ACCESSION: MSBNK-BAFG-CSL23111010458
RECORD_TITLE: Nifedipine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0170-2900000000-72fb56b8a7addfd1df4a
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  42.0468 3.5 34
  50.0243 2.3 22
  61.0145 2.4 23
  62.0232 3.4 33
  63.0313 13.4 130
  64.0355 1.1 10
  65.0461 7.5 73
  66.0524 1.2 11
  67.0258 1.6 15
  74.0211 12 116
  75.029 25.1 244
  76.036 8.5 82
  77.0448 46.2 449
  78.0513 6.3 61
  86.0202 3.8 37
  87.0277 7.9 76
  88.0343 10.9 106
  89.0432 44.3 431
  90.0505 6.6 64
  91.0586 4.9 47
  92.0523 1.3 12
  93.0613 1.1 10
  98.0188 7.5 73
  99.027 19.8 192
  100.0208 1.8 17
  100.0331 4.3 41
  101.0425 20.5 199
  102.0495 19.6 190
  103.0548 4.3 41
  104.0515 1.7 16
  106.068 1.2 11
  113.0416 33.2 323
  114.0459 19.5 189
  115.0572 69.2 673
  116.0524 8.9 86
  117.0601 5.4 52
  125.0409 15.3 148
  126.0486 34.4 334
  127.056 53.7 522
  128.0578 37.6 366
  129.0524 5.7 55
  130.0684 2.2 21
  137.0406 5.3 51
  138.048 12.8 124
  139.0561 102.6 999
  140.0519 78.6 765
  141.0633 8.9 86
  142.0654 3.3 32
  143.0722 1.2 11
  149.0394 1.7 16
  150.0483 11.4 111
  151.0547 21 204
  152.0604 47 457
  153.0592 16.1 156
  154.0666 20.4 198
  155.0611 4 38
  163.0561 3.2 31
  164.0512 29.1 283
  165.0572 14 136
  166.0662 49.8 484
  167.0735 41 399
  168.0782 7.3 71
  169.0769 1.5 14
  176.0521 1.1 10
  177.0562 3.1 30
  178.0655 3.5 34
  179.061 13.7 133
  180.0816 3.1 30
  181.0785 4.3 41
  191.0615 11.9 115
  192.0694 20.3 197
  193.0777 4.6 44
  194.0835 1.1 10
//