ACCESSION: MSBNK-BAFG-CSL23111010472
RECORD_TITLE: Nifedipine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-014l-0900000000-51a09d94030be37992e0
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  42.0465 2.4 11
  65.046 3.2 15
  75.0282 4.2 20
  76.0365 2.1 10
  77.0447 18 85
  88.037 2.4 11
  89.0431 18.3 87
  90.0492 2.5 11
  91.0583 4.2 20
  93.0606 2.1 10
  99.0271 4.5 21
  101.0416 11.2 53
  102.0489 7.5 35
  103.0566 4.2 20
  104.0523 2.7 12
  113.0412 10.9 52
  114.0477 14 66
  115.0569 100.1 478
  116.0525 17.4 83
  117.0597 10 47
  125.0407 21.4 102
  126.0484 22.5 107
  127.056 77.1 368
  128.0585 81.6 389
  129.0636 19.5 93
  130.0671 8.6 41
  138.0494 3.2 15
  139.0554 75.9 362
  140.0519 91.9 439
  141.0672 40.1 191
  142.0657 17.2 82
  143.0743 10.7 51
  144.0449 4.7 22
  149.0473 2.7 12
  150.0472 5.4 25
  151.0555 23.5 112
  152.0551 87.1 416
  153.0595 49.9 238
  154.0662 77.8 371
  155.067 23.2 110
  156.0737 6.8 32
  164.0497 8.1 38
  165.0579 13.2 63
  166.066 154.2 736
  167.0733 209.1 999
  168.0797 96.6 461
  169.0777 16.5 78
  170.0598 5 23
  176.0483 2.7 12
  177.0565 6.6 31
  178.0656 13 62
  179.0609 77.9 372
  180.0742 41.5 198
  181.0764 39.5 188
  182.0635 5.4 25
  182.0854 8.2 39
  183.0676 4.1 19
  183.0914 8.1 38
  191.0616 9.2 43
  192.0687 85.1 406
  193.0766 111.1 530
  194.0848 34.8 166
  195.0919 77.7 371
  196.0743 10.6 50
  197.0803 5.4 25
  198.091 6.4 30
  208.0711 4.9 23
  209.0796 5.4 25
  210.0889 5.4 25
  211.0867 2.8 13
  221.0731 5.3 25
  223.0873 12.2 58
  225.0799 2.4 11
  226.0868 6.9 32
  239.0795 2.2 10
//