ACCESSION: MSBNK-BAFG-CSL2311108892
RECORD_TITLE: Nitrendipine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0gb9-0191000000-d3e4ff01a730c3deac6c
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  67.0234 4.1 84
  115.0539 0.5 10
  134.0589 0.6 12
  140.064 1.4 28
  141.0695 0.8 16
  150.0164 0.9 18
  153.0657 0.9 18
  165.074 1.3 26
  166.0822 1.1 22
  167.0713 1.2 24
  168.0792 8.8 181
  169.0757 0.5 10
  170.0957 1 20
  171.0648 0.7 14
  171.1043 2.3 47
  174.0548 0.6 12
  176.0335 2.3 47
  179.0726 0.6 12
  180.0785 3.4 70
  181.0864 4.5 92
  182.092 4.1 84
  183.1011 6.7 138
  184.0716 0.7 14
  186.058 1 20
  189.0658 0.7 14
  193.0866 0.8 16
  194.0617 0.9 18
  196.0483 0.6 12
  196.0741 3 61
  196.1145 0.8 16
  197.0816 2 41
  198.0919 1.8 37
  200.0341 2.1 43
  200.0713 0.9 18
  202.0785 0.7 14
  207.0661 1.3 26
  208.0729 8 164
  209.0812 16.5 339
  210.0898 26.4 543
  211.0968 16.8 346
  212.0696 2 41
  212.096 0.6 12
  214.0499 0.9 18
  214.0841 1.8 37
  215.0935 0.9 18
  217.0577 2.8 57
  221.0659 0.8 16
  222.0797 0.5 10
  223.0812 1.6 32
  224.0698 0.8 16
  224.0979 0.6 12
  225.0743 3.8 78
  226.0856 40.8 840
  227.0822 8.2 168
  228.0617 0.6 12
  228.0932 1.4 28
  235.0631 1.7 35
  236.0686 9.1 187
  237.0751 7 144
  238.0692 6.5 133
  238.1093 0.7 14
  239.0772 5.4 111
  240.0642 0.9 18
  240.0928 8.6 177
  241.0611 1.9 39
  241.1089 1.9 39
  242.0772 4.5 92
  249.0677 1.3 26
  252.0604 0.7 14
  253.0723 23.1 475
  254.0793 39.1 805
  255.0844 46.6 959
  256.056 0.7 14
  256.0903 4.5 92
  257.0959 2.4 49
  266.069 1.8 37
  266.0818 0.6 12
  267.0862 17.8 366
  268.0928 30.3 624
  269.0385 0.8 16
  269.1015 48.5 999
  270.0857 3.2 65
  271.0773 0.5 10
  271.0965 0.8 16
  281.0923 3.6 74
  282.1096 2.6 53
  283.0712 25.4 523
  283.1164 4.4 90
  284.0781 17.7 364
  284.1194 1 20
  287.1025 1.1 22
  297.0863 2 41
  297.1523 0.8 16
  298.0919 18.2 374
  299.0618 1.2 24
  299.0797 0.7 14
  301.0797 30.8 634
  312.1065 2.4 49
  313.077 2.8 57
  315.0948 33.1 681
  329.1097 15.7 323
//