ACCESSION: MSBNK-BAFG-CSL23111010459
RECORD_TITLE: Nifedipine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0170-1900000000-f84ba01b37fcbdcdab7c
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  42.0464 2.4 21
  50.0241 2.2 20
  62.0217 2.3 21
  63.0303 9.4 85
  65.0449 6.1 55
  67.0245 1.4 12
  74.0208 7 64
  75.0287 20 182
  76.035 6.8 62
  77.0442 43 393
  78.0397 1.6 14
  78.0521 4.5 41
  86.0197 1.9 17
  87.0262 4.7 42
  88.0348 7.6 69
  89.0428 40.3 368
  90.038 1.1 10
  90.0508 5.6 51
  91.0577 5.2 47
  92.0537 1.5 13
  93.0598 1.7 15
  98.0189 4.6 42
  99.0266 16.2 148
  100.0243 4.1 37
  101.0422 22.9 209
  102.0491 18.1 165
  103.0447 1.6 14
  103.0562 2.8 25
  104.053 1.6 14
  106.0682 1.4 12
  113.0412 30.9 282
  114.0459 23.9 218
  115.0567 87.5 800
  116.0522 10.6 96
  117.0591 7.1 64
  125.0409 25.9 236
  126.0477 34.6 316
  127.0556 64.2 587
  128.0579 54.5 498
  129.057 8 73
  130.0665 3.9 35
  137.0398 3.4 31
  138.0468 10.1 92
  139.0554 109.2 999
  140.0514 90.8 830
  141.0637 15.2 139
  142.0591 5.6 51
  143.0717 2.7 24
  149.0389 1.5 13
  150.0477 12.2 111
  151.0545 23.3 213
  152.0581 62.6 572
  153.0582 24.9 227
  154.0409 1.3 11
  154.0658 28.4 259
  155.0612 6.9 63
  163.0548 3.3 30
  164.0495 24.5 224
  165.0576 15.5 141
  166.0654 76.1 696
  167.0733 73.7 674
  168.0765 13.9 127
  169.0741 2.7 24
  176.0502 1.5 13
  177.0571 5 45
  178.0646 5.2 47
  179.061 22 201
  180.0793 8.2 75
  181.0766 7.3 66
  191.0598 15.1 138
  192.068 35.4 323
  193.0754 9.9 90
  194.0843 2.8 25
  195.0913 2.2 20
  196.0725 1.3 11
//