ACCESSION: MSBNK-Eawag-EQ00413455
RECORD_TITLE: Lacidipine; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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-2930000000-7b49b2cc54df650410d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 -0.47
  68.9981 C3HO2- 1 68.9982 -1.28
  73.0659 C4H9O- 1 73.0659 -0.36
  101.0396 C8H5- 1 101.0397 -0.49
  103.0552 C8H7- 1 103.0553 -0.73
  113.0243 C5H5O3- 1 113.0244 -0.6
  117.0707 C9H9- 1 117.071 -2
  119.0501 C8H7O- 1 119.0502 -1.28
  147.045 C9H7O2- 1 147.0452 -1.32
  178.0659 C13H8N- 1 178.0662 -2.04
  205.0894 C15H11N- 1 205.0897 -1.23
  206.0974 C15H12N- 1 206.0975 -0.56
  220.0765 C15H10NO- 1 220.0768 -1.12
  232.0765 C16H10NO- 1 232.0768 -1.04
  234.092 C16H12NO- 1 234.0924 -1.82
  246.0558 C16H8NO2- 1 246.0561 -0.83
  247.0641 C16H9NO2- 1 247.0639 0.96
  261.0795 C17H11NO2- 1 261.0795 -0.1
  262.0878 C17H12NO2- 1 262.0874 1.82
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.0346 777226.2 234
  68.9981 159007.4 48
  73.0659 199077.4 60
  101.0396 3306020.8 999
  103.0552 338795.7 102
  113.0243 170167.1 51
  117.0707 78095.3 23
  119.0501 114438.7 34
  147.045 155080.8 46
  178.0659 92758.4 28
  205.0894 215201.8 65
  206.0974 202073.9 61
  220.0765 83040.1 25
  232.0765 200292.9 60
  234.092 280390.5 84
  246.0558 462001.2 139
  247.0641 75050 22
  261.0795 91533.9 27
  262.0878 76993.8 23
//
