ACCESSION: MSBNK-BAFG-CSL2311108888
RECORD_TITLE: Nitrendipine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0kur-0940000000-cb78ebe41a5f43ae0ea5
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
  67.0235 11.6 391
  67.0589 0.4 13
  76.0374 0.4 13
  77.0427 1.3 43
  89.0435 0.7 23
  91.0558 0.6 20
  101.0434 1.1 37
  102.0459 1.6 54
  104.0284 0.7 23
  104.0471 0.6 20
  105.0543 0.7 23
  106.0671 1.4 47
  114.0451 0.5 16
  115.0537 6.2 209
  116.052 0.5 16
  116.0683 0.4 13
  118.0421 0.9 30
  122.0613 0.6 20
  126.0476 1.5 50
  127.0533 4.4 148
  128.0627 4.8 161
  129.0336 0.9 30
  129.0699 2.2 74
  130.0399 0.5 16
  130.0653 0.7 23
  131.0741 0.5 16
  132.044 0.5 16
  133.0476 0.5 16
  134.0599 2 67
  138.0467 0.6 20
  139.0543 9.6 323
  140.0567 6.5 219
  141.0695 8.7 293
  142.0632 1 33
  143.0741 1.7 57
  144.0781 0.8 27
  145.0883 0.8 27
  150.0521 2.6 87
  151.0561 3.2 108
  152.0608 11.9 401
  153.07 11.5 388
  154.04 1.2 40
  154.0634 3.7 124
  155.0512 1.1 37
  155.0719 2.5 84
  156.0758 0.4 13
  156.0851 0.9 30
  157.0626 0.4 13
  163.0531 0.9 30
  164.055 1 33
  164.0679 0.6 20
  165.0675 5 168
  166.0647 7.8 263
  167.0409 0.5 16
  167.072 14.3 482
  168.0574 1 33
  168.0788 11.6 391
  169.065 1.3 43
  169.0868 1.6 54
  170.0582 0.4 13
  170.0961 2.1 70
  171.0669 1 33
  171.1044 0.6 20
  172.0705 0.5 16
  177.057 0.6 20
  178.0641 4.1 138
  179.0475 0.4 13
  179.0728 4.1 138
  180.0801 29.6 999
  181.0876 12.6 425
  182.0627 2.1 70
  182.0947 10.7 361
  183.0674 2.5 84
  183.1018 0.8 27
  184.0754 1.5 50
  188.0645 0.5 16
  190.0655 1.1 37
  191.0714 0.6 20
  192.0695 0.7 23
  193.0498 0.5 16
  193.0699 0.7 23
  193.0841 0.9 30
  194.0591 3.5 118
  195.068 3 101
  196.0742 6 202
  197.0817 2.6 87
  198.0903 6.8 229
  200.0676 1.7 57
  206.0563 1.3 43
  207.0654 3.5 118
  208.0749 22.1 745
  209.0835 10 337
  210.0897 18.5 624
  211.0586 1 33
  211.0941 1.5 50
  212.0689 2.1 70
  214.0823 0.5 16
  221.0694 1.3 43
  222.0562 0.8 27
  224.0732 1.1 37
  225.0768 2.8 94
  226.0855 17.5 590
  228.0585 0.4 13
  235.063 1.1 37
  236.0683 4.6 155
  237.0704 1.6 54
  238.0802 0.7 23
  239.0934 0.8 27
  240.0638 1.1 37
  240.1009 0.9 30
  241.0751 0.4 13
  252.0725 0.6 20
  253.0717 5 168
  254.0802 4.8 161
  255.0862 0.9 30
  255.0999 0.5 16
  267.09 1.4 47
  268.0958 1 33
  269.1085 0.5 16
//