ACCESSION: MSBNK-BAFG-CSL2311108898
RECORD_TITLE: Nitrendipine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0v09-1900000000-6bc6317bc5ee625e4d81
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  42.0449 0.4 17
  65.0447 1.1 49
  67.023 6.7 300
  74.0197 1 44
  75.0275 1.5 67
  76.0355 1.8 80
  77.0424 8.3 371
  78.0383 0.6 26
  78.0505 1.1 49
  80.0497 0.5 22
  86.0184 0.4 17
  87.0272 1.2 53
  88.0337 0.8 35
  89.0417 4.5 201
  91.0558 1 44
  92.0285 0.4 17
  93.0592 0.5 22
  98.0185 0.6 26
  99.0236 0.5 22
  101.0411 2.3 103
  102.048 3 134
  103.0552 0.8 35
  104.0523 1.6 71
  106.0632 1.2 53
  113.0392 3.5 156
  114.0451 2 89
  115.0544 13.5 604
  117.0573 0.6 26
  122.0635 0.4 17
  125.0391 1.6 71
  126.0454 4.6 206
  127.0544 8.5 380
  128.062 5.9 264
  129.0401 0.4 17
  130.0656 1 44
  131.0746 0.4 17
  137.0397 0.9 40
  138.0481 1.6 71
  139.0548 22.3 999
  140.0498 7.2 322
  141.0588 0.7 31
  141.0694 1 44
  150.0477 3.6 161
  151.0546 10.1 452
  152.0611 22.2 994
  153.0645 3.7 165
  154.065 3.3 147
  163.0536 2.3 103
  164.0514 2.9 129
  165.0695 1.9 85
  166.0658 5.5 246
  167.0718 4 179
  168.0801 1.3 58
  177.0571 1.6 71
  178.063 3.3 147
  179.0706 1.3 58
  180.0804 4.3 192
  181.0859 1 44
  189.0582 0.5 22
  190.0671 0.6 26
//