ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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
CH$LINK: COMPTOX DTXSID0023373

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//