ACCESSION: MSBNK-BAFG-CSL2311108889
RECORD_TITLE: Nitrendipine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0gdr-0900000000-812aa55485494a6cab07
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  67.0237 10.4 390
  75.0283 0.8 30
  76.0379 1.2 45
  77.0428 5.1 191
  78.0494 1.1 41
  79.0581 0.6 22
  88.0316 0.4 15
  89.042 3.1 116
  91.0575 1.1 41
  94.0687 0.7 26
  101.041 1.3 48
  102.048 3.5 131
  103.0547 0.8 30
  104.0512 2.4 90
  105.0582 0.8 30
  106.0678 2 75
  113.0393 1.9 71
  114.0499 2.3 86
  115.0551 16.9 634
  116.0594 0.6 22
  117.0562 0.4 15
  118.0695 0.4 15
  122.06 1.1 41
  125.0395 0.9 33
  126.0468 3.7 138
  127.0546 11.4 428
  128.0623 10 375
  129.0706 1.1 41
  130.0659 1.4 52
  131.0756 0.4 15
  132.0436 0.5 18
  134.0581 0.9 33
  137.0393 0.8 30
  138.0454 1.3 48
  139.0551 21.5 807
  140.0535 10.4 390
  141.0665 6 225
  142.0635 0.5 18
  143.0724 0.9 33
  144.0831 1.3 48
  150.049 3.1 116
  151.0552 8.9 334
  152.0615 26.6 999
  153.0671 8.4 315
  154.0637 6.2 232
  155.0742 1.2 45
  156.0799 0.5 18
  163.0543 2.8 105
  164.0565 3.3 123
  165.0673 3.5 131
  166.0645 8.6 322
  167.0731 13.4 503
  168.0799 4.6 172
  169.0879 1 37
  170.0941 0.6 22
  177.0584 1.3 48
  178.065 6.9 259
  179.0732 2.9 108
  180.0802 11.7 439
  181.0631 0.7 26
  181.0881 4.1 153
  182.0593 0.5 18
  182.099 1.4 52
  190.063 1.2 45
  191.0698 0.5 18
  192.0776 0.4 15
  194.0592 0.5 18
  196.0698 0.6 22
  197.0867 0.7 26
  198.0906 0.6 22
  206.0605 0.8 30
  207.0667 0.6 22
  208.0756 1.3 48
  209.0876 1.1 41
  225.0714 0.5 18
//