ACCESSION: MSBNK-Athens_Univ-AU230962
RECORD_TITLE: Nitrendipin; LC-ESI-QTOF; MS2; CE: Ramp 26.4-39.5 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 26.4-39.5 eV
AC$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 9.739 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 359.1246
MS$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$SPLASH: splash10-0002-9760000000-03dd6a9cd43e4ef03146
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  45.9925 NO2- 1 45.9935 -20.75
  82.0041 C4H2O2- 1 82.006 -23.6
  92.0266 C6H4O- 1 92.0268 -1.4
  95.0112 H3N2O4- 1 95.0098 14.83
  108.0193 CH4N2O4- 2 108.0177 14.93
  122.0245 C6H4NO2- 2 122.0248 -2.33
  140.0364 C6H6NO3- 2 140.0353 7.61
  149.0483 C8H7NO2- 2 149.0482 0.16
  150.0545 C5H10O5- 2 150.0534 7.59
  164.0711 C9H10NO2- 2 164.0717 -3.54
  166.0146 C7H4NO4- 2 166.0146 0.16
  178.0866 C10H12NO2- 2 178.0874 -4.08
  181.0371 C8H7NO4- 2 181.0381 -5.02
  207.0532 C10H9NO4- 2 207.0537 -2.34
  208.0683 C6H12N2O6- 2 208.0701 -8.78
  224.0719 C11H12O5- 2 224.069 12.74
  225.0692 C10[13]CH12O5- 1 225.0718 -11.51
  236.0932 C12H14NO4- 2 236.0928 1.66
  237.096 C11[13]CH14NO4- 1 237.0956 1.34
  239.0455 C13H7N2O3- 3 239.0462 -3.13
  253.0668 C12H13O6- 2 253.0718 -19.52
  268.059 C15H10NO4- 2 268.0615 -9.37
  282.0778 C16H12NO4- 1 282.0772 2.04
  298.0563 C15H10N2O5- 1 298.0595 -10.7
  309.0844 C17H13N2O4- 2 309.0881 -11.75
  312.0756 C16H12N2O5- 1 312.0752 1.41
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  45.9925 12860 999
  82.0041 768 59
  92.0266 1548 120
  95.0112 1324 102
  108.0193 1204 93
  122.0245 2648 205
  140.0364 2000 155
  149.0483 544 42
  150.0545 732 56
  164.0711 968 75
  166.0146 4340 337
  178.0866 592 45
  181.0371 448 34
  207.0532 544 42
  208.0683 332 25
  224.0719 3040 236
  225.0692 600 46
  236.0932 3872 300
  237.096 448 34
  239.0455 1000 77
  253.0668 472 36
  268.059 676 52
  282.0778 440 34
  298.0563 556 43
  309.0844 324 25
  312.0756 340 26
//