ACCESSION: MSBNK-BAFG-CSL23111010468
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$SPLASH: splash10-0udm-0980000000-86a5650e1b1bf789cb12
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  115.0569 25.1 103
  116.0514 4.4 18
  117.0581 2.7 11
  122.0259 20 82
  127.0559 16.8 68
  128.0578 13.7 56
  129.0697 8.7 35
  130.066 5.8 23
  132.0459 2.9 11
  139.0556 4.9 20
  140.0512 14.6 59
  141.0688 13.3 54
  142.0669 24.7 101
  143.0422 2.6 10
  143.0736 6.2 25
  144.0465 9 36
  151.0556 5.6 22
  152.0515 11.8 48
  153.0588 15.2 62
  154.0288 3.1 12
  154.0661 43 176
  155.0688 10.2 41
  156.0517 2.8 11
  156.0821 10.6 43
  166.0663 30 123
  167.0729 56.3 231
  168.0797 64.5 264
  169.0769 20.3 83
  170.0614 39.2 160
  178.0657 12.1 49
  179.0613 30.6 125
  180.0695 29.7 121
  181.0767 49.9 204
  182.0836 44.6 183
  183.0918 56 229
  184.0546 2.5 10
  184.0751 7.3 29
  185.0712 4.8 19
  186.055 5.4 22
  192.0684 14.9 61
  193.0763 90.4 371
  194.084 182.2 748
  195.0516 3.1 12
  195.0915 243.3 999
  196.0535 2.9 11
  196.0998 69.6 285
  197.0762 7.9 32
  197.1068 10.2 41
  198.0893 5.4 22
  208.0736 12.8 52
  209.0719 39.8 163
  210.0898 23.6 96
  211.0854 100.8 413
  212.0939 22.6 92
  213.0654 10.5 43
  214.0493 29.6 121
  218.0803 3.8 15
  221.071 43.8 179
  222.0772 43 176
  223.0867 159.3 654
  224.064 8.1 33
  224.0902 5.2 21
  225.08 3.5 14
  226.0856 79.2 325
  227.0799 6.2 25
  228.0885 10.7 43
  236.0693 6.9 28
  238.0726 7 28
  239.0813 144.3 592
  240.1018 4.3 17
  241.0966 25.7 105
  246.0759 5.9 24
  252.0653 6.6 27
  253.0971 186.9 767
  254.104 220 903
  255.0749 5.9 24
  256.0853 9.7 39
  268.0956 14.8 60
  270.0767 38.1 156
  271.1089 13.8 56
  284.0912 20.7 84
  315.0982 7.4 30
//