ACCESSION: MSBNK-BAFG-CSL23111010457
RECORD_TITLE: Nifedipine; LC-ESI-QTOF; MS2; 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$SPLASH: splash10-0uxr-0192000000-15c227438b33cb7ee132
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  122.0256 14.8 20
  154.0645 32.2 45
  168.0817 21.4 30
  170.0611 15 21
  178.0656 11.7 16
  180.0673 11 15
  181.0767 8.4 11
  182.0851 27.1 38
  183.0923 22.7 32
  194.0839 20.7 29
  195.0917 179.7 254
  196.0994 29.5 41
  197.1072 48.3 68
  198.055 7.8 11
  209.0712 68.5 97
  210.0868 8.7 12
  211.0867 181.9 257
  212.0945 71 100
  214.0495 49.2 69
  218.0803 7.1 10
  221.0719 8 11
  222.0702 42.9 60
  223.086 16.6 23
  226.0845 39.5 56
  227.0809 11.4 16
  239.0811 413.8 586
  241.0968 211.3 299
  246.0758 98.2 139
  253.0969 216.7 307
  254.1042 659.1 934
  255.0754 48.2 68
  256.0827 31.6 44
  270.0796 34.1 48
  271.1071 421.1 597
  284.0921 10.2 14
  315.0965 704.6 999
  329.1124 14.4 20
  347.1228 14.3 20
//