ACCESSION: MSBNK-BAFG-CSL2311108895
RECORD_TITLE: Nitrendipine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0gc0-0910000000-5ccda4049cfd6b8308c9
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  42.05 0.6 23
  67.0234 10.3 398
  75.0276 0.6 23
  76.0356 0.6 23
  77.044 1.9 73
  78.0486 0.5 19
  79.0608 0.5 19
  89.0418 0.8 30
  91.0573 0.5 19
  101.0423 1 38
  102.0482 1.9 73
  103.0561 0.5 19
  104.051 0.9 34
  105.0598 0.9 34
  106.0662 2.2 85
  114.0478 1.3 50
  115.055 10.7 414
  116.0598 0.6 23
  117.066 0.5 19
  118.0412 0.7 27
  118.0684 0.5 19
  122.0592 0.8 30
  125.0397 0.6 23
  126.047 1.9 73
  127.0535 7 271
  128.0609 7.4 286
  129.0345 0.6 23
  129.0678 1.6 61
  130.0409 0.4 15
  131.0797 0.4 15
  132.043 0.7 27
  134.0604 0.9 34
  138.0491 0.8 30
  139.054 13.1 507
  140.054 7.1 274
  141.0701 8.4 325
  142.0641 0.7 27
  143.0744 1.2 46
  144.0807 1.4 54
  145.0897 0.7 27
  150.0552 2.8 108
  151.054 6.3 243
  152.0616 18.8 727
  153.0686 12.5 484
  154.0681 6 232
  155.0503 0.9 34
  155.074 2.3 89
  156.0821 1.4 54
  157.064 0.8 30
  158.0624 0.8 30
  163.0518 1.6 61
  164.0533 1.3 50
  164.0669 0.7 27
  165.0692 5 193
  166.064 7.3 282
  167.0727 17.1 662
  168.0489 0.4 15
  168.0802 10 387
  169.0657 0.6 23
  169.084 0.7 27
  170.0955 1.6 61
  176.0455 0.7 27
  177.0591 0.8 30
  178.0637 4.9 189
  179.0736 3.3 127
  180.0806 25.8 999
  181.0873 10.6 410
  182.0606 1.3 50
  182.0954 5.9 228
  183.0664 1.2 46
  184.0755 0.7 27
  189.0589 0.6 23
  190.0639 1.7 65
  191.076 1.1 42
  192.0732 1.4 54
  193.0653 1 38
  193.0934 0.5 19
  194.0609 1.7 65
  195.066 1.8 69
  196.0745 2.4 92
  197.084 1.9 73
  198.0912 3.3 127
  200.0698 0.7 27
  206.0629 1 38
  207.0686 2 77
  208.0734 9.8 379
  209.0824 4.6 178
  210.0558 0.7 27
  210.09 8.4 325
  212.0708 0.7 27
  221.071 0.6 23
  224.0685 1 38
  225.0756 1.9 73
  226.0859 4.3 166
  235.0589 0.4 15
  236.0723 0.7 27
  239.0859 0.4 15
  253.0788 1.1 42
  254.0768 1 38
//