ACCESSION: MSBNK-Eawag-EQ01072102
RECORD_TITLE: Nifedipine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10721
CH$NAME: Nifedipine
CH$NAME: dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H18N2O6
CH$EXACT_MASS: 346.1164863
CH$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$LINK: CHEBI 7565
CH$LINK: KEGG C07266
CH$LINK: PUBCHEM CID:4485
CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4330
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.583 min
MS$FOCUSED_ION: BASE_PEAK 315.0977
MS$FOCUSED_ION: PRECURSOR_M/Z 347.1238
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0udi-0290000000-8796d17de8da971dc6c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0234 C6H4NO2+ 1 122.0237 -1.82
  142.0652 C10H8N+ 1 142.0651 0.8
  154.0651 C11H8N+ 1 154.0651 -0.43
  168.0809 C12H10N+ 1 168.0808 0.55
  170.0602 C11H8NO+ 1 170.06 1
  178.0654 C13H8N+ 1 178.0651 1.37
  182.084 C12H10N2+ 1 182.0838 0.64
  183.0914 C12H11N2+ 1 183.0917 -1.75
  195.0916 C13H11N2+ 1 195.0917 -0.33
  196.099 C13H12N2+ 1 196.0995 -2.39
  197.1071 C13H13N2+ 1 197.1073 -1.1
  209.0707 C13H9N2O+ 1 209.0709 -1.12
  211.0865 C13H11N2O+ 1 211.0866 -0.6
  212.0943 C13H12N2O+ 1 212.0944 -0.49
  214.0499 C12H8NO3+ 1 214.0499 -0.06
  218.081 C12H12NO3+ 1 218.0812 -0.89
  221.0709 C14H9N2O+ 1 221.0709 -0.36
  222.0542 C14H8NO2+ 1 222.055 -3.19
  222.079 C14H10N2O+ 1 222.0788 1.05
  227.0822 C13H11N2O2+ 1 227.0815 3.06
  228.0896 C13H12N2O2+ 1 228.0893 1.35
  232.0607 C12H10NO4+ 1 232.0604 1.2
  239.0816 C14H11N2O2+ 1 239.0815 0.59
  241.097 C14H13N2O2+ 1 241.0972 -0.67
  246.0762 C13H12NO4+ 1 246.0761 0.46
  253.0972 C15H13N2O2+ 1 253.0972 0.22
  254.1052 C15H14N2O2+ 1 254.105 0.67
  255.0765 C14H11N2O3+ 1 255.0764 0.2
  256.0845 C14H12N2O3+ 1 256.0842 0.9
  271.1078 C15H15N2O3+ 1 271.1077 0.41
  284.0924 C16H14NO4+ 1 284.0917 2.29
  315.0981 C16H15N2O5+ 1 315.0975 1.62
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  122.0234 1299762.4 55
  142.0652 434043.8 18
  154.0651 1402051.6 60
  168.0809 1531821 65
  170.0602 686545.8 29
  178.0654 704145 30
  182.084 1252461.5 53
  183.0914 1684456.8 72
  195.0916 7121351.5 306
  196.099 1321491.9 56
  197.1071 1583522.2 68
  209.0707 2542779.2 109
  211.0865 7248668 311
  212.0943 3485479.2 149
  214.0499 2593433.8 111
  218.081 335690.7 14
  221.0709 394363.5 16
  222.0542 591508.9 25
  222.079 1429413.4 61
  227.0822 412415.1 17
  228.0896 361663.9 15
  232.0607 492919.7 21
  239.0816 9614629 413
  241.097 4298030 184
  246.0762 1918615.2 82
  253.0972 7263841 312
  254.1052 23248838 999
  255.0765 1293314.1 55
  256.0845 809634.9 34
  271.1078 3340232.8 143
  284.0924 450178 19
  315.0981 1601031.1 68
//
