ACCESSION: MSBNK-Eawag-EQ01162803
RECORD_TITLE: Lercanidipine; LC-ESI-QFT; MS2; CE: 45%; 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 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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 64-646
AC$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 11.139 min

MS$FOCUSED_ION: BASE_PEAK 132.9582
MS$FOCUSED_ION: PRECURSOR_M/Z 612.3068
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$SPLASH: splash10-0udi-1922000000-8d168705894b068f43e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  85.0883 C5H11N+ 1 85.0886 -3.4
  86.0965 C5H12N+ 1 86.0964 0.85
  91.0542 C7H7+ 1 91.0542 -0.43
  100.112 C6H14N+ 1 100.1121 -0.84
  117.0698 C9H9+ 1 117.0699 -0.33
  167.0854 C13H11+ 1 167.0855 -0.6
  226.0865 C14H12NO2+ 1 226.0863 0.88
  254.0803 C15H12NO3+ 1 254.0812 -3.32
  267.0881 C16H13NO3+ 1 267.089 -3.47
  268.0973 C16H14NO3+ 1 268.0968 1.85
  269.1047 C16H15NO3+ 1 269.1046 0.34
  280.2057 C20H26N+ 1 280.206 -0.92
  283.0713 C15H11N2O4+ 1 283.0713 -0.24
  298.0952 C16H14N2O4+ 1 298.0948 1.3
  298.216 C20H28NO+ 1 298.2165 -1.97
  301.0829 C15H13N2O5+ 1 301.0819 3.44
  315.0976 C16H15N2O5+ 1 315.0975 0.14
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  85.0883 7815.8 3
  86.0965 49222.3 23
  91.0542 209585.7 100
  100.112 2076868.9 999
  117.0698 61834.5 29
  167.0854 229247.9 110
  226.0865 30528.7 14
  254.0803 24962.9 12
  267.0881 35397.6 17
  268.0973 29179.7 14
  269.1047 99387.1 47
  280.2057 301640.3 145
  283.0713 48103.7 23
  298.0952 56892.2 27
  298.216 39746.7 19
  301.0829 25679.3 12
  315.0976 585140.7 281
//