ACCESSION: MSBNK-BAFG-CSL2311108899
RECORD_TITLE: Nitrendipine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0m1i-0890000000-0ff0ef28d39086aeb2ce
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
  67.0252 10.6 292
  77.0429 0.7 19
  79.0586 0.4 11
  89.0417 0.4 11
  99.0464 0.5 13
  101.0427 0.7 19
  102.0501 1.2 33
  104.0267 0.8 22
  106.0665 1.4 38
  115.0549 3.1 85
  116.0569 0.5 13
  118.0435 1.3 35
  122.0609 0.7 19
  126.046 1 27
  127.0558 2.4 66
  128.0618 3.4 93
  129.034 1.4 38
  129.0711 1.8 49
  130.0437 0.7 19
  132.0444 0.5 13
  133.0519 0.6 16
  134.0594 2.3 63
  139.0546 4.8 132
  140.0611 4.5 124
  141.0694 6.2 171
  142.0471 0.4 11
  142.0715 1.3 35
  143.0708 1.7 46
  144.0819 1 27
  145.089 0.9 24
  148.0433 0.4 11
  150.018 0.5 13
  150.0544 3.1 85
  151.0587 2.4 66
  152.0616 6.6 182
  153.0704 7.1 195
  154.0438 2.5 68
  154.066 3.1 85
  155.0513 0.9 24
  155.079 1.6 44
  156.0608 0.8 22
  156.0812 1.2 33
  157.0634 0.7 19
  157.0899 0.6 16
  158.0662 0.5 13
  163.0605 0.5 13
  164.0642 1.3 35
  165.0724 3.7 102
  166.0653 6.8 187
  167.0724 11.3 311
  168.0814 18.4 507
  169.0613 0.9 24
  169.0861 1 27
  170.0357 0.4 11
  170.0961 3.1 85
  171.0646 0.7 19
  171.1061 1.4 38
  172.0694 0.7 19
  172.082 0.4 11
  174.054 0.5 13
  176.0346 2.2 60
  178.0605 3.4 93
  179.0721 2.8 77
  180.0555 1 27
  180.0804 26.1 720
  181.0616 1 27
  181.0878 13.3 367
  182.0634 1.3 35
  182.0958 15.7 433
  183.0695 1.6 44
  183.1046 2.8 77
  184.0766 2.2 60
  185.0661 0.4 11
  186.0563 0.4 11
  188.0678 0.5 13
  189.0644 1.8 49
  190.0693 0.5 13
  191.0783 0.6 16
  192.0583 0.8 22
  192.0826 1.1 30
  193.0632 0.6 16
  193.0787 0.5 13
  193.0901 1.3 35
  194.0607 4.7 129
  194.0931 1.6 44
  195.0547 0.9 24
  195.0707 1.9 52
  196.0753 9.2 253
  197.0827 3.1 85
  198.0901 8.4 231
  199.0782 0.6 16
  200.0366 0.8 22
  200.0713 1.6 44
  202.0887 1 27
  206.0601 1.2 33
  207.0649 3.6 99
  208.0759 34.9 963
  209.0835 20.1 554
  210.0491 0.8 22
  210.0902 35.6 982
  211.0633 1.2 33
  211.0972 5 137
  212.0695 3.5 96
  214.0873 1.4 38
  215.0902 0.6 16
  217.0596 1.1 30
  221.0675 3 82
  222.0552 1.5 41
  222.0862 0.6 16
  223.0878 1.4 38
  224.0674 2.2 60
  225.0787 6.1 168
  226.0863 36.2 999
  227.0825 1.8 49
  228.0657 1.3 35
  235.0635 3 82
  236.0692 13.3 367
  237.0783 3 82
  238.083 1.3 35
  239.0584 1.1 30
  239.0866 1.1 30
  240.0678 3.1 85
  240.1004 3.5 96
  241.0644 0.6 16
  242.0823 1.4 38
  249.0588 0.6 16
  249.0722 0.5 13
  252.0628 1.4 38
  253.0714 14.8 408
  254.0816 23.5 648
  255.0879 13.1 361
  256.0954 1.3 35
  267.0863 4.8 132
  267.1053 0.7 19
  268.0931 5.7 157
  269.1045 3.5 96
  281.0959 0.6 16
  284.0822 0.8 22
  301.082 0.5 13
//