ACCESSION: MSBNK-BAFG-CSL23111010462
RECORD_TITLE: Nifedipine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-014m-0920000000-cf7638729b1bcbbab5eb
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  77.0442 5.1 19
  89.0431 6.1 22
  101.0424 3.5 13
  114.0467 3.5 13
  115.0567 60.6 226
  116.0526 12.5 46
  117.0589 5.5 20
  122.0261 4.5 16
  125.0406 4.9 18
  126.0478 5 18
  127.0558 38.4 143
  128.0593 34.8 130
  129.0688 17.6 65
  130.0669 7.4 27
  139.0553 15.4 57
  140.0509 41.4 154
  141.0672 28.1 105
  142.0665 22.6 84
  143.0734 13.2 49
  144.0464 11.1 41
  149.0458 3.4 12
  151.0548 15.5 57
  152.052 42 157
  153.0596 34.4 128
  154.0284 3 11
  154.0657 57.5 214
  155.0679 18.3 68
  156.0785 7.7 28
  157.073 3.6 13
  165.0573 2.8 10
  166.0657 77.5 289
  167.0725 161.6 604
  168.0786 112.3 419
  169.0762 28.4 106
  170.06 19.5 72
  170.0969 2.7 10
  177.0567 3.4 12
  178.065 10.7 40
  179.0606 73.6 275
  180.074 40.2 150
  181.0759 56 209
  182.0844 23.7 88
  183.0916 29.3 109
  184.0765 4.4 16
  185.069 4.5 16
  192.0675 42.1 157
  193.076 232.8 870
  194.0834 130.1 486
  195.0911 267.2 999
  196.0991 24.8 92
  197.0737 8.5 31
  198.0913 14.7 54
  208.0741 21.2 79
  209.0719 14.6 54
  210.0899 20.2 75
  211.0864 20.7 77
  213.0634 5.7 21
  221.0703 44.4 166
  222.0776 3.5 13
  223.0864 111.5 416
  224.0728 14.5 54
  225.0789 5.4 20
  226.0857 47.2 176
  236.068 6 22
  238.0722 3.7 13
  239.0806 41 153
  252.0644 5.4 20
  253.0955 48.4 180
  254.1033 19.1 71
  270.074 4 14
  284.0896 2.7 10
//