ACCESSION: MSBNK-LCSB-LU044256
RECORD_TITLE: Nicardipine; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 442
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3813
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3810
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Nicardipine
CH$NAME: 5-O-[2-[benzyl(methyl)amino]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: C₂₆H₂₉N₃O₆
CH$EXACT_MASS: 479.2056
CH$SMILES: COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
CH$IUPAC: InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
CH$LINK: CAS 55985-32-5
CH$LINK: CHEBI 7550
CH$LINK: KEGG C07264
CH$LINK: PUBCHEM CID:4474
CH$LINK: INCHIKEY ZBBHBTPTTSWHBA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4319

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.882 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 307.0283
MS$FOCUSED_ION: PRECURSOR_M/Z 478.1984
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13829220.19238
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 2.99.2

PK$SPLASH: splash10-0a4i-2930000000-2b76be180043f29daa7e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9986 C3NO- 1 65.9985 0.66
  79.019 C5H3O- 1 79.0189 0.16
  82.006 C4H2O2- 1 82.006 0.14
  95.0139 C5H3O2- 2 95.0139 0.36
  103.0428 C7H5N- 1 103.0427 0.08
  104.0507 C7H6N- 1 104.0506 0.89
  106.0663 C7H8N- 1 106.0662 0.75
  108.0218 C6H4O2- 2 108.0217 0.7
  108.0456 C6H6NO- 1 108.0455 1
  118.0662 C8H8N- 1 118.0662 -0.46
  120.0455 C7H6NO- 1 120.0455 0.45
  123.0087 C6H3O3- 2 123.0088 -0.47
  132.0457 C8H6NO- 1 132.0455 1.47
  136.0403 C7H6NO2- 1 136.0404 -0.88
  148.0403 C8H6NO2- 1 148.0404 -0.69
  149.0476 C8H7NO2- 2 149.0482 -3.95
  162.0197 C8H4NO3- 1 162.0197 0.2
  162.0563 C9H8NO2- 1 162.0561 1.28
  181.0532 C12H7NO- 2 181.0533 -0.37
  182.0375 C12H6O2- 2 182.0373 0.68
  183.0451 C12H7O2- 2 183.0452 -0.39
  193.0405 C12H5N2O- 2 193.0407 -1.18
  194.0613 C13H8NO- 2 194.0611 0.71
  195.069 C13H9NO- 2 195.069 0.17
  196.0404 C12H6NO2- 2 196.0404 -0.16
  196.0764 C13H10NO- 2 196.0768 -1.76
  205.0531 C14H7NO- 2 205.0533 -0.89
  206.0612 C14H8NO- 2 206.0611 0.16
  208.0405 C13H6NO2- 2 208.0404 0.44
  209.048 C13H7NO2- 2 209.0482 -0.93
  221.0361 C13H5N2O2- 2 221.0357 1.81
  222.0559 C14H8NO2- 2 222.0561 -0.88
  223.0639 C14H9NO2- 2 223.0639 0.29
  224.0718 C14H10NO2- 2 224.0717 0.64
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  65.9986 8114.1 206
  79.019 21687.4 551
  82.006 2310.6 58
  95.0139 18138.9 461
  103.0428 3885.5 98
  104.0507 19532.3 496
  106.0663 12009.2 305
  108.0218 39303.8 999
  108.0456 13350.4 339
  118.0662 1994.2 50
  120.0455 14529.4 369
  123.0087 2374.4 60
  132.0457 5211.4 132
  136.0403 3054 77
  148.0403 6436.6 163
  149.0476 2061.7 52
  162.0197 3950.7 100
  162.0563 22094.8 561
  181.0532 6727.7 170
  182.0375 10318 262
  183.0451 2355.8 59
  193.0405 3123.9 79
  194.0613 4932.7 125
  195.069 3271.7 83
  196.0404 5126.1 130
  196.0764 8730.7 221
  205.0531 8447.4 214
  206.0612 4050.1 102
  208.0405 17778.8 451
  209.048 8829.2 224
  221.0361 2482.1 63
  222.0559 6072.3 154
  223.0639 7067.8 179
  224.0718 19006.9 483
//