ACCESSION: MSBNK-Eawag-EQ00413454
RECORD_TITLE: Lacidipine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4134
CH$NAME: Lacidipine
CH$NAME: 2,6-Dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester
CH$NAME: diethyl 2,6-dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C26H33NO6
CH$EXACT_MASS: 455.2307878
CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C=CC(=O)OC(C)(C)C)C(=O)OCC)C)C
CH$IUPAC: InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3
CH$LINK: CAS 103890-78-4
CH$LINK: PUBCHEM CID:68733
CH$LINK: INCHIKEY GKQPCPXONLDCMU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 61981
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-484
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.159 min
MS$FOCUSED_ION: BASE_PEAK 454.2235
MS$FOCUSED_ION: PRECURSOR_M/Z 454.2235
MS$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$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0udi-2960000000-3bb04d9d29aa9e856326
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0345 C3H5O- 1 57.0346 -0.81
  68.9981 C3HO2- 1 68.9982 -1.17
  73.0658 C4H9O- 1 73.0659 -1.09
  101.0396 C8H5- 1 101.0397 -0.49
  103.0552 C8H7- 1 103.0553 -0.8
  113.0244 C5H5O3- 1 113.0244 -0.4
  117.0708 C9H9- 1 117.071 -1.74
  119.0499 C8H7O- 1 119.0502 -2.69
  147.0452 C9H7O2- 1 147.0452 0.23
  149.0483 C8H7NO2- 1 149.0482 0.34
  178.0872 C10H12NO2- 1 178.0874 -0.99
  205.0899 C15H11N- 1 205.0897 0.85
  206.0979 C15H12N- 1 206.0975 1.66
  232.0768 C16H10NO- 1 232.0768 -0.12
  233.0846 C16H11NO- 1 233.0846 0.01
  234.0924 C16H12NO- 1 234.0924 -0.19
  246.0558 C16H8NO2- 1 246.0561 -1.02
  260.0714 C17H10NO2- 1 260.0717 -1.21
  261.0796 C17H11NO2- 1 261.0795 0.37
  262.0872 C17H12NO2- 1 262.0874 -0.39
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.0345 748455.5 227
  68.9981 226122.1 68
  73.0658 463824.8 140
  101.0396 3291322.5 999
  103.0552 879162.8 266
  113.0244 559867.8 169
  117.0708 154610.7 46
  119.0499 170627 51
  147.0452 942683.3 286
  149.0483 99733.9 30
  178.0872 90955.2 27
  205.0899 725984.7 220
  206.0979 307764.3 93
  232.0768 451024.4 136
  233.0846 333276.8 101
  234.0924 736026 223
  246.0558 599667.1 182
  260.0714 239299.7 72
  261.0796 405389 123
  262.0872 438812 133
//
