ACCESSION: MSBNK-Eawag-EQ01153404
RECORD_TITLE: O-Desarylranolazine; 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 11534
CH$NAME: O-Desarylranolazine
CH$NAME: 2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H27N3O3
CH$EXACT_MASS: 321.2052417
CH$SMILES: CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(CO)O
CH$IUPAC: InChI=1S/C17H27N3O3/c1-13-4-3-5-14(2)17(13)18-16(23)11-20-8-6-19(7-9-20)10-15(22)12-21/h3-5,15,21-22H,6-12H2,1-2H3,(H,18,23)
CH$LINK: PUBCHEM
CID:46781239
CH$LINK: INCHIKEY
LDEJNELBMSFPDJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
23976934
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-350
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.177 min
MS$FOCUSED_ION: BASE_PEAK 322.212
MS$FOCUSED_ION: PRECURSOR_M/Z 322.2125
MS$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: splash10-006y-7900000000-e0fb6e604c8db437f5d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.13
58.0651 C3H8N+ 1 58.0651 -0.05
70.0651 C4H8N+ 1 70.0651 -0.71
72.0443 C3H6NO+ 1 72.0444 -0.88
81.0335 C5H5O+ 1 81.0335 -0.39
82.0651 C5H8N+ 1 82.0651 0.05
84.0809 C5H10N+ 1 84.0808 2.03
86.06 C4H8NO+ 1 86.06 -0.77
97.0759 C5H9N2+ 1 97.076 -1.53
98.0838 C5H10N2+ 1 98.0838 -0.64
100.0756 C5H10NO+ 1 100.0757 -1.05
101.1074 C5H13N2+ 1 101.1073 0.96
111.0918 C6H11N2+ 1 111.0917 1.12
112.0998 C6H12N2+ 1 112.0995 2.37
113.1072 C6H13N2+ 1 113.1073 -0.73
118.0859 C5H12NO2+ 1 118.0863 -3.37
124.0994 C7H12N2+ 1 124.0995 -0.63
128.0946 C6H12N2O+ 1 128.0944 1.81
130.0862 C6H12NO2+ 1 130.0863 -0.6
134.0962 C9H12N+ 1 134.0964 -1.56
141.1022 C7H13N2O+ 1 141.1022 -0.63
143.1178 C7H15N2O+ 1 143.1179 -0.7
155.118 C8H15N2O+ 1 155.1179 0.89
158.1046 C7H14N2O2+ 1 158.105 -2.11
173.1285 C8H17N2O2+ 1 173.1285 0.3
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
56.0494 2112013.8 30
58.0651 3622986.5 51
70.0651 29346602 417
72.0443 573882.6 8
81.0335 407687.3 5
82.0651 927906.3 13
84.0809 893779.1 12
86.06 1338469.5 19
97.0759 3614707.2 51
98.0838 44133160 628
100.0756 12020464 171
101.1074 1607253 22
111.0918 632809.4 9
112.0998 675636.1 9
113.1072 5066750.5 72
118.0859 2010777.9 28
124.0994 405798.6 5
128.0946 1312208.6 18
130.0862 3947146.5 56
134.0962 900870.2 12
141.1022 551049.1 7
143.1178 70154816 999
155.118 573733.4 8
158.1046 2579644.8 36
173.1285 8107804.5 115
//
