ACCESSION: MSBNK-BAFG-CSL2311108893
RECORD_TITLE: Nitrendipine; LC-ESI-QTOF; MS2; 150 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$NAME: Nitrendipine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₈H₂₀N₂O₆
CH$EXACT_MASS: 360.1321
CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C
CH$IUPAC: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3
CH$LINK: CAS 39562-70-4
CH$LINK: INCHIKEY PVHUJELLJLJGLN-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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 12.373 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 361.1394
MS$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$SPLASH: splash10-0v09-4900000000-13e138731731aa0bb9e3
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  65.0441 1 109
  67.0239 4.1 450
  74.0216 1.7 186
  75.0283 2.3 252
  76.0356 1.2 131
  77.0429 7.9 867
  78.0375 1 109
  78.0506 0.8 87
  79.0565 0.4 43
  85.0095 0.5 54
  86.0188 1.1 120
  87.0269 2.1 230
  88.0346 0.8 87
  89.0416 4.9 537
  91.0551 0.7 76
  98.0189 0.8 87
  99.0233 0.9 98
  101.0395 1.3 142
  102.0478 2.7 296
  104.0512 0.8 87
  106.0665 0.4 43
  113.0391 3.1 340
  114.0367 0.6 65
  114.0496 0.7 76
  115.0554 4.5 494
  125.0371 0.8 87
  126.0469 4 439
  127.0543 3.3 362
  128.0623 1.7 186
  137.0408 1.3 142
  138.0448 1.1 120
  139.0543 9.1 999
  140.0507 2.7 296
  141.0627 0.5 54
  150.0462 3.4 373
  151.0543 5 548
  152.0626 8.3 911
  153.0564 0.5 54
  154.065 0.8 87
  163.0544 1.5 164
  164.0516 0.8 87
  166.0642 0.9 98
  167.0717 0.8 87
  177.0575 0.8 87
  178.0593 0.7 76
//