ACCESSION: MSBNK-Eawag-EQ01153407
RECORD_TITLE: O-Desarylranolazine; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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: splash10-0592-9000000000-3fe34aaf7e45d5d65b2f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.45
57.0337 C3H5O+ 1 57.0335 2.99
57.0574 C3H7N+ 1 57.0573 2.02
58.0651 C3H8N+ 1 58.0651 -0.44
67.0417 C4H5N+ 1 67.0417 0.89
68.0495 C4H6N+ 1 68.0495 0.04
69.0448 C3H5N2+ 1 69.0447 0.92
70.0651 C4H8N+ 1 70.0651 -0.27
71.0728 C4H9N+ 1 71.073 -1.82
72.0443 C3H6NO+ 1 72.0444 -1.94
72.0809 C4H10N+ 1 72.0808 1.76
82.0652 C5H8N+ 1 82.0651 0.52
83.0604 C4H7N2+ 1 83.0604 0.13
86.0602 C4H8NO+ 1 86.06 2.15
97.076 C5H9N2+ 1 97.076 -0.43
98.0839 C5H10N2+ 1 98.0838 0.06
100.0757 C5H10NO+ 1 100.0757 0.32
112.0992 C6H12N2+ 1 112.0995 -2.81
113.1075 C6H13N2+ 1 113.1073 1.9
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
56.0495 9547843 369
57.0337 799975.3 30
57.0574 1317037.9 50
58.0651 10293710 398
67.0417 687871.9 26
68.0495 2238824.2 86
69.0448 955579.1 36
70.0651 25814456 999
71.0728 718490.2 27
72.0443 514169.8 19
72.0809 807284 31
82.0652 2200543.5 85
83.0604 9089442 351
86.0602 1021782.9 39
97.076 10994700 425
98.0839 20884782 808
100.0757 2236650.2 86
112.0992 624902.9 24
113.1075 467593.1 18
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