ACCESSION: MSBNK-LCSB-LU044251
RECORD_TITLE: Nicardipine; LC-ESI-QFT; MS2; CE: 15; 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 3811
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 15
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$FOCUSED_ION: PRECURSOR_INTENSITY 11899410.43945
MS$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$SPLASH: splash10-004i-0201900000-8d866a79a0453b066ece
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
92.0268 C6H4O- 2 92.0268 -0.03
95.0139 C5H3O2- 2 95.0139 0.44
108.0217 C6H4O2- 2 108.0217 0.49
122.0247 C6H4NO2- 1 122.0248 -0.05
140.0354 C6H6NO3- 1 140.0353 0.38
166.0145 C7H4NO4- 1 166.0146 -0.42
208.0615 C13H8N2O- 2 208.0642 -13.15
221.0696 C11H11NO4- 2 221.0694 1.12
224.0718 C14H10NO2- 2 224.0717 0.3
237.0664 C14H9N2O2- 2 237.067 -2.37
251.0586 C15H9NO3- 3 251.0588 -0.65
268.0615 C15H10NO4- 2 268.0615 0.02
282.0773 C16H12NO4- 3 282.0772 0.57
295.0722 C16H11N2O4- 3 295.0724 -0.64
298.0594 C15H10N2O5- 3 298.0595 -0.43
313.083 C16H13N2O5- 3 313.083 0.15
341.1503 C19H21N2O4- 3 341.1507 -1.2
355.1663 C20H23N2O4- 3 355.1663 -0.01
428.161 C25H22N3O4- 1 428.1616 -1.25
431.1475 C24H21N3O5- 2 431.1487 -2.79
446.1722 C25H24N3O5- 1 446.1721 0.17
478.1981 C26H28N3O6- 1 478.1984 -0.52
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
92.0268 48622.7 7
95.0139 10942.2 1
108.0217 25408.9 3
122.0247 1532279 225
140.0354 52559 7
166.0145 59340.1 8
208.0615 79589.5 11
221.0696 8694 1
224.0718 131378.3 19
237.0664 13605.3 2
251.0586 40618.2 5
268.0615 203143.1 29
282.0773 28150.4 4
295.0722 129113.6 19
298.0594 29383.7 4
313.083 541850.6 79
341.1503 9588.2 1
355.1663 683699.9 100
428.161 39778.7 5
431.1475 24432.9 3
446.1722 238603.2 35
478.1981 6776638 999
//
