ACCESSION: MSBNK-UFZ-WANA241325AF82PH
RECORD_TITLE: Nitrendipin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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: 360.13213636
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$LINK: CAS 39562-70-4
CH$LINK: CHEBI 7582
CH$LINK: KEGG D00629
CH$LINK: PUBCHEM CID:4507
CH$LINK: INCHIKEY PVHUJELLJLJGLN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4351
CH$LINK: COMPTOX DTXSID0023373

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.618 min

MS$FOCUSED_ION: BASE_PEAK 361.1392
MS$FOCUSED_ION: PRECURSOR_M/Z 361.1394
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7123431.5
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 3.11.2

PK$SPLASH: splash10-001i-1910000000-a51d0f70d105baa290fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0178 C4H3O+ 1 67.0178 -0.75
  84.0444 C4H6NO+ 1 84.0444 -0.05
  85.0283 C4H5O2+ 1 85.0284 -0.79
  99.0439 C5H7O2+ 1 99.0441 -1.19
  106.0651 C7H8N+ 1 106.0651 0.16
  115.0542 C9H7+ 1 115.0542 -0.14
  128.0621 C10H8+ 1 128.0621 0.03
  134.0601 C8H8NO+ 1 134.06 0.71
  139.054 C11H7+ 1 139.0542 -1.41
  140.0622 C11H8+ 1 140.0621 1.1
  141.0699 C11H9+ 1 141.0699 0.33
  152.0624 C12H8+ 1 152.0621 2.06
  154.0413 C11H6O+ 1 154.0413 -0.31
  154.0653 C11H8N+ 1 154.0651 1.44
  155.0491 C11H7O+ 1 155.0491 -0.22
  155.061 C10H7N2+ 1 155.0604 3.99
  165.07 C13H9+ 1 165.0699 0.56
  166.0651 C12H8N+ 1 166.0651 0.03
  166.0863 C9H12NO2+ 1 166.0863 0.15
  167.0731 C12H9N+ 1 167.073 0.95
  168.081 C12H10N+ 1 168.0808 1.13
  180.0809 C13H10N+ 1 180.0808 0.73
  181.0887 C13H11N+ 1 181.0886 0.73
  182.0962 C13H12N+ 1 182.0964 -1.37
  195.0682 C13H9NO+ 1 195.0679 1.49
  208.0758 C14H10NO+ 1 208.0757 0.31
  209.0833 C14H11NO+ 1 209.0835 -0.85
  210.0912 C14H12NO+ 1 210.0913 -0.48
  227.0934 C14H13NO2+ 1 227.0941 -2.98
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  67.0178 2685.3 309
  84.0444 1543.5 177
  85.0283 1493 172
  99.0439 3110.9 358
  106.0651 5032.1 580
  115.0542 1931.9 222
  128.0621 2801.9 323
  134.0601 3542.5 408
  139.054 2586.9 298
  140.0622 4284.7 494
  141.0699 2483.5 286
  152.0624 940.2 108
  154.0413 2296.6 264
  154.0653 1421.5 163
  155.0491 2445.6 281
  155.061 1433.6 165
  165.07 2311.1 266
  166.0651 2507 289
  166.0863 3690.4 425
  167.0731 2676.7 308
  168.081 3510.7 404
  180.0809 8663.9 999
  181.0887 5811.7 670
  182.0962 3493.6 402
  195.0682 1365.9 157
  208.0758 2717.3 313
  209.0833 4627.9 533
  210.0912 2737.3 315
  227.0934 975.4 112
//