ACCESSION: MSBNK-BAFG-CSL2311108894
RECORD_TITLE: Nitrendipine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0v09-3900000000-09d0a5f2959fad28cba5
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  65.046 1.2 115
  67.0237 4.2 403
  74.0198 1.5 144
  75.0293 2.1 201
  76.0369 1.4 134
  77.043 7.3 701
  78.049 1.5 144
  86.0212 0.7 67
  87.026 1.4 134
  88.0323 1.2 115
  89.0417 5.1 489
  91.0583 0.8 76
  98.0209 0.6 57
  99.0254 1 96
  101.0402 1.3 124
  102.0486 1.8 172
  104.051 1.1 105
  106.065 0.6 57
  113.0385 2.4 230
  114.0433 1.3 124
  115.0547 6.3 605
  116.0473 0.5 48
  125.0412 0.5 48
  126.0479 3.6 345
  127.0548 4.7 451
  128.06 2.2 211
  137.0393 1.4 134
  138.0485 1.1 105
  139.0535 10.4 999
  140.0505 2.6 249
  141.0675 0.5 48
  150.0473 2.9 278
  151.0548 5.9 566
  152.0622 8.9 854
  153.0547 0.6 57
  154.0593 0.6 57
  163.0569 1 96
  164.0486 2.2 211
  166.0651 1.9 182
  167.073 1.1 105
  177.0548 0.7 67
  178.0663 1.1 105
  180.0812 1 96
//