ACCESSION: MSBNK-Athens_Univ-AU230958
RECORD_TITLE: Nitrendipin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
DATE: 2019.03.28
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2309

CH$NAME: Nitrendipin
CH$NAME: Nitrendipine
CH$NAME: 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₀N₂O₆
CH$EXACT_MASS: 360.1321364
CH$SMILES: CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC
CH$IUPAC: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3
CH$LINK: CAS 80873-62-7
CH$LINK: CHEBI 7582
CH$LINK: KEGG C07713
CH$LINK: PUBCHEM CID:4507
CH$LINK: INCHIKEY PVHUJELLJLJGLN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4351
CH$LINK: COMPTOX DTXSID0023373

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.779 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 359.1247
MS$FOCUSED_ION: PRECURSOR_M/Z 359.1249
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0079-0293000000-744b3589ed076b738d13
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0251 C6H4NO2- 2 122.0248 2.94
  123.0309 C3H7O5- 2 123.0299 8.37
  150.0546 C5H10O5- 2 150.0534 8.34
  164.0705 C9H10NO2- 2 164.0717 -7.11
  166.015 C7H4NO4- 2 166.0146 2.38
  178.087 C10H12NO2- 2 178.0874 -1.81
  192.102 C11H14NO2- 2 192.103 -5.15
  207.0534 C10H9NO4- 2 207.0537 -1.45
  208.0588 C10H10NO4- 1 208.0615 -13.2
  208.0975 C11H14NO3- 3 208.0979 -2.19
  221.0743 C14H9N2O- 3 221.072 10.02
  224.0709 C14H10NO2- 2 224.0717 -3.65
  225.0738 C13[13]CH10NO2- 1 225.0745 -3.15
  236.0923 C12H14NO4- 2 236.0928 -2.41
  237.0673 C14H9N2O2- 2 237.067 1.66
  237.0943 C11[13]CH14NO4- 1 237.0956 -5.67
  239.048 C13H7N2O3- 3 239.0462 7.41
  251.0596 C15H9NO3- 3 251.0588 3.36
  254.0659 C11H12NO6- 3 254.067 -4.36
  254.0761 C12H14O6- 2 254.0796 -13.57
  265.071 C13H13O6- 2 265.0718 -2.89
  268.0621 C15H10NO4- 2 268.0615 2.29
  282.0783 C16H12NO4- 1 282.0772 3.92
  283.0847 C16H13NO4- 1 283.085 -1
  295.0692 C16H11N2O4- 1 295.0724 -11.02
  296.0774 C16H12N2O4- 1 296.0803 -9.54
  298.0595 C15H10N2O5- 1 298.0595 -0.12
  299.0656 C14[13]CH10N2O5- 1 299.0623 10.9
  309.0868 C17H13N2O4- 1 309.0881 -4.25
  310.0903 C17H14N2O4- 2 310.0959 -18.06
  312.0747 C16H12N2O5- 1 312.0752 -1.39
  313.0817 C16H13N2O5- 1 313.083 -4.05
  327.0959 C17H15N2O5- 1 327.0986 -8.33
  328.1007 C16[13]CH15N2O5- 1 328.1015 -2.35
  359.1224 C18H19N2O6- 1 359.1249 -6.84
  360.128 C17[13]CH19N2O6- 1 360.1277 0.85
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  122.0251 4856 314
  123.0309 396 25
  150.0546 960 62
  164.0705 856 55
  166.015 404 26
  178.087 816 52
  192.102 300 19
  207.0534 380 24
  208.0588 588 38
  208.0975 572 37
  221.0743 380 24
  224.0709 4500 291
  225.0738 1160 75
  236.0923 15416 999
  237.0673 300 19
  237.0943 2100 136
  239.048 352 22
  251.0596 424 27
  254.0659 360 23
  254.0761 436 28
  265.071 312 20
  268.0621 1196 77
  282.0783 728 47
  283.0847 372 24
  295.0692 1412 91
  296.0774 656 42
  298.0595 1632 105
  299.0656 300 19
  309.0868 968 62
  310.0903 424 27
  312.0747 1672 108
  313.0817 1792 116
  327.0959 1388 89
  328.1007 416 26
  359.1224 3812 247
  360.128 1016 65
//