ACCESSION: MSBNK-Athens_Univ-AU230957
RECORD_TITLE: Nitrendipin; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 9.783 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 359.125
MS$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$SPLASH: splash10-0a4i-0019000000-8fe6421c1c74bf52ceca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0244 C6H4NO2- 2 122.0248 -2.54
  208.0606 C10H10NO4- 2 208.0615 -4.67
  208.098 C11H14NO3- 3 208.0979 0.25
  224.0704 C14H10NO2- 2 224.0717 -5.59
  236.0922 C12H14NO4- 2 236.0928 -2.74
  237.0953 C11[13]CH14NO4- 1 237.0956 -1.31
  251.0577 C15H9NO3- 3 251.0588 -4.22
  268.0621 C15H10NO4- 2 268.0615 2.2
  295.0709 C16H11N2O4- 1 295.0724 -5.13
  298.0586 C15H10N2O5- 1 298.0595 -2.99
  309.0867 C17H13N2O4- 1 309.0881 -4.37
  312.075 C16H12N2O5- 1 312.0752 -0.53
  313.0826 C16H13N2O5- 1 313.083 -1.22
  314.0899 C15[13]CH13N2O5- 1 314.0858 13.02
  327.0986 C17H15N2O5- 1 327.0986 -0.15
  328.1012 C16[13]CH15N2O5- 1 328.1015 -0.7
  359.1249 C18H19N2O6- 1 359.1249 0.09
  360.1281 C17[13]CH19N2O6- 1 360.1277 1.23
  361.1288 C16[13]C2H19N2O6- 1 361.131 -6.28
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  122.0244 4304 36
  208.0606 656 5
  208.098 664 5
  224.0704 2456 20
  236.0922 16348 137
  237.0953 1716 14
  251.0577 644 5
  268.0621 2900 24
  295.0709 1384 11
  298.0586 832 7
  309.0867 1280 10
  312.075 1208 10
  313.0826 5252 44
  314.0899 768 6
  327.0986 5628 47
  328.1012 1156 9
  359.1249 118348 999
  360.1281 23488 198
  361.1288 3388 28
//