ACCESSION: MSBNK-Eawag-EQ01072104
RECORD_TITLE: Nifedipine; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [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 7.287 min
MS$FOCUSED_ION: BASE_PEAK 347.1235
MS$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$SPLASH: splash10-0udm-0980000000-f51117832712edeb405f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0539 C9H7+ 1 115.0542 -2.53
  122.0236 C6H4NO2+ 1 122.0237 -0.12
  140.0496 C10H6N+ 1 140.0495 0.93
  142.0651 C10H8N+ 1 142.0651 -0.16
  155.06 C10H7N2+ 1 155.0604 -2.43
  156.0807 C11H10N+ 1 156.0808 -0.37
  166.0654 C12H8N+ 1 166.0651 1.7
  168.0653 C8H10NO3+ 1 168.0655 -1.13
  169.0762 C11H9N2+ 1 169.076 1.27
  170.0602 C11H8NO+ 1 170.06 0.77
  181.0759 C12H9N2+ 1 181.076 -0.48
  182.0832 C12H10N2+ 1 182.0838 -3.4
  183.0914 C12H11N2+ 1 183.0917 -1.29
  193.0761 C13H9N2+ 1 193.076 0.6
  194.0837 C13H10N2+ 1 194.0838 -0.65
  195.0916 C13H11N2+ 1 195.0917 -0.56
  196.0993 C13H12N2+ 1 196.0995 -1.02
  202.0779 C16H10+ 1 202.0777 0.9
  211.0861 C13H11N2O+ 1 211.0866 -2.25
  213.066 C12H9N2O2+ 1 213.0659 0.55
  214.0504 C12H8NO3+ 1 214.0499 2.44
  221.071 C14H9N2O+ 1 221.0709 0.2
  222.0791 C14H10N2O+ 1 222.0788 1.65
  223.0865 C14H11N2O+ 1 223.0866 -0.54
  226.0872 C14H12NO2+ 1 226.0863 3.98
  239.0816 C14H11N2O2+ 1 239.0815 0.47
  253.0971 C15H13N2O2+ 1 253.0972 -0.09
  254.1058 C15H14N2O2+ 1 254.105 3.17
  270.0752 C15H12NO4+ 1 270.0761 -3.23
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  115.0539 1056290.9 130
  122.0236 718392.8 88
  140.0496 364821.8 45
  142.0651 1196576.9 148
  155.06 314226.8 38
  156.0807 403454.4 49
  166.0654 552827.8 68
  168.0653 212612.7 26
  169.0762 514182.5 63
  170.0602 1802611.8 223
  181.0759 1359658.5 168
  182.0832 1364437.4 168
  183.0914 1761476.4 218
  193.0761 2616477.5 323
  194.0837 8071528 999
  195.0916 7999757.5 990
  196.0993 2827638 349
  202.0779 4710047 582
  211.0861 2042662 252
  213.066 528023.9 65
  214.0504 625315 77
  221.071 1142856.6 141
  222.0791 653906.1 80
  223.0865 5877119.5 727
  226.0872 2243187.2 277
  239.0816 3751151.5 464
  253.0971 5055210 625
  254.1058 4377832.5 541
  270.0752 973237 120
//
