ACCESSION: MSBNK-Eawag-EQ01072106
RECORD_TITLE: Nifedipine; LC-ESI-QFT; MS2; CE: 50%; 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 50 % (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$SPLASH: splash10-0gbd-0910000000-f646052a79f21c3b004a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0387 C7H5+ 1 89.0386 1.66
  115.0541 C9H7+ 1 115.0542 -1.14
  128.0623 C10H8+ 1 128.0621 2.12
  129.0701 C10H9+ 1 129.0699 2.1
  139.0545 C11H7+ 1 139.0542 2.23
  140.0497 C10H6N+ 1 140.0495 1.47
  141.057 C10H7N+ 1 141.0573 -2
  141.0702 C11H9+ 1 141.0699 2.09
  142.065 C10H8N+ 1 142.0651 -0.8
  144.0445 C9H6NO+ 1 144.0444 0.66
  145.0651 C10H9O+ 1 145.0648 2
  152.0497 C11H6N+ 1 152.0495 1.59
  153.0572 C11H7N+ 1 153.0573 -0.9
  154.0649 C11H8N+ 1 154.0651 -1.48
  155.0602 C10H7N2+ 1 155.0604 -1.35
  166.0651 C12H8N+ 1 166.0651 -0.13
  167.0731 C12H9N+ 1 167.073 1.06
  170.0599 C11H8NO+ 1 170.06 -1.11
  179.0599 C12H7N2+ 1 179.0604 -2.73
  180.0679 C12H8N2+ 1 180.0682 -1.43
  181.0754 C12H9N2+ 1 181.076 -3.69
  192.068 C13H8N2+ 1 192.0682 -0.83
  193.0759 C13H9N2+ 1 193.076 -0.66
  194.0837 C13H10N2+ 1 194.0838 -0.65
  195.0915 C13H11N2+ 1 195.0917 -0.64
  196.0994 C13H12N2+ 1 196.0995 -0.63
  202.0776 C16H10+ 1 202.0777 -0.69
  211.0867 C13H11N2O+ 1 211.0866 0.72
  223.0868 C14H11N2O+ 1 223.0866 0.83
  226.086 C14H12NO2+ 1 226.0863 -1.22
  253.0971 C15H13N2O2+ 1 253.0972 -0.21
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  89.0387 330206 43
  115.0541 3340495.5 438
  128.0623 1022403 134
  129.0701 590212.1 77
  139.0545 641940.8 84
  140.0497 1250868.8 164
  141.057 484098.4 63
  141.0702 716933 94
  142.065 752329.5 98
  144.0445 475006.2 62
  145.0651 394292.1 51
  152.0497 648827.3 85
  153.0572 795639.6 104
  154.0649 2006448.5 263
  155.0602 790758.3 103
  166.0651 2226377.8 292
  167.0731 4294252 563
  170.0599 902638 118
  179.0599 2114849.5 277
  180.0679 535778 70
  181.0754 1298260 170
  192.068 1237160.2 162
  193.0759 6707014 880
  194.0837 2394832.2 314
  195.0915 7609207 999
  196.0994 375033.4 49
  202.0776 4912418.5 644
  211.0867 450381 59
  223.0868 2170669.8 284
  226.086 1016516.2 133
  253.0971 594630.2 78
//
