ACCESSION: MSBNK-LCSB-LU044202
RECORD_TITLE: Nicardipine; LC-ESI-QFT; MS2; CE: 30; 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 7818
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7816
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 14.916 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 480.2129
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21563568.5
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 2.99.2

PK$SPLASH: splash10-014i-1609000000-b8845d6d4faba37dfe08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.38
  65.0385 C5H5+ 1 65.0386 -1.24
  74.06 C3H8NO+ 1 74.06 -0.89
  91.0542 C7H7+ 1 91.0542 -0.51
  105.0699 C8H9+ 1 105.0699 -0.25
  148.112 C10H14N+ 1 148.1121 -0.7
  166.1226 C10H16NO+ 1 166.1226 -0.45
  210.0908 C14H12NO+ 2 210.0913 -2.8
  226.0864 C14H12NO2+ 2 226.0863 0.44
  239.0815 C14H11N2O2+ 2 239.0815 0.14
  254.0807 C15H12NO3+ 4 254.0812 -1.82
  255.0764 C14H11N2O3+ 3 255.0764 -0.04
  267.0893 C16H13NO3+ 3 267.089 1.31
  268.0962 C16H14NO3+ 4 268.0968 -2.26
  269.1047 C16H15NO3+ 3 269.1046 0.09
  283.0711 C15H11N2O4+ 2 283.0713 -0.94
  297.087 C16H13N2O4+ 3 297.087 0.04
  298.0947 C16H14N2O4+ 3 298.0948 -0.51
  299.0786 C16H13NO5+ 2 299.0788 -0.73
  301.0947 C16H15NO5+ 2 301.0945 0.82
  313.0822 C16H13N2O5+ 3 313.0819 0.87
  315.0973 C16H15N2O5+ 3 315.0975 -0.75
  331.0918 C16H15N2O6+ 3 331.0925 -2.05
  359.1237 C18H19N2O6+ 3 359.1238 -0.3
  480.2137 C26H30N3O6+ 1 480.2129 1.71
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  58.0651 81914.6 7
  65.0385 16196.1 1
  74.06 43601.8 3
  91.0542 2583126.5 223
  105.0699 298257 25
  148.112 6358727 549
  166.1226 3495956 302
  210.0908 22309.9 1
  226.0864 42819.1 3
  239.0815 12529 1
  254.0807 54327.3 4
  255.0764 14825.5 1
  267.0893 34832 3
  268.0962 41024.7 3
  269.1047 196398.5 16
  283.0711 194842.2 16
  297.087 12014 1
  298.0947 209083.7 18
  299.0786 65011 5
  301.0947 36143.1 3
  313.0822 24785.3 2
  315.0973 11556859 999
  331.0918 39686 3
  359.1237 2837430 245
  480.2137 47583.1 4
//