ACCESSION: MSBNK-BAFG-CSL23111010465
RECORD_TITLE: Nifedipine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-014i-0900000000-41c37b6b6704e0449a8e
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  42.0462 2.7 17
  63.03 2.8 18
  74.0204 2.9 19
  75.0286 8 52
  76.0373 3.2 21
  77.0446 26.9 177
  78.0484 3.1 20
  87.0277 2 13
  88.0342 3.7 24
  89.0432 24.1 159
  90.0508 4.2 27
  91.0571 4.6 30
  92.0534 1.6 10
  93.0614 2.5 16
  99.0262 6.4 42
  100.0326 1.7 11
  101.0418 16.5 109
  102.0498 11.1 73
  103.0573 3.9 25
  104.0545 2.1 13
  113.0413 16.8 111
  114.0485 17.7 117
  115.057 97 641
  116.0518 16.3 107
  117.0608 10.3 68
  125.0405 17.2 113
  126.0482 31.8 210
  127.0557 75.7 500
  128.0582 70.2 464
  129.0612 14.9 98
  130.0669 8 52
  138.0483 5.6 37
  139.0556 85.1 563
  140.0519 89.5 592
  141.0668 29.3 193
  142.0667 11.6 76
  143.0735 7.8 51
  144.045 2.4 15
  150.0478 7.9 52
  151.0552 23.7 156
  152.0568 82.7 547
  153.0591 38 251
  154.0665 57.7 381
  155.0634 16.8 111
  156.0807 2.3 15
  164.0514 12.2 80
  165.058 16 105
  166.0659 112.7 745
  167.0734 151 999
  168.0794 52.1 344
  169.0769 10.1 66
  170.0614 2.4 15
  176.0496 1.9 12
  177.0552 5.7 37
  178.0663 10.5 69
  179.0614 55.2 365
  180.074 24.4 161
  181.076 23.1 152
  182.0602 4.4 29
  182.0827 3.8 25
  183.0658 1.5 9
  183.0905 2.7 17
  191.0613 16.2 107
  192.0689 74.5 492
  193.0763 50.1 331
  194.0834 14.7 97
  195.0616 1.6 10
  195.0919 26.3 173
  196.0744 4.5 29
  197.0817 2.4 15
  198.0916 3.1 20
  208.0713 2.7 17
  223.0915 2.3 15
//