ACCESSION: MSBNK-Eawag-EQ01162852
RECORD_TITLE: Lercanidipine; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]-
DATE: 2024.01.16
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11628

CH$NAME: Lercanidipine
CH$NAME: 5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₆H₄₁N₃O₆
CH$EXACT_MASS: 611.299536032
CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)CN(C)CCC(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC
CH$IUPAC: InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3
CH$LINK: CHEBI 135930
CH$LINK: PUBCHEM CID:65866
CH$LINK: INCHIKEY ZDXUKAKRHYTAKV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 59276

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 64-644
AC$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 11.150 min

MS$FOCUSED_ION: BASE_PEAK 100.9337
MS$FOCUSED_ION: PRECURSOR_M/Z 610.2923
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 3.11.2

PK$SPLASH: splash10-00di-2920101000-647dbc4042af0f3bd881
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0267 C6H4O- 1 92.0268 -0.16
  122.0247 C6H4NO2- 1 122.0248 -0.27
  164.0719 C9H10NO2- 1 164.0717 1.07
  208.0617 C10H10NO4- 1 208.0615 0.75
  224.0712 C14H10NO2- 1 224.0717 -2.39
  487.2601 C30H35N2O4- 1 487.2602 -0.17
  610.2921 C36H40N3O6- 1 610.2923 -0.22
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  92.0267 58989.7 272
  122.0247 216598.8 999
  164.0719 18735.8 86
  208.0617 48383.4 223
  224.0712 8975 41
  487.2601 27744.4 127
  610.2921 27674.5 127
//