ACCESSION: MSBNK-BAFG-CSL23111010461
RECORD_TITLE: Nifedipine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-00n0-3900000000-3f391259af73afd04b69
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  42.0464 2.9 38
  50.0253 4.1 54
  61.0157 1.8 23
  62.022 5.8 76
  63.0308 14.8 195
  65.0463 7 92
  66.0519 1.2 15
  67.0246 1.9 25
  73.0132 1.8 23
  74.0205 12.7 168
  75.0286 26 344
  76.0364 9.4 124
  77.0444 42.7 564
  78.0394 1.5 19
  78.0521 4.4 58
  85.0124 1.1 14
  86.0196 5 66
  87.0274 9.6 127
  88.0346 9.6 127
  89.0434 39.4 521
  90.0499 5.9 78
  91.0583 3.7 48
  92.0529 1 13
  93.0612 0.9 11
  98.0193 7.6 100
  99.0265 17.3 228
  100.0276 6.4 84
  101.0421 17.8 235
  102.0491 17.4 230
  103.0451 1.1 14
  103.0581 1.5 19
  104.0514 1.4 18
  106.0701 0.8 10
  111.0238 0.9 11
  112.0306 1.3 17
  113.0417 31.5 416
  114.0432 16.6 219
  115.0569 50.3 665
  116.0523 7.6 100
  117.0595 3.4 44
  123.0236 0.8 10
  124.0325 0.9 11
  125.0405 13.3 175
  126.0487 29.8 394
  127.0553 35 463
  128.0584 24.5 324
  129.0536 3.9 51
  130.0666 1.7 22
  137.0406 6.2 82
  138.0464 11 145
  139.0557 75.5 999
  140.0511 56.2 743
  141.0603 6.7 88
  142.0662 1.3 17
  149.0399 1.7 22
  150.0479 13 172
  151.0543 18.5 244
  152.0606 31 410
  153.0569 8.9 117
  154.0656 8.4 111
  155.0612 2.4 31
  163.0584 1.8 23
  164.0506 22.3 295
  165.0538 7.6 100
  166.0661 33 436
  167.0738 20.4 269
  168.0769 3.1 41
  176.0489 0.8 10
  177.0583 2.9 38
  178.0657 2.6 34
  179.0596 7.3 96
  180.079 1.7 22
  181.0762 1 13
  191.0595 6.5 86
  192.0677 8.3 109
  193.0761 1.3 17
//