MassBank Record: SM849851



 Nitrendipin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM849851
RECORD_TITLE: Nitrendipin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8498

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: 360.13214 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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.651 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 359.1249 MS$FOCUSED_ION: PRECURSOR_M/Z 359.1249 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0ab9-2539000000-3d9a9111a145f234fc24 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 82.0044 C2N3O- 1 82.0047 -3.53 92.0253 C4H2N3- 1 92.0254 -1.31 93.0331 C4H3N3- 1 93.0332 -1.57 95.0125 C3HN3O- 1 95.0125 -0.54 108.0206 C4H2N3O- 1 108.0203 2.68 122.0242 C6H4NO2- 1 122.0248 -4.81 123.0082 C6H3O3- 1 123.0088 -4.64 134.0609 C8H8NO- 1 134.0611 -1.8 136.0402 C7H6NO2- 1 136.0404 -1.61 140.0352 C6H6NO3- 1 140.0353 -1.04 146.0609 C9H8NO- 1 146.0611 -1.3 149.0483 C8H7NO2- 1 149.0482 0.67 150.0561 C8H8NO2- 1 150.0561 0.44 160.0766 C10H10NO- 1 160.0768 -1.1 162.0563 C9H8NO2- 1 162.0561 1.54 163.0638 C9H9NO2- 1 163.0639 -0.56 164.0718 C9H10NO2- 1 164.0717 0.43 166.0146 C7H4NO4- 1 166.0146 0.29 166.0874 C9H12NO2- 1 166.0874 0.27 177.0795 C10H11NO2- 1 177.0795 -0.08 178.0873 C10H12NO2- 1 178.0874 -0.2 192.1031 C11H14NO2- 1 192.103 0.32 207.0539 C10H9NO4- 1 207.0537 0.76 208.0616 C10H10NO4- 1 208.0615 0.37 208.0977 C11H14NO3- 1 208.0979 -0.92 209.0477 C13H7NO2- 1 209.0482 -2.45 209.0721 C13H9N2O- 1 209.072 0.29 221.0361 C13H5N2O2- 1 221.0357 2.03 221.0697 C11H11NO4- 1 221.0694 1.69 222.0776 C11H12NO4- 1 222.0772 1.72 223.064 C14H9NO2- 1 223.0639 0.51 224.0718 C14H10NO2- 1 224.0717 0.27 236.0929 C12H14NO4- 1 236.0928 0.11 237.0672 C14H9N2O2- 1 237.067 0.84 239.0466 C13H7N2O3- 1 239.0462 1.51 242.0825 C14H12NO3- 1 242.0823 1.06 251.0588 C15H9NO3- 1 251.0588 0 253.0617 C14H9N2O3- 1 253.0619 -0.76 254.07 C14H10N2O3- 1 254.0697 1.09 264.054 C15H8N2O3- 1 264.054 -0.16 265.0747 C16H11NO3- 1 265.0744 0.79 268.0615 C15H10NO4- 1 268.0615 -0.08 279.0901 C17H13NO3- 1 279.0901 -0.11 281.0566 C15H9N2O4- 1 281.0568 -0.5 282.0773 C16H12NO4- 1 282.0772 0.52 283.0364 C14H7N2O5- 1 283.036 1.36 283.0842 C16H13NO4- 1 283.085 -2.99 295.0725 C16H11N2O4- 1 295.0724 0.36 296.0925 C17H14NO4- 1 296.0928 -1.14 298.0594 C15H10N2O5- 1 298.0595 -0.27 299.0672 C15H11N2O5- 1 299.0673 -0.52 309.0879 C17H13N2O4- 1 309.0881 -0.55 312.0752 C16H12N2O5- 1 312.0752 0.15 313.0831 C16H13N2O5- 1 313.083 0.3 327.0986 C17H15N2O5- 1 327.0986 -0.06 359.125 C18H19N2O6- 1 359.1249 0.26 PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 82.0044 266574.6 22 92.0253 2211451.2 184 93.0331 14976.2 1 95.0125 553058.2 46 108.0206 1068780 89 122.0242 6017933 501 123.0082 38432.2 3 134.0609 14733.6 1 136.0402 13052.5 1 140.0352 89048.1 7 146.0609 12853.8 1 149.0483 106599.3 8 150.0561 173594.4 14 160.0766 62354.3 5 162.0563 31649.7 2 163.0638 46558.1 3 164.0718 156791 13 166.0146 503051.2 41 166.0874 62015.3 5 177.0795 12859.5 1 178.0873 117086.6 9 192.1031 48198.4 4 207.0539 81809 6 208.0616 79673.8 6 208.0977 60400.1 5 209.0477 36047.5 3 209.0721 19741.6 1 221.0361 17520.9 1 221.0697 54058.8 4 222.0776 21804.5 1 223.064 37711 3 224.0718 1009708.6 84 236.0929 2174019.2 181 237.0672 58279.9 4 239.0466 86192.1 7 242.0825 16990.5 1 251.0588 58971.1 4 253.0617 52180.2 4 254.07 21729.5 1 264.054 12739.9 1 265.0747 64920.9 5 268.0615 415995 34 279.0901 49027.6 4 281.0566 14558.5 1 282.0773 138512.6 11 283.0364 16445 1 283.0842 14360.8 1 295.0725 179952.8 15 296.0925 42369.9 3 298.0594 183275.8 15 299.0672 12016.4 1 309.0879 177632.2 14 312.0752 162348.8 13 313.0831 463234.9 38 327.0986 521794.3 43 359.125 11976630 999 //