ACCESSION: MSBNK-BAFG-CSL2311108887
RECORD_TITLE: Nitrendipine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0v09-2900000000-2a4622a9d0845a3882fd
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  65.0447 1.2 82
  67.0244 4.9 335
  74.0195 1.2 82
  75.0301 1.6 109
  76.0368 1.2 82
  77.0434 7.2 492
  78.0379 0.6 41
  78.0529 1.2 82
  85.012 0.5 34
  87.0268 0.9 61
  88.0349 1 68
  89.0404 4.2 287
  91.0561 0.7 47
  93.0589 0.6 41
  98.0162 0.6 41
  99.0261 0.9 61
  101.0394 1.4 95
  102.0455 2.7 184
  103.0563 0.4 27
  104.0509 1.2 82
  106.065 0.8 54
  113.0404 3.7 253
  114.0473 1.5 102
  115.0549 8.9 608
  125.0397 1 68
  126.0462 3.5 239
  127.0544 5.9 403
  128.063 3.8 260
  137.0383 1.1 75
  138.0508 1.1 75
  139.0542 14.6 999
  140.052 3.9 266
  141.063 0.8 54
  150.0464 3.2 218
  151.0556 7.2 492
  152.0626 13.8 944
  153.0582 0.8 54
  153.0715 1 68
  154.0668 1.9 130
  162.0471 1.1 75
  163.0535 1.4 95
  164.0531 1.7 116
  165.0646 1.4 95
  166.064 3.2 218
  167.075 1.6 109
  168.0817 0.9 61
  177.0589 1 68
  178.0675 2.1 143
  179.0739 0.5 34
  180.0814 1.6 109
  181.098 0.5 34
//