ACCESSION: MSBNK-BAFG-CSL23111010460
RECORD_TITLE: Nifedipine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-01ri-7900000000-88c5803ad6d8118211d1
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  42.0471 2.6 48
  43.0302 0.6 11
  50.0253 8.1 151
  52.0356 2.8 52
  61.0146 4.4 82
  62.0223 9.1 170
  63.0301 25 467
  64.0261 0.6 11
  64.0355 1.4 26
  65.0456 8.8 164
  66.0513 0.6 11
  67.0246 1.9 35
  73.0123 2.8 52
  74.0211 24.1 450
  75.0288 32.1 600
  76.0366 11.9 222
  77.0447 40.2 752
  78.0395 1.1 20
  78.0517 5.2 97
  85.0128 2.6 48
  86.02 10.1 188
  87.0113 0.8 14
  87.0275 14.1 263
  88.034 12.3 230
  89.0434 42.4 793
  90.0478 4.6 86
  91.0585 2.5 46
  92.0514 0.7 13
  98.0191 15.4 288
  99.0264 17.5 327
  100.0301 7.8 145
  101.0424 12.1 226
  102.0499 15.2 284
  103.0518 1.8 33
  104.055 1.1 20
  106.0696 0.9 16
  110.0182 2 37
  111.0261 1.6 29
  112.0254 2 37
  113.0417 32.5 608
  114.041 10.9 203
  115.0574 31.1 581
  116.0518 2.8 52
  117.0587 1.6 29
  123.0122 0.8 14
  123.0254 0.6 11
  125.0423 6.7 125
  126.0491 22.7 424
  127.0558 17.9 334
  128.0581 10.9 203
  129.0484 1.6 29
  130.0671 0.8 14
  137.0413 7.8 145
  138.0455 9.1 170
  139.0563 53.4 999
  140.0519 28.8 538
  141.0587 2.2 41
  149.0418 1 18
  150.0479 12.3 230
  151.0547 12.7 237
  152.061 16.7 312
  153.0597 3 56
  154.0647 2.4 44
  163.0521 2.4 44
  164.0506 17.7 331
  165.0538 4.5 84
  166.0663 11.8 220
  167.0735 4.3 80
  168.0831 0.6 11
  179.0601 1.7 31
  180.0842 0.7 13
  181.0773 0.8 14
  191.0608 3.6 67
  192.0684 2.5 46
//