ACCESSION: MSBNK-UFZ-WANA2413237762PH
RECORD_TITLE: Nitrendipin; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-053r-1920000000-d2ea6b4be73675749bb0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0178 C4H3O+ 1 67.0178 -1.32
  84.0444 C4H6NO+ 1 84.0444 0.5
  85.0285 C4H5O2+ 1 85.0284 1.19
  99.0441 C5H7O2+ 1 99.0441 0.35
  106.0651 C7H8N+ 1 106.0651 -0.27
  115.0545 C9H7+ 1 115.0542 2.52
  118.0412 C8H6O+ 1 118.0413 -1.22
  128.0621 C10H8+ 1 128.0621 0.51
  134.0601 C8H8NO+ 1 134.06 0.14
  139.0541 C11H7+ 1 139.0542 -0.75
  140.0621 C11H8+ 1 140.0621 0.34
  140.0705 C7H10NO2+ 1 140.0706 -0.7
  141.0696 C11H9+ 1 141.0699 -1.62
  142.0415 C10H6O+ 1 142.0413 1.35
  152.0619 C12H8+ 1 152.0621 -0.85
  152.0713 C8H10NO2+ 1 152.0706 4.61
  153.0699 C12H9+ 1 153.0699 -0.16
  154.0413 C11H6O+ 1 154.0413 0.19
  154.0655 C11H8N+ 1 154.0651 2.33
  155.0487 C11H7O+ 1 155.0491 -2.88
  155.0606 C10H7N2+ 1 155.0604 1.53
  165.0697 C13H9+ 1 165.0699 -0.92
  166.0648 C12H8N+ 1 166.0651 -1.9
  166.0863 C9H12NO2+ 1 166.0863 0.42
  167.0732 C12H9N+ 1 167.073 1.31
  168.0572 C12H8O+ 1 168.057 1.16
  168.0809 C12H10N+ 1 168.0808 0.95
  169.0888 C12H11N+ 1 169.0886 1.13
  180.0808 C13H10N+ 1 180.0808 0.39
  181.0885 C13H11N+ 1 181.0886 -0.28
  182.0965 C13H12N+ 1 182.0964 0.39
  183.0681 C12H9NO+ 1 183.0679 1.2
  183.1047 C13H13N+ 1 183.1043 2.23
  186.055 C11H8NO2+ 1 186.055 0.01
  194.0605 C13H8NO+ 1 194.06 2.43
  195.0679 C13H9NO+ 1 195.0679 0.16
  196.0753 C13H10NO+ 1 196.0757 -2.17
  197.0837 C13H11NO+ 1 197.0835 0.94
  200.0343 C11H6NO3+ 1 200.0342 0.58
  208.0757 C14H10NO+ 1 208.0757 0.02
  209.0835 C14H11NO+ 1 209.0835 -0.27
  210.0913 C14H12NO+ 1 210.0913 -0.26
  211.0989 C14H13NO+ 1 211.0992 -1.05
  226.0862 C14H12NO2+ 1 226.0863 -0.16
  227.0815 C13H11N2O2+ 1 227.0815 -0.08
  227.0944 C14H13NO2+ 1 227.0941 1.46
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  67.0178 4159.6 237
  84.0444 4178.7 238
  85.0285 5233.9 298
  99.0441 9897.3 564
  106.0651 4421.5 252
  115.0545 2078.2 118
  118.0412 1280.9 73
  128.0621 5136.3 292
  134.0601 7441.6 424
  139.0541 2879.6 164
  140.0621 6740.4 384
  140.0705 1977.2 112
  141.0696 3439.8 196
  142.0415 1337.2 76
  152.0619 1664.3 94
  152.0713 1435.9 81
  153.0699 3064.4 174
  154.0413 3136.7 178
  154.0655 2103.8 119
  155.0487 3486.2 198
  155.0606 1400.1 79
  165.0697 2665.8 152
  166.0648 1961.8 111
  166.0863 10297 587
  167.0732 4438.5 253
  168.0572 3677.3 209
  168.0809 4198.4 239
  169.0888 1215.2 69
  180.0808 16400.5 935
  181.0885 10440.6 595
  182.0965 9483.5 540
  183.0681 1657.2 94
  183.1047 2710 154
  186.055 2116 120
  194.0605 1482.5 84
  195.0679 3400.5 193
  196.0753 3280.6 187
  197.0837 1806.8 103
  200.0343 1674.8 95
  208.0757 6751.4 384
  209.0835 17519.1 999
  210.0913 7265.2 414
  211.0989 1647 93
  226.0862 1752.9 99
  227.0815 1617.4 92
  227.0944 1397.8 79
//