ACCESSION: MSBNK-UFZ-WANA2413213166PH
RECORD_TITLE: Nitrendipin; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-0api-1940000000-5e0078838b7e28e37e74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0178 C4H3O+ 1 67.0178 -1.32
  84.0444 C4H6NO+ 1 84.0444 0.22
  85.0284 C4H5O2+ 1 85.0284 -0.43
  99.0441 C5H7O2+ 1 99.0441 0.12
  106.0652 C7H8N+ 1 106.0651 0.3
  115.0543 C9H7+ 1 115.0542 1.06
  118.0416 C8H6O+ 1 118.0413 2.59
  128.0621 C10H8+ 1 128.0621 0.03
  134.06 C8H8NO+ 1 134.06 -0.43
  139.0541 C11H7+ 1 139.0542 -0.64
  140.0622 C11H8+ 1 140.0621 0.88
  140.0706 C7H10NO2+ 1 140.0706 0.28
  141.0698 C11H9+ 1 141.0699 -0.21
  142.0412 C10H6O+ 1 142.0413 -1.12
  152.0624 C12H8+ 1 152.0621 2.46
  152.0707 C8H10NO2+ 1 152.0706 0.7
  153.07 C12H9+ 1 153.0699 0.64
  154.0413 C11H6O+ 1 154.0413 -0.01
  154.0651 C11H8N+ 1 154.0651 -0.35
  155.0493 C11H7O+ 1 155.0491 1.06
  165.0701 C13H9+ 1 165.0699 1.12
  166.0652 C12H8N+ 1 166.0651 0.67
  166.0863 C9H12NO2+ 1 166.0863 0.42
  167.0732 C12H9N+ 1 167.073 1.22
  168.057 C12H8O+ 1 168.057 -0.02
  168.0809 C12H10N+ 1 168.0808 0.49
  169.0887 C12H11N+ 1 169.0886 0.49
  180.0808 C13H10N+ 1 180.0808 0.31
  181.0886 C13H11N+ 1 181.0886 0.14
  182.0965 C13H12N+ 1 182.0964 0.14
  183.0679 C12H9NO+ 1 183.0679 0.28
  183.1042 C13H13N+ 1 183.1043 -0.43
  186.0549 C11H8NO2+ 1 186.055 -0.48
  194.0605 C13H8NO+ 1 194.06 2.2
  195.0679 C13H9NO+ 1 195.0679 0.08
  196.0755 C13H10NO+ 1 196.0757 -0.77
  197.0839 C13H11NO+ 1 197.0835 1.95
  200.0343 C11H6NO3+ 1 200.0342 0.58
  208.0756 C14H10NO+ 1 208.0757 -0.2
  209.0835 C14H11NO+ 1 209.0835 -0.12
  210.0913 C14H12NO+ 1 210.0913 -0.19
  211.0993 C14H13NO+ 1 211.0992 0.62
  226.0862 C14H12NO2+ 1 226.0863 -0.43
  227.0815 C13H11N2O2+ 1 227.0815 -0.08
  227.0941 C14H13NO2+ 1 227.0941 0.04
  255.0765 C14H11N2O3+ 1 255.0764 0.37
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  67.0178 7880.3 148
  84.0444 9188.7 172
  85.0284 9458.6 177
  99.0441 28502.1 536
  106.0652 6001.6 112
  115.0543 2639.9 49
  118.0416 2010.7 37
  128.0621 6604 124
  134.06 11314.4 212
  139.0541 3009.7 56
  140.0622 9386.7 176
  140.0706 6025.8 113
  141.0698 5350.1 100
  142.0412 1241.7 23
  152.0624 1542.9 29
  152.0707 3685.2 69
  153.07 3556.2 66
  154.0413 7715.6 145
  154.0651 2989.7 56
  155.0493 5384.7 101
  165.0701 4413.5 83
  166.0652 3381.7 63
  166.0863 33339 627
  167.0732 8258.9 155
  168.057 15419.5 290
  168.0809 9780 183
  169.0887 4038.7 75
  180.0808 22902.4 430
  181.0886 25188.6 473
  182.0965 18578.9 349
  183.0679 2301 43
  183.1042 8221.1 154
  186.0549 7805 146
  194.0605 2324.2 43
  195.0679 7259.5 136
  196.0755 6707.2 126
  197.0839 4232.9 79
  200.0343 9019.2 169
  208.0756 13936.6 262
  209.0835 53099.7 999
  210.0913 20641.7 388
  211.0993 7033.8 132
  226.0862 4385.9 82
  227.0815 12546 236
  227.0941 6062.2 114
  255.0765 9239.7 173
//