ACCESSION: MSBNK-BAFG-CSL2311108891
RECORD_TITLE: Nitrendipine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0pxr-0290000000-e2355d987dec52db84da
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  67.024 7.6 138
  99.0471 0.6 10
  106.0678 0.6 10
  115.0547 0.9 16
  127.0552 0.7 12
  128.0594 1.3 23
  129.0341 0.8 14
  129.0667 0.8 14
  130.0416 0.7 12
  133.059 0.6 10
  134.0602 2.3 41
  139.0562 1.5 27
  140.0532 0.7 12
  140.0615 1.5 27
  141.0677 2.5 45
  142.0703 0.6 10
  143.0721 1.3 23
  148.0434 0.6 10
  150.0207 1.1 20
  150.0547 1.7 30
  151.0558 1.2 21
  152.0629 2.8 50
  153.068 2.1 38
  154.0406 0.7 12
  154.0654 1 18
  155.0466 0.6 10
  155.0705 0.8 14
  157.0613 0.7 12
  157.0902 0.6 10
  164.0674 0.8 14
  165.0732 2.3 41
  166.0618 1.8 32
  166.0839 1.2 21
  167.074 3.5 63
  168.0803 17.3 314
  170.0631 0.6 10
  170.0955 1.1 20
  171.0662 0.7 12
  171.1048 1.8 32
  174.0542 0.9 16
  176.0332 3 54
  178.0491 1.2 21
  178.0658 1.4 25
  179.0724 2 36
  180.0803 15.3 278
  181.0636 1 18
  181.0888 9.1 165
  182.0968 13.7 249
  183.0735 0.7 12
  183.1034 7.1 129
  184.0751 1.2 21
  186.0548 1 18
  189.0672 1.1 20
  190.0671 0.6 10
  192.0612 0.9 16
  193.0799 1.5 27
  194.0594 3.4 61
  194.0927 1.2 21
  195.0527 0.6 10
  195.0661 1.6 29
  196.073 9.1 165
  196.1126 0.6 10
  197.0813 3.1 56
  198.092 5.8 105
  200.0359 2.4 43
  200.069 2.1 38
  206.057 1.1 20
  207.0671 3.1 56
  208.075 21.7 394
  209.083 27.8 505
  210.0544 0.7 12
  210.0897 43.2 786
  211.0978 14.8 269
  212.0689 4.4 80
  214.0485 0.7 12
  214.086 1.8 32
  217.0617 1.8 32
  221.072 2.9 52
  222.0527 1.8 32
  223.0865 2.4 43
  224.0713 2.2 40
  225.0786 5.6 101
  226.0862 54.9 999
  227.0866 6.7 121
  228.0632 1 18
  235.0639 3.8 69
  236.0699 17 309
  237.0765 6.5 118
  238.0748 3.4 61
  239.0604 1.3 23
  239.0857 2.8 50
  240.0729 3.6 65
  240.0992 6.6 120
  241.0669 1.4 25
  241.105 0.6 10
  242.0803 5.6 101
  249.0644 1.6 29
  252.0661 1.6 29
  252.0993 0.8 14
  253.0725 22.8 414
  254.0801 49.2 895
  255.0874 40.7 740
  256.0959 2.4 43
  266.073 1.9 34
  267.0865 14.5 263
  268.096 21.8 396
  269.0671 1.2 21
  269.1055 23.2 422
  270.0747 1.8 32
  281.0939 2.9 52
  282.1085 0.7 12
  283.0666 4.5 81
  284.0802 5.5 100
  298.0924 3.3 60
  299.0697 0.7 12
  301.0778 4 72
  315.0964 1.6 29
  329.1044 0.7 12
//