ACCESSION: MSBNK-LCSB-LU044252
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 3884
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3883
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 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$CHROMATOGRAPHY: RETENTION_TIME 14.882 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 13212059.80078
MS$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$SPLASH: splash10-00di-0921000000-86a6b2b337f7302224f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.019 C4H3O- 1 67.0189 0.71
68.9982 C3HO2- 1 68.9982 -0.22
82.006 C4H2O2- 1 82.006 -0.24
92.0268 C6H4O- 2 92.0268 0.06
93.0345 C6H5O- 2 93.0346 -0.97
95.0139 C5H3O2- 2 95.0139 0.12
106.0663 C7H8N- 1 106.0662 0.89
108.0217 C6H4O2- 2 108.0217 -0.01
120.0456 C7H6NO- 1 120.0455 0.64
122.0247 C6H4NO2- 1 122.0248 -0.24
123.0087 C6H3O3- 2 123.0088 -0.41
123.0318 C6H5NO2- 1 123.0326 -6.16
138.0195 C6H4NO3- 1 138.0197 -0.98
140.0353 C6H6NO3- 1 140.0353 -0.16
149.0483 C8H7NO2- 1 149.0482 0.35
150.056 C8H8NO2- 1 150.0561 -0.04
160.0771 C10H10NO- 1 160.0768 1.68
162.0562 C9H8NO2- 1 162.0561 0.81
164.0717 C9H10NO2- 1 164.0717 -0.01
166.0145 C7H4NO4- 1 166.0146 -0.33
181.0385 C8H7NO4- 2 181.0381 2.65
188.0953 C11H12N2O- 2 188.0955 -1.28
190.0511 C10H8NO3- 3 190.051 0.76
192.0304 C9H6NO4- 2 192.0302 0.91
192.0669 C10H10NO3- 2 192.0666 1.58
207.0538 C13H7N2O- 2 207.0564 -12.49
208.0615 C13H8N2O- 2 208.0642 -13.15
209.0717 C13H9N2O- 2 209.072 -1.69
210.056 C13H8NO2- 2 210.0561 -0.33
213.0426 C12H7NO3- 2 213.0431 -2.69
221.0362 C13H5N2O2- 2 221.0357 2.36
221.0693 C11H11NO4- 2 221.0694 -0.12
224.0717 C14H10NO2- 2 224.0717 0.03
228.0676 C13H10NO3- 2 228.0666 4.52
234.0774 C12H12NO4- 2 234.0772 1.04
235.1089 C12H15N2O3- 3 235.1088 0.5
237.0671 C14H9N2O2- 2 237.067 0.59
238.0507 C14H8NO3- 3 238.051 -1.11
239.0458 C13H7N2O3- 3 239.0462 -1.6
239.0828 C14H11N2O2- 2 239.0826 0.73
242.0823 C14H12NO3- 3 242.0823 0.01
244.0615 C13H10NO4- 2 244.0615 0
250.0748 C15H10N2O2- 2 250.0748 0.04
251.0584 C15H9NO3- 4 251.0588 -1.44
253.0617 C14H9N2O3- 3 253.0619 -0.8
253.075 C15H11NO3- 3 253.0744 2.08
254.0456 C14H8NO4- 3 254.0459 -1.07
254.0691 C14H10N2O3- 3 254.0697 -2.29
255.0773 C14H11N2O3- 3 255.0775 -0.89
257.0572 C13H9N2O4- 3 257.0568 1.66
264.0534 C15H8N2O3- 3 264.054 -2.35
265.0619 C15H9N2O3- 3 265.0619 0.03
265.0755 C16H11NO3- 3 265.0744 3.82
268.0614 C15H10NO4- 3 268.0615 -0.43
271.0725 C14H11N2O4- 3 271.0724 0.34
272.0564 C14H10NO5- 2 272.0564 -0.02
281.0565 C15H9N2O4- 2 281.0568 -1
282.0778 C16H12NO4- 2 282.0772 2.09
283.0358 C14H7N2O5- 3 283.036 -0.73
283.0857 C16H13NO4- 2 283.085 2.36
295.0723 C16H11N2O4- 3 295.0724 -0.53
296.0806 C16H12N2O4- 3 296.0803 1.28
297.161 C18H21N2O2- 3 297.1609 0.35
298.0593 C15H10N2O5- 3 298.0595 -0.63
313.083 C16H13N2O5- 3 313.083 0.05
341.1511 C19H21N2O4- 3 341.1507 1.3
355.1663 C20H23N2O4- 3 355.1663 -0.18
401.1509 C24H21N2O4- 1 401.1507 0.63
428.1614 C25H22N3O4- 1 428.1616 -0.47
429.1684 C25H23N3O4- 1 429.1694 -2.27
430.1544 C25H22N2O5- 1 430.1534 2.33
431.1485 C24H21N3O5- 2 431.1487 -0.39
446.1719 C25H24N3O5- 1 446.1721 -0.52
478.1983 C26H28N3O6- 1 478.1984 -0.07
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
67.019 6911.3 2
68.9982 4499.3 1
82.006 36011.7 10
92.0268 178672.8 52
93.0345 5110.5 1
95.0139 189239.5 55
106.0663 5407.8 1
108.0217 362692.1 105
120.0456 4324.7 1
122.0247 3420185 999
123.0087 16904.5 4
123.0318 4092.5 1
138.0195 7898.8 2
140.0353 150899.7 44
149.0483 8521.6 2
150.056 115340 33
160.0771 4538.2 1
162.0562 6126.5 1
164.0717 151080.2 44
166.0145 168751.4 49
181.0385 3970.2 1
188.0953 6130.2 1
190.0511 17770.1 5
192.0304 3562.6 1
192.0669 9067.3 2
207.0538 41578.8 12
208.0615 216074.9 63
209.0717 12430.8 3
210.056 6110.4 1
213.0426 13442.3 3
221.0362 5959.9 1
221.0693 35021.2 10
224.0717 419567.6 122
228.0676 3780.7 1
234.0774 4885.3 1
235.1089 4963.6 1
237.0671 27055.3 7
238.0507 8657.5 2
239.0458 33267.7 9
239.0828 4756.3 1
242.0823 9822.2 2
244.0615 5371.8 1
250.0748 8499 2
251.0584 16939.4 4
253.0617 14971.9 4
253.075 6485.2 1
254.0456 3471.5 1
254.0691 11997.4 3
255.0773 10635.1 3
257.0572 4311.3 1
264.0534 13305.9 3
265.0619 7336.5 2
265.0755 4817.5 1
268.0614 112172.3 32
271.0725 7533.4 2
272.0564 4319.1 1
281.0565 10190 2
282.0778 5651.5 1
283.0358 20109.7 5
283.0857 3743.9 1
295.0723 185637.8 54
296.0806 9821.3 2
297.161 9835.8 2
298.0593 88543.5 25
313.083 130848.6 38
341.1511 6117.8 1
355.1663 705035.3 205
401.1509 34561.8 10
428.1614 73001.2 21
429.1684 5494.9 1
430.1544 5914.6 1
431.1485 65372.7 19
446.1719 39082.5 11
478.1983 42117.2 12
//
