ACCESSION: MSBNK-BAFG-CSL23111010467
RECORD_TITLE: Nifedipine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-014l-0900000000-527b0e41ae54990f8f9f
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  42.0448 3.1 25
  62.0234 1.5 12
  63.03 5.1 42
  65.0459 5 41
  67.0236 2.2 18
  74.0209 5 41
  75.0288 13.4 110
  76.0372 5.2 42
  77.0443 35.1 289
  78.041 1.9 15
  78.0515 3.3 27
  87.0281 2.6 21
  88.0345 6.3 51
  89.0434 34.1 281
  90.0497 4.7 38
  91.0587 5.2 42
  92.0531 1.8 14
  93.0618 2.7 22
  98.0195 2.9 23
  99.0265 12.2 100
  100.0327 3.4 28
  101.0426 18.9 155
  102.0493 14.9 122
  103.0555 4.8 39
  104.0515 1.8 14
  113.0415 23.2 191
  114.0479 18.4 151
  115.0569 102 841
  116.0519 15.6 128
  117.06 9.3 76
  125.0408 24.1 198
  126.0487 36.9 304
  127.0556 78.3 645
  128.0583 67.3 555
  129.0589 9.5 78
  130.0667 5 41
  137.0417 1.9 15
  138.0476 8.3 68
  139.0559 108.3 893
  140.0519 99 816
  141.0654 25.3 208
  142.0652 9.3 76
  143.0742 4.3 35
  144.0438 1.7 14
  149.0408 1.8 14
  150.0474 9.6 79
  151.0544 24.4 201
  152.058 77.7 640
  153.0581 32.9 271
  154.066 47.4 391
  155.0614 12.7 104
  156.0766 1.6 13
  163.057 1.7 14
  164.05 19.2 158
  165.0584 15.8 130
  166.0663 93.5 771
  167.0735 121.1 999
  168.0791 28.7 236
  169.0754 5.1 42
  170.061 1.4 11
  177.0551 6.7 55
  178.0651 6.9 56
  179.0615 39.9 329
  180.0772 12.3 101
  181.0766 16.5 136
  182.0599 2.1 17
  182.0851 2.1 17
  191.0599 17.6 145
  192.0687 61.8 509
  193.0764 27.2 224
  194.083 7.2 59
  195.0913 8.1 66
  196.0759 3 24
  209.0769 1.4 11
//