ACCESSION: MSBNK-Eawag-EQ00413452
RECORD_TITLE: Lacidipine; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-0a5a-0839300000-128bec7e81c0996182ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0658 C4H9O- 1 73.0659 -1.19
  101.0396 C8H5- 1 101.0397 -0.41
  113.0244 C5H5O3- 1 113.0244 -0.06
  117.0708 C9H9- 1 117.071 -1.48
  147.0451 C9H7O2- 1 147.0452 -0.18
  187.0975 C9H15O4- 1 187.0976 -0.58
  234.0921 C16H12NO- 1 234.0924 -1.36
  249.0794 C16H11NO2- 1 249.0795 -0.59
  250.1085 C13H16NO4- 1 250.1085 -0.09
  261.0799 C17H11NO2- 1 261.0795 1.42
  262.0873 C17H12NO2- 1 262.0874 -0.05
  266.1182 C17H16NO2- 1 266.1187 -1.55
  278.1186 C18H16NO2- 1 278.1187 -0.21
  280.1334 C18H18NO2- 1 280.1343 -3.38
  288.0668 C18H10NO3- 1 288.0666 0.65
  306.1137 C19H16NO3- 1 306.1136 0.5
  308.129 C19H18NO3- 1 308.1292 -0.79
  334.1084 C20H16NO4- 1 334.1085 -0.2
  352.1189 C20H18NO5- 1 352.119 -0.41
  380.1501 C22H22NO5- 1 380.1503 -0.53
  408.1818 C24H26NO5- 1 408.1816 0.35
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  73.0658 341914.4 78
  101.0396 840760.6 192
  113.0244 1358009.9 310
  117.0708 301071.8 68
  147.0451 4369183 999
  187.0975 800655.5 183
  234.0921 117586.7 26
  249.0794 85011.3 19
  250.1085 662244.9 151
  261.0799 299395.3 68
  262.0873 588910.7 134
  266.1182 307276.1 70
  278.1186 1178444.8 269
  280.1334 124536.5 28
  288.0668 221568.9 50
  306.1137 1269756.1 290
  308.129 1109224.4 253
  334.1084 1708096.2 390
  352.1189 1247274.1 285
  380.1501 3043730.8 695
  408.1818 2967277 678
//
