ACCESSION: MSBNK-BAFG-CSL2311108890
RECORD_TITLE: Nitrendipine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0gc0-0900000000-2ff2511d538943ecc6b4
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  65.0445 0.5 19
  67.0243 11.2 435
  67.061 0.5 19
  75.0267 0.7 27
  76.036 0.8 31
  77.0427 4.2 163
  78.0501 0.6 23
  79.0584 1 38
  89.0444 1.1 42
  91.0572 0.8 31
  94.0662 0.9 34
  101.0389 1.9 73
  102.0474 2.6 101
  103.0576 0.9 34
  104.0512 1.8 69
  105.0641 0.4 15
  106.0662 2.3 89
  113.0396 1.2 46
  114.0486 1.7 66
  115.055 14.8 575
  116.0494 0.6 23
  116.0638 0.6 23
  122.0595 0.8 31
  125.0379 0.6 23
  126.0465 3.2 124
  127.0548 9.6 373
  128.0623 9.7 377
  129.0728 1 38
  130.0418 0.4 15
  130.0652 0.9 34
  132.0475 0.8 31
  134.0593 1.6 62
  138.0488 1.2 46
  139.0538 17.3 672
  140.0547 7.1 275
  141.0695 7.5 291
  142.0609 0.8 31
  142.0719 0.6 23
  143.0736 1 38
  144.0759 0.7 27
  144.0831 0.5 19
  150.0566 2.7 104
  151.0524 6.9 268
  152.0617 25.7 999
  153.0684 12 466
  154.0383 0.5 19
  154.0654 6.6 256
  155.0479 0.7 27
  155.0725 2.2 85
  156.0805 0.8 31
  157.069 0.6 23
  158.0564 0.4 15
  163.0539 2 77
  164.0434 0.9 34
  164.0568 1.7 66
  165.0642 6.4 248
  166.0645 8.5 330
  167.0512 0.4 15
  167.0722 16.8 653
  168.0809 7.1 275
  169.0655 1 38
  169.0819 0.9 34
  170.0595 0.4 15
  170.0939 0.8 31
  176.0463 0.8 31
  177.0539 1.1 42
  178.0646 5.2 202
  179.0728 4.2 163
  180.0471 0.5 19
  180.0802 18.7 726
  181.0858 8.9 345
  182.0514 0.5 19
  182.0646 0.4 15
  182.0946 3.5 136
  183.0657 1.2 46
  190.0651 1.3 50
  191.0765 0.7 27
  192.0708 0.7 27
  193.0878 0.4 15
  194.0536 0.7 27
  195.0691 0.9 34
  196.0717 1.3 50
  197.08 1.2 46
  198.0896 1.6 62
  207.067 1.8 69
  208.0723 3.9 151
  209.0843 2.5 97
  210.0908 2.6 101
  224.0641 0.4 15
  225.0755 0.6 23
  226.0849 1.3 50
//