ACCESSION: MSBNK-Eawag-EQ01072105
RECORD_TITLE: Nifedipine; LC-ESI-QFT; MS2; CE: 40%; 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 40 % (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$SPLASH: splash10-0f6y-0930000000-334eb3cb49830a35ff9b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0542 C9H7+ 1 115.0542 -0.08
  116.0499 C8H6N+ 1 116.0495 3.89
  122.0236 C6H4NO2+ 1 122.0237 -0.75
  128.0499 C9H6N+ 1 128.0495 2.98
  128.0623 C10H8+ 1 128.0621 2
  129.0701 C10H9+ 1 129.0699 1.51
  130.0652 C9H8N+ 1 130.0651 0.81
  140.0492 C10H6N+ 1 140.0495 -1.69
  141.0575 C10H7N+ 1 141.0573 1.14
  141.0705 C11H9+ 1 141.0699 4.69
  142.0655 C10H8N+ 1 142.0651 2.85
  144.0442 C9H6NO+ 1 144.0444 -1.46
  152.0498 C11H6N+ 1 152.0495 1.89
  154.0651 C11H8N+ 1 154.0651 -0.2
  155.0603 C10H7N2+ 1 155.0604 -0.36
  166.0651 C12H8N+ 1 166.0651 -0.23
  167.0734 C12H9N+ 1 167.073 2.8
  170.0598 C11H8NO+ 1 170.06 -1.29
  179.0603 C12H7N2+ 1 179.0604 -0.25
  181.0758 C12H9N2+ 1 181.076 -1.24
  182.0835 C12H10N2+ 1 182.0838 -1.89
  183.0916 C12H11N2+ 1 183.0917 -0.37
  192.0678 C13H8N2+ 1 192.0682 -1.87
  193.0761 C13H9N2+ 1 193.076 0.36
  194.0838 C13H10N2+ 1 194.0838 -0.49
  195.0553 C12H7N2O+ 1 195.0553 0.19
  195.0917 C13H11N2+ 1 195.0917 -0.01
  197.0712 C12H9N2O+ 1 197.0709 1.44
  202.0776 C16H10+ 1 202.0777 -0.38
  210.0916 C14H12NO+ 1 210.0913 1.2
  211.0867 C13H11N2O+ 1 211.0866 0.35
  213.0654 C12H9N2O2+ 1 213.0659 -2.31
  221.0708 C14H9N2O+ 1 221.0709 -0.63
  223.0866 C14H11N2O+ 1 223.0866 -0.13
  224.0706 C14H10NO2+ 1 224.0706 -0.02
  226.0864 C14H12NO2+ 1 226.0863 0.74
  239.0815 C14H11N2O2+ 1 239.0815 -0.17
  253.0974 C15H13N2O2+ 1 253.0972 0.82
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  115.0542 2587577 248
  116.0499 260368.4 24
  122.0236 312091.9 29
  128.0499 375447.7 36
  128.0623 415402.5 39
  129.0701 517571.1 49
  130.0652 458647.7 44
  140.0492 859543 82
  141.0575 351089.8 33
  141.0705 437466 41
  142.0655 1212273.4 116
  144.0442 369162.2 35
  152.0498 509796.7 48
  154.0651 1494189.6 143
  155.0603 627338.1 60
  166.0651 1460476.8 140
  167.0734 3054721.8 293
  170.0598 1305242.5 125
  179.0603 1983574.2 190
  181.0758 1786595.2 171
  182.0835 1054689.4 101
  183.0916 1338737.8 128
  192.0678 539316.4 51
  193.0761 6699840.5 643
  194.0838 5380111 516
  195.0553 527942.6 50
  195.0917 10408798 999
  197.0712 329129.7 31
  202.0776 4895719 469
  210.0916 638959.6 61
  211.0867 1136343.4 109
  213.0654 303534.6 29
  221.0708 1703811 163
  223.0866 4951539 475
  224.0706 245776 23
  226.0864 1874188.1 179
  239.0815 2196523 210
  253.0974 2514803.2 241
//
