ACCESSION: MSBNK-BAFG-CSL23111010464
RECORD_TITLE: Nifedipine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-014l-0900000000-5d6b6155730a4655af4a
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  42.0474 2.4 12
  65.0457 2.4 12
  75.0285 2.6 13
  77.0438 8.7 46
  89.043 10.5 55
  91.0589 3 15
  92.0534 2 10
  93.0612 1.9 10
  101.0421 6.3 33
  102.0499 3.8 20
  103.0581 3 15
  113.041 5.4 28
  114.047 8.9 47
  115.0572 78.4 416
  116.0518 15.3 81
  117.059 9.1 48
  125.0401 11 58
  126.0486 14.9 79
  127.0561 55.7 295
  128.0595 61 323
  129.0676 19.6 104
  130.0669 8.6 45
  139.0559 38.5 204
  140.0519 62.3 330
  141.0679 37.1 197
  142.0661 21 111
  143.0411 2.3 12
  143.0744 12.8 67
  144.0454 8.3 44
  149.0484 2.3 12
  150.0477 3 15
  151.0555 17.1 90
  152.054 67.1 356
  153.0596 45.7 242
  154.0326 2.5 13
  154.0665 68.5 363
  155.0693 24.3 129
  156.0605 3.3 17
  156.0799 4.6 24
  157.0738 2.5 13
  164.0516 4 21
  165.0608 6.7 35
  166.066 114.6 608
  167.0736 188.1 999
  168.0804 117.7 625
  169.0554 2.2 11
  169.0774 20.3 107
  170.0611 9.5 50
  170.0962 2.1 11
  177.0571 3.7 19
  178.0663 12.7 67
  179.0611 77.3 410
  180.0737 48.3 256
  181.0771 51.4 272
  182.0848 17.6 93
  183.0928 17.7 94
  184.0755 3.1 16
  185.0699 2.7 14
  191.0623 5.3 28
  192.0689 72.4 384
  193.077 179.5 953
  194.0841 63.3 336
  195.0919 157.5 836
  196.0775 8.6 45
  196.0986 4.7 24
  197.0764 7.3 38
  198.0913 13.6 72
  208.0734 12.9 68
  209.075 9.7 51
  210.0909 12.8 67
  211.0863 7.3 38
  221.0713 19.8 105
  223.0866 42.1 223
  224.069 3.9 20
  225.0783 4.3 22
  226.0874 18.4 97
  236.0705 1.9 10
  238.0754 2.9 15
  239.0815 10.3 54
  253.0967 10.3 54
  254.1025 3.3 17
//