ACCESSION: MSBNK-BAFG-CSL2311108897
RECORD_TITLE: Nitrendipine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0v09-1900000000-f470fafb97625d076b9c
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  42.0444 0.6 25
  65.0441 0.5 21
  67.0247 9.2 389
  74.0196 0.5 21
  75.0271 1.1 46
  76.0363 1.5 63
  77.0426 6.8 287
  78.0501 1.5 63
  79.0577 0.9 38
  80.0533 0.4 16
  88.0345 0.7 29
  89.0412 2.9 122
  91.0563 1.3 55
  92.0257 0.5 21
  93.0587 0.7 29
  94.0692 0.5 21
  101.0403 1.4 59
  102.0464 2.8 118
  103.0545 0.6 25
  104.0501 1.6 67
  105.0553 0.5 21
  106.0659 1.7 71
  113.0385 2.1 88
  114.04 0.5 21
  114.0483 0.9 38
  115.055 14.7 622
  116.0505 0.6 25
  117.0669 0.5 21
  122.0605 0.4 16
  125.0386 1 42
  126.0475 4.7 198
  127.0547 9.1 385
  128.0626 7.8 330
  129.0703 0.6 25
  130.066 1 42
  137.0415 0.9 38
  138.0491 1.7 71
  139.0551 17.7 749
  140.0521 9.2 389
  141.0687 3 126
  142.0607 0.8 33
  144.0781 0.8 33
  150.0472 2.9 122
  151.0545 8.6 364
  152.062 23.6 999
  153.0663 4.8 203
  154.0647 5.4 228
  155.0747 0.5 21
  162.0489 0.5 21
  163.0549 2.1 88
  164.0493 3 126
  165.0609 2.7 114
  166.0643 4.8 203
  167.0722 7.7 325
  168.0786 2.2 93
  177.0567 1.2 50
  178.0633 4.5 190
  179.0704 1.3 55
  180.0809 6.8 287
  181.0921 1.7 71
  182.0957 0.6 25
  190.0635 0.7 29
  194.0632 0.4 16
  208.0803 0.4 16
  209.0789 0.6 25
//