ACCESSION: MSBNK-BAFG-CSL2311108232
RECORD_TITLE: Urapidil; LC-ESI-QTOF; MS2; 35 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Urapidil
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₀H₂₉N₅O₃
CH$EXACT_MASS: 387.227
CH$SMILES: CN1C(=CC(=O)N(C1=O)C)NCCCN2CCN(CC2)C3=CC=CC=C3OC
CH$IUPAC: InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3
CH$LINK: CAS 34661-75-1
CH$LINK: INCHIKEY ICMGLRUYEQNHPF-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.76 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 388.2344
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0535-0890000000-02d8d0ab864ede45c0ba
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  70.0653 36.49 36
  141.0648 39.52 39
  150.0907 37.03 37
  162.0895 150.74 150
  168.0742 79.64 79
  175.0865 50.34 50
  189.1014 33.06 33
  190.1109 877.09 877
  191.1127 37.97 37
  193.1346 51.68 51
  196.1084 886.77 886
  203.1142 50.74 50
  205.1339 999 999
  219.1502 376.21 376
  231.1481 33.67 33
  233.1645 822.59 822
  247.1636 166.53 166
  388.2344 210.69 210
//