ACCESSION: MSBNK-Eawag-EQ01072101
RECORD_TITLE: Nifedipine; LC-ESI-QFT; MS2; CE: 15%; 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 15 % (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$SPLASH: splash10-014i-0069000000-ca2ae03653cb969269b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  195.0915 C13H11N2+ 1 195.0917 -0.8
  211.0866 C13H11N2O+ 1 211.0866 0.19
  239.0815 C14H11N2O2+ 1 239.0815 0.14
  241.0971 C14H13N2O2+ 1 241.0972 -0.22
  246.0761 C13H12NO4+ 1 246.0761 -0.1
  253.0975 C15H13N2O2+ 1 253.0972 1.24
  254.1052 C15H14N2O2+ 1 254.105 0.67
  255.0765 C14H11N2O3+ 1 255.0764 0.44
  271.1077 C15H15N2O3+ 1 271.1077 0.07
  315.0977 C16H15N2O5+ 1 315.0975 0.36
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  195.0915 1990700.4 37
  211.0866 1826268.5 34
  239.0815 5458971 104
  241.0971 3440925.8 65
  246.0761 4979326.5 94
  253.0975 2026924.5 38
  254.1052 5212655.5 99
  255.0765 1706453.2 32
  271.1077 13029615 248
  315.0977 52366964 999
//
