ACCESSION: MSBNK-Eawag-EQ00413451
RECORD_TITLE: Lacidipine; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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: splash10-0a59-0419600000-473118aeea1cbd40c2af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  147.0452 C9H7O2- 1 147.0452 0.13
  187.0975 C9H15O4- 1 187.0976 -0.26
  250.1084 C13H16NO4- 1 250.1085 -0.21
  266.1187 C17H16NO2- 1 266.1187 0.06
  308.1291 C19H18NO3- 1 308.1292 -0.3
  334.1086 C20H16NO4- 1 334.1085 0.35
  380.149 C22H22NO5- 1 380.1503 -3.5
  408.1818 C24H26NO5- 1 408.1816 0.35
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  147.0452 454092.1 97
  187.0975 2312587.2 495
  250.1084 345204.3 74
  266.1187 473845.9 101
  308.1291 1246922.1 267
  334.1086 616364 132
  380.149 4294669.5 920
  408.1818 4659695.5 999
//
