ACCESSION: MSBNK-Eawag-EQ01153453
RECORD_TITLE: O-Desarylranolazine; LC-ESI-QFT; MS2; CE: 45%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-348
AC$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 3.166 min

MS$FOCUSED_ION: BASE_PEAK 146.9386
MS$FOCUSED_ION: PRECURSOR_M/Z 320.198
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$SPLASH: splash10-00di-1963000000-9d30faa2ec515078d78a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.96
  120.0819 C8H10N- 1 120.0819 0.25
  199.1087 C9H15N2O3- 1 199.1088 -0.63
  242.1662 C15H20N3- 1 242.1663 -0.23
  246.1607 C14H20N3O- 1 246.1612 -1.88
  260.1766 C15H22N3O- 1 260.1768 -0.95
  302.188 C17H24N3O2- 1 302.1874 1.82
  320.1981 C17H26N3O3- 1 320.198 0.31
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.0138 29812.6 166
  120.0819 179044.8 999
  199.1087 10497 58
  242.1662 18571.6 103
  246.1607 48823.6 272
  260.1766 78405.1 437
  302.188 17210.8 96
  320.1981 64612.4 360
//