ACCESSION: MSBNK-Athens_Univ-AU230960
RECORD_TITLE: Nitrendipin; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 9.744 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 359.1244
MS$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$SPLASH: splash10-0770-0590000000-7c80e13de60a73f91948
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  148.0396 C8H6NO2- 2 148.0404 -5.12
  149.0472 C8H7NO2- 2 149.0482 -6.78
  150.0553 C8H8NO2- 2 150.0561 -5.04
  162.0547 C6H10O5- 2 162.0534 8.26
  164.0702 C6H12O5- 2 164.069 7.42
  178.0836 C7H14O5- 2 178.0847 -6.12
  178.0934 C6H14N2O4- 1 178.0959 -14.34
  190.0502 C10H8NO3- 3 190.051 -4.07
  206.0636 C14H8NO- 2 206.0611 12.06
  207.063 C6H11N2O6- 2 207.0623 3.73
  208.052 C14H8O2- 2 208.053 -4.9
  223.0716 C10H11N2O4- 2 223.0724 -3.83
  224.0714 C14H10NO2- 2 224.0717 -1.4
  225.0755 C11H13O5- 3 225.0768 -6.18
  236.0924 C12H14NO4- 2 236.0928 -1.67
  239.0435 C10H9NO6- 3 239.0435 -0.2
  253.0584 C11H11NO6- 3 253.0592 -3.26
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  148.0396 300 189
  149.0472 596 376
  150.0553 360 227
  162.0547 708 447
  164.0702 572 361
  178.0836 388 245
  178.0934 336 212
  190.0502 344 217
  206.0636 356 225
  207.063 460 290
  208.052 384 242
  223.0716 324 204
  224.0714 1580 999
  225.0755 504 318
  236.0924 520 328
  239.0435 952 601
  253.0584 332 209
//