ACCESSION: MSBNK-Eawag-EQ00413453
RECORD_TITLE: Lacidipine; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-0gvk-1962000000-fd6f271e0c0db618daf7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 -0.07
  73.0659 C4H9O- 1 73.0659 -0.15
  101.0397 C8H5- 1 101.0397 -0.19
  103.0553 C8H7- 1 103.0553 -0.21
  113.0244 C5H5O3- 1 113.0244 -0.54
  117.0711 C9H9- 1 117.071 1.2
  147.0451 C9H7O2- 1 147.0452 -0.18
  178.0871 C10H12NO2- 1 178.0874 -1.42
  205.0896 C15H11N- 1 205.0897 -0.57
  206.0978 C15H12N- 1 206.0975 1.14
  217.0896 C16H11N- 1 217.0897 -0.54
  232.0764 C16H10NO- 1 232.0768 -1.76
  233.0849 C16H11NO- 1 233.0846 1.25
  234.0923 C16H12NO- 1 234.0924 -0.45
  236.1079 C16H14NO- 1 236.1081 -0.58
  246.0565 C16H8NO2- 1 246.0561 1.77
  247.0642 C16H9NO2- 1 247.0639 1.45
  250.1093 C13H16NO4- 1 250.1085 3.45
  260.0717 C17H10NO2- 1 260.0717 -0.16
  261.0795 C17H11NO2- 1 261.0795 -0.22
  262.0876 C17H12NO2- 1 262.0874 1
  278.118 C18H16NO2- 1 278.1187 -2.41
  280.1346 C18H18NO2- 1 280.1343 1.2
  306.0757 C18H12NO4- 1 306.0772 -4.96
  306.1139 C19H16NO3- 1 306.1136 1
  308.1293 C19H18NO3- 1 308.1292 0.2
  334.1081 C20H16NO4- 1 334.1085 -1.2
  352.1196 C20H18NO5- 1 352.119 1.5
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  57.0346 374196.5 127
  73.0659 457180.3 155
  101.0397 2030197.2 689
  103.0553 568119.2 193
  113.0244 1075752.4 365
  117.0711 328956.1 111
  147.0451 2939994.5 999
  178.0871 130559.5 44
  205.0896 519936.6 176
  206.0978 210669.8 71
  217.0896 247124.8 83
  232.0764 300342.5 102
  233.0849 377987.2 128
  234.0923 524286.7 178
  236.1079 151595.7 51
  246.0565 134522.2 45
  247.0642 64800.9 22
  250.1093 237818.7 80
  260.0717 207537.1 70
  261.0795 791650.4 269
  262.0876 866438.8 294
  278.118 617000.8 209
  280.1346 95753.4 32
  306.0757 106026.9 36
  306.1139 602871.8 204
  308.1293 439549.6 149
  334.1081 370919.2 126
  352.1196 194561.2 66
//
