ACCESSION: MSBNK-Eawag-EQ01155105
RECORD_TITLE: 4-Hydroxypropanolol-sulfate; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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-f47e0045b8ac30231c5b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.02
58.0651 C3H8N+ 1 58.0651 -0.18
60.0807 C3H10N+ 1 60.0808 -1.05
72.0808 C4H10N+ 1 72.0808 0.28
74.0601 C3H8NO+ 1 74.06 0.39
84.0807 C5H10N+ 1 84.0808 -0.33
98.0962 C6H12N+ 1 98.0964 -2.3
100.1121 C6H14N+ 1 100.1121 0.16
105.0335 C7H5O+ 1 105.0335 0.14
115.0544 C9H7+ 1 115.0542 1.92
116.1071 C6H14NO+ 1 116.107 0.66
117.0702 C9H9+ 1 117.0699 2.45
128.0624 C10H8+ 1 128.0621 2.39
129.0701 C10H9+ 1 129.0699 1.45
131.0495 C9H7O+ 1 131.0491 2.47
141.0701 C11H9+ 1 141.0699 1.85
143.0494 C10H7O+ 1 143.0491 2.12
143.0859 C11H11+ 1 143.0855 2.7
145.0645 C10H9O+ 1 145.0648 -1.87
152.0618 C12H8+ 1 152.0621 -1.56
153.0698 C12H9+ 1 153.0699 -0.54
157.0645 C11H9O+ 1 157.0648 -2.15
159.0443 C10H7O2+ 1 159.0441 1.7
171.0447 C11H7O2+ 1 171.0441 3.71
171.0805 C12H11O+ 1 171.0804 0.18
173.0597 C11H9O2+ 1 173.0597 0.16
181.0654 C13H9O+ 1 181.0648 3.39
199.0761 C13H11O2+ 1 199.0754 3.92
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
56.0495 8002368.5 521
58.0651 15340091 999
60.0807 259452.6 16
72.0808 6447004.5 419
74.0601 4411727.5 287
84.0807 849744.9 55
98.0962 611044.2 39
100.1121 3189861.5 207
105.0335 902955.3 58
115.0544 480442.2 31
116.1071 2319043 151
117.0702 507077.5 33
128.0624 713076.3 46
129.0701 313735.1 20
131.0495 403484.2 26
141.0701 235918.2 15
143.0494 283371.7 18
143.0859 826515.4 53
145.0645 770764.4 50
152.0618 378935.1 24
153.0698 1215790.1 79
157.0645 598971.1 39
159.0443 377489.8 24
171.0447 331171.3 21
171.0805 1290907 84
173.0597 1442091.8 93
181.0654 560274.2 36
199.0761 356214.3 23
//
