ACCESSION: MSBNK-Athens_Univ-AU230959
RECORD_TITLE: Nitrendipin; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 9.767 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 359.1248
MS$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$SPLASH: splash10-0079-0590000000-5c0ab2f31ca3651ee07d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0246 C6H4NO2- 2 122.0248 -1.34
  149.047 C8H7NO2- 2 149.0482 -8.02
  150.0573 C8H8NO2- 1 150.0561 8.07
  160.0774 C10H10NO- 2 160.0768 3.7
  162.0619 C5H10N2O4- 1 162.0646 -16.98
  163.0641 C9H9NO2- 2 163.0639 1.22
  164.0714 C9H10NO2- 2 164.0717 -1.9
  166.0899 C9H12NO2- 1 166.0874 15.17
  178.0869 C10H12NO2- 2 178.0874 -2.62
  190.0506 C10H8NO3- 3 190.051 -1.85
  207.0549 C10H9NO4- 2 207.0537 5.87
  221.0651 C15H9O2- 2 221.0608 19.31
  224.0716 C14H10NO2- 2 224.0717 -0.39
  225.073 C13[13]CH10NO2- 1 225.0745 -6.83
  236.0921 C12H14NO4- 2 236.0928 -2.98
  237.0678 C14H9N2O2- 2 237.067 3.56
  237.0934 C11[13]CH14NO4- 1 237.0956 -9.25
  239.046 C13H7N2O3- 3 239.0462 -0.87
  253.0589 C11H11NO6- 3 253.0592 -0.99
  268.0588 C15H10NO4- 2 268.0615 -10.07
  282.0763 C16H12NO4- 1 282.0772 -3.02
  298.0681 C16H12NO5- 1 298.0721 -13.26
  312.0706 C16H12N2O5- 2 312.0752 -14.67
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  122.0246 1196 319
  149.047 892 238
  150.0573 732 195
  160.0774 376 100
  162.0619 308 82
  163.0641 528 141
  164.0714 1092 291
  166.0899 416 111
  178.0869 896 239
  190.0506 340 90
  207.0549 632 168
  221.0651 316 84
  224.0716 2736 731
  225.073 552 147
  236.0921 3736 999
  237.0678 328 87
  237.0934 552 147
  239.046 976 260
  253.0589 416 111
  268.0588 656 175
  282.0763 588 157
  298.0681 324 86
  312.0706 324 86
//