ACCESSION: MSBNK-BAFG-CSL23111010463
RECORD_TITLE: Nifedipine; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0udi-0390000000-1b60bfebdb799d8a7e6f
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  122.0261 29.7 42
  142.0667 16.7 23
  154.066 43.7 62
  166.0658 7.6 10
  167.072 13.3 19
  168.0816 44.2 63
  169.0772 9.2 13
  170.0609 37.4 53
  178.0658 22.3 32
  180.069 27.8 39
  181.0758 31.5 45
  182.0844 53.3 76
  183.0921 62.8 90
  193.0763 23.4 33
  194.0837 121.6 174
  195.0917 199.8 286
  196.0993 78.7 113
  197.1069 27.8 39
  209.0715 71 101
  210.0873 18.3 26
  211.0859 200.6 288
  212.0943 55.3 79
  214.05 67.3 96
  218.081 9.1 13
  221.0712 23 33
  222.078 81.1 116
  223.0866 111.5 160
  224.0589 10.2 14
  226.0855 76.2 109
  227.081 11.2 16
  228.0889 19.6 28
  238.0722 7.5 10
  239.0812 243.2 349
  241.0968 70.4 101
  246.0755 13.4 19
  253.0973 261.8 376
  254.1039 695.5 999
  255.0761 14.2 20
  256.0824 21.3 30
  268.0946 15.3 21
  270.076 58.4 83
  271.1068 35.1 50
  284.0915 25.8 37
  315.0978 9.1 13
//