ACCESSION: MSBNK-Eawag-EQ01154003
RECORD_TITLE: Amlodipine metabolite M9; 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 11540

CH$NAME: Amlodipine metabolite M9
CH$NAME: 3-Ethyl 5-methyl 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate
CH$NAME: 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate
CH$NAME: Dehydroamlodipine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₃ClN₂O₅
CH$EXACT_MASS: 406.1295495
CH$SMILES: CCOC(=O)C1=C(C(=C(N=C1COCCN)C)C(=O)OC)C2=CC=CC=C2Cl
CH$IUPAC: InChI=1S/C20H23ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8H,4,9-11,22H2,1-3H3
CH$LINK: PUBCHEM CID:14271877
CH$LINK: INCHIKEY APZSGEHAFPIYQZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 19120916

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436
AC$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 6.888 min

MS$FOCUSED_ION: BASE_PEAK 407.1365
MS$FOCUSED_ION: PRECURSOR_M/Z 407.1368
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$SPLASH: splash10-000i-0090000000-efe8d133007ea125a805
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  251.0573 C15H9NO3+ 2 251.0577 -1.37
  258.0319 C14H9ClNO2+ 2 258.0316 0.98
  282.0758 C16H12NO4+ 2 282.0761 -0.94
  286.0266 C15H9ClNO3+ 2 286.0265 0.28
  318.053 C16H13ClNO4+ 2 318.0528 0.66
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  251.0573 3339951.8 5
  258.0319 71762248 119
  282.0758 3377152.5 5
  286.0266 602101504 999
  318.053 61600472 102
//