ACCESSION: MSBNK-BAFG-CSL23111010466
RECORD_TITLE: Nifedipine; 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$NAME: Nifedipine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₇H₁₈N₂O₆
CH$EXACT_MASS: 346.1165
CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
CH$LINK: CAS 21829-25-4
CH$LINK: INCHIKEY HYIMSNHJOBLJNT-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 10.896 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 347.1238
MS$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$SPLASH: splash10-0f6y-0940000000-629c9abb3b336c94ab5f
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  115.0568 38.5 127
  116.0506 5.7 18
  117.0603 3.8 12
  122.0256 11.8 38
  127.0557 22.4 74
  128.058 21 69
  129.0697 13.2 43
  130.0675 7 23
  139.0561 3.6 11
  140.0511 24.5 80
  141.0683 17.8 58
  142.0665 23.6 77
  143.0751 10.2 33
  144.0451 9.9 32
  151.0552 11.4 37
  152.0515 18.4 60
  153.0587 20.7 68
  154.0657 38.4 126
  155.0707 13.4 44
  156.0531 3.4 11
  156.0819 11.1 36
  166.0663 45.6 150
  167.0727 97.3 321
  168.0793 78.5 259
  169.0761 23.1 76
  170.061 31.2 103
  178.0658 8.4 27
  179.0614 50 165
  180.071 34.9 115
  181.0771 59.3 195
  182.0846 33.3 110
  183.0922 43.2 142
  184.0756 8.1 26
  185.0709 4.7 15
  186.0557 3.5 11
  192.0676 21.9 72
  193.0763 175.2 578
  194.0839 233.3 770
  195.0915 302.4 999
  196.0989 56.6 186
  197.0732 9.6 31
  198.0909 10.8 35
  208.0751 20.1 66
  209.0711 18.8 62
  210.0901 24.2 79
  211.0862 45.6 150
  212.0971 3.7 12
  213.0661 11.3 37
  214.0495 5.8 19
  221.0715 54.3 179
  222.0792 17.7 58
  223.0865 188 621
  224.0719 13.5 44
  225.0805 4.9 16
  226.0863 77.2 255
  228.0895 3.7 12
  236.0702 10.3 34
  238.0738 3.9 12
  239.0815 99.5 328
  240.0988 3.2 10
  252.0662 10.1 33
  253.0968 134.9 445
  254.1039 84.2 278
  268.0942 7.5 24
  270.0756 20.6 68
  284.0902 13.5 44
//