14N+ 1 100.1121 -0.68
105.0336 C7H5O+ 1 105.0335 0.72
115.0545 C9H7+ 1 115.0542 2.05
116.107 C6H14NO+ 1 116.107 -0.19
117.0705 C9H9+ 1 117.0699 4.99
143.0856 C11H11+ 1 143.0855 0.57
145.0652 C10H9O+ 1 145.0648 2.54
153.07 C12H9+ 1 153.0699 0.66
157.0649 C11H9O+ 1 157.0648 0.76
159.0444 C10H7O2+ 1 159.0441 1.89
160.0517 C10H8O2+ 1 160.0519 -1.06
171.0805 C12H11O+ 1 171.0804 0.36
173.0597 C11H9O2+ 1 173.0597 -0.1
181.0651 C13H9O+ 1 181.0648 1.96
199.075 C13H11O2+ 1 199.0754 -1.83
276.1591 C16H22NO3+ 1 276.1594 -1.17
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
56.0495 6541169 417
58.0651 15665738 999
60.0808 716543.2 45
72.0808 8914492 568
74.06 5701354.5 363
84.081 747015.9 47
86.0965 463414.9 29
98.0964 1729241.8 110
100.112 3240253 206
105.0336 366636.7 23
115.0545 183342.2 11
116.107 7811210 498
117.0705 265654.2 16
143.0856 558869.4 35
145.0652 657960.3 41
153.07 824181.2 52
157.0649 942425.2 60
159.0444 672997.4 42
160.0517 233185.4 14
171.0805 1971785.9 125
173.0597 3554485.5 226
181.0651 580495.8 37
199.075 1823045.2 116
276.1591 187219 11
//
