ACCESSION: MSBNK-Eawag-EQ01072103
RECORD_TITLE: Nifedipine; LC-ESI-QFT; MS2; CE: 25%; 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 25 % (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$SPLASH: splash10-0udi-0490000000-b61b36359a1f4dd15685
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0236 C6H4NO2+ 1 122.0237 -0.06
  142.0651 C10H8N+ 1 142.0651 0.06
  154.0649 C11H8N+ 1 154.0651 -1.78
  168.0809 C12H10N+ 1 168.0808 0.61
  170.0602 C11H8NO+ 1 170.06 1.22
  178.0654 C13H8N+ 1 178.0651 1.69
  182.0833 C12H10N2+ 1 182.0838 -2.82
  183.0917 C12H11N2+ 1 183.0917 -0.04
  193.0765 C13H9N2+ 1 193.076 2.66
  194.0835 C13H10N2+ 1 194.0838 -1.6
  195.0915 C13H11N2+ 1 195.0917 -0.8
  196.0993 C13H12N2+ 1 196.0995 -1.17
  202.0777 C16H10+ 1 202.0777 -0.16
  209.0706 C13H9N2O+ 1 209.0709 -1.85
  210.0922 C14H12NO+ 1 210.0913 4.33
  211.0625 C13H9NO2+ 1 211.0628 -1.5
  211.0859 C13H11N2O+ 1 211.0866 -3.19
  212.0945 C13H12N2O+ 1 212.0944 0.43
  214.0497 C12H8NO3+ 1 214.0499 -0.91
  221.0712 C14H9N2O+ 1 221.0709 0.96
  222.0545 C14H8NO2+ 1 222.055 -1.83
  222.0783 C14H10N2O+ 1 222.0788 -2.13
  223.0864 C14H11N2O+ 1 223.0866 -0.88
  228.0897 C13H12N2O2+ 1 228.0893 1.7
  232.0605 C12H10NO4+ 1 232.0604 0.13
  239.0815 C14H11N2O2+ 1 239.0815 -0.17
  253.0973 C15H13N2O2+ 1 253.0972 0.58
  254.1052 C15H14N2O2+ 1 254.105 0.89
  268.0978 C16H14NO3+ 1 268.0968 3.63
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  122.0236 1622990 108
  142.0651 1023343.6 68
  154.0649 1452865.4 97
  168.0809 1704908.6 114
  170.0602 1778537.2 119
  178.0654 656683.1 44
  182.0833 1448788.5 97
  183.0917 2261155.5 151
  193.0765 598804.8 40
  194.0835 4243352.5 284
  195.0915 6676782.5 448
  196.0993 2621150.2 175
  202.0777 4575789.5 307
  209.0706 1604598.8 107
  210.0922 330988.4 22
  211.0625 796147.3 53
  211.0859 3788118.2 254
  212.0945 1307574.5 87
  214.0497 1663896.6 111
  221.0712 546586.9 36
  222.0545 246722.7 16
  222.0783 1596092.2 107
  223.0864 4337352 291
  228.0897 583802.7 39
  232.0605 699635 46
  239.0815 4444016 298
  253.0973 6274844 421
  254.1052 14882039 999
  268.0978 451334.7 30
//
