ACCESSION: MSBNK-BAFG-CSL23111010471
RECORD_TITLE: Nifedipine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-004r-4900000000-ac69f93bc17ea2279f97
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  42.046 2 30
  43.0309 0.8 12
  50.0251 5 75
  52.0284 0.9 13
  61.0152 3.2 48
  62.0223 7.8 118
  63.0302 18.5 280
  64.0246 0.9 13
  65.0459 8.2 124
  67.0237 1.9 28
  73.0134 1.7 25
  74.0208 18.8 284
  75.0287 29 439
  76.036 9.9 150
  77.0446 38.6 585
  78.0418 1.5 22
  78.0524 4 60
  85.0125 2.3 34
  86.02 7.2 109
  87.0272 11.9 180
  88.0344 12 181
  89.0433 41.6 630
  90.0369 1.6 24
  90.0496 3.2 48
  91.0576 2.5 37
  92.0546 1.2 18
  98.0188 13.1 198
  99.0264 16.9 256
  100.0283 6.7 101
  101.0417 14.5 219
  102.0495 16.5 250
  103.0472 0.7 10
  103.0589 0.9 13
  104.0544 0.9 13
  106.0676 0.9 13
  110.0184 1.3 19
  111.0251 1.9 28
  112.0296 2.4 36
  113.0417 33.4 506
  114.0448 13.7 207
  115.0573 40.7 616
  116.0526 4.3 65
  117.0602 2.1 31
  123.0139 1.4 21
  124.0339 1.5 22
  125.041 9.4 142
  126.0485 26.7 404
  127.0561 25.8 391
  128.0578 17.9 271
  129.0469 1.5 22
  129.0601 1 15
  130.0673 1 15
  137.0406 7.1 107
  138.0477 9.7 147
  139.0561 65.9 999
  140.0518 40.3 610
  141.0629 3.6 54
  149.0411 1.5 22
  150.0467 11.3 171
  151.0542 16.2 245
  152.0606 21.1 319
  153.0583 5.3 80
  154.0666 4.9 74
  155.0624 1 15
  163.0531 2.8 42
  164.0504 21.8 330
  165.0531 7.4 112
  166.0662 21.7 328
  167.0747 9.2 139
  168.0732 1.5 22
  177.0591 1.8 27
  178.0663 1.9 28
  179.0623 2.6 39
  180.0601 0.7 10
  180.0809 0.9 13
  181.0803 0.7 10
  191.0609 5.7 86
  192.0674 4.9 74
  193.0738 0.8 12
//