ACCESSION: MSBNK-BAFG-CSL23111010470
RECORD_TITLE: Nifedipine; 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$NAME: Nifedipine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-0udm-0890000000-30651f40233fc5765a12
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  115.0565 19.5 65
  122.0259 22.6 75
  127.0561 13.7 45
  128.0537 8.8 29
  129.0704 6.4 21
  130.0662 5.5 18
  132.0455 3.6 12
  140.0513 9 30
  141.0717 11.2 37
  142.0667 23.3 78
  143.0726 4.5 15
  144.0462 7.4 24
  151.0545 8.9 29
  152.0502 7.5 25
  153.0587 8.7 29
  154.066 31.4 105
  155.068 7 23
  156.0819 11.9 39
  166.0655 23.8 79
  167.0723 40.8 136
  168.0795 47 157
  169.0766 18.2 60
  170.0608 46.4 155
  178.0654 9.9 33
  179.0611 21.9 73
  180.0684 33.8 113
  181.0761 46.1 154
  182.0842 45.9 153
  183.0913 58.6 196
  184.0522 3 10
  184.075 9.4 31
  185.0711 4 13
  186.0555 5.9 19
  192.068 9.4 31
  193.0765 73.3 245
  194.0834 247.8 829
  195.0912 234.1 783
  196.0991 88.7 296
  197.0741 10.2 34
  197.1053 5.2 17
  198.0922 4 13
  208.0741 8.8 29
  209.0706 38.4 128
  210.0893 23.6 79
  211.0857 101.9 341
  212.0942 19.6 65
  213.0667 13 43
  214.049 29.2 97
  218.0808 4.7 15
  221.0703 37.9 126
  222.078 50.5 169
  223.0862 189.6 634
  224.0868 10.8 36
  226.0853 78.5 262
  227.0826 5.1 17
  228.0887 13.3 44
  236.07 7.8 26
  238.0703 7 23
  239.0813 149.2 499
  240.0979 5.8 19
  241.0966 10.8 36
  252.0638 6.4 21
  253.0971 213.9 716
  254.1039 298.4 999
  256.0857 5.3 17
  268.0963 16.1 53
  270.0757 46.5 155
  284.0914 26.1 87
//