ACCESSION: MSBNK-LCSB-LU044255
RECORD_TITLE: Nicardipine; LC-ESI-QFT; MS2; CE: 75; 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 3807
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3805
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 12031010.47754
MS$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$SPLASH: splash10-0a4i-2940000000-081310c3fd384910c6f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9986 C3NO- 1 65.9985 1.7
79.019 C5H3O- 1 79.0189 0.54
82.0059 C4H2O2- 1 82.006 -1.07
92.0143 C5H2NO- 1 92.0142 1.33
92.0269 C6H4O- 1 92.0268 1.05
94.0299 C5H4NO- 1 94.0298 0.98
95.0139 C5H3O2- 2 95.0139 0.36
103.043 C7H5N- 1 103.0427 2.45
104.0507 C7H6N- 1 104.0506 1.11
105.0585 C7H7N- 1 105.0584 0.89
106.0662 C7H8N- 1 106.0662 -0.33
108.0217 C6H4O2- 2 108.0217 0.49
108.0454 C6H6NO- 1 108.0455 -0.77
118.0664 C8H8N- 1 118.0662 1.35
120.0455 C7H6NO- 1 120.0455 0.51
122.0249 C6H4NO2- 1 122.0248 1.01
123.0089 C6H3O3- 2 123.0088 0.96
132.0457 C8H6NO- 1 132.0455 1.24
134.0614 C8H8NO- 1 134.0611 1.72
136.0407 C7H6NO2- 1 136.0404 2.04
148.0404 C8H6NO2- 1 148.0404 -0.07
149.0482 C8H7NO2- 1 149.0482 -0.16
150.0563 C8H8NO2- 1 150.0561 1.59
162.0198 C8H4NO3- 1 162.0197 0.58
162.0561 C9H8NO2- 1 162.0561 0.15
164.0715 C9H10NO2- 1 164.0717 -1.12
181.0389 C8H7NO4- 2 181.0381 4.5
181.0536 C12H7NO- 1 181.0533 1.82
182.0376 C12H6O2- 2 182.0373 1.6
182.0611 C12H8NO- 2 182.0611 -0.02
183.0452 C12H7O2- 2 183.0452 0.28
193.041 C12H5N2O- 1 193.0407 1.19
194.0614 C13H8NO- 1 194.0611 1.26
196.0406 C12H6NO2- 2 196.0404 0.78
196.0766 C13H10NO- 2 196.0768 -1.13
197.0484 C12H7NO2- 2 197.0482 1.02
199.0277 C11H5NO3- 3 199.0275 0.93
205.0534 C14H7NO- 2 205.0533 0.59
206.0612 C14H8NO- 2 206.0611 0.46
207.0569 C13H7N2O- 1 207.0564 2.47
207.0686 C14H9NO- 2 207.069 -1.97
208.0404 C13H6NO2- 2 208.0404 0.15
208.0659 C13H8N2O- 1 208.0642 7.9
208.0765 C14H10NO- 2 208.0768 -1.21
209.0483 C13H7NO2- 2 209.0482 0.24
209.0724 C13H9N2O- 2 209.072 1.96
210.0565 C13H8NO2- 2 210.0561 2.21
211.064 C13H9NO2- 2 211.0639 0.62
212.0352 C12H6NO3- 3 212.0353 -0.7
221.0357 C13H5N2O2- 2 221.0357 0.22
222.0563 C14H8NO2- 2 222.0561 1.04
223.0635 C14H9NO2- 2 223.0639 -1.69
224.0718 C14H10NO2- 2 224.0717 0.44
227.0592 C13H9NO3- 3 227.0588 1.91
239.0467 C13H7N2O3- 4 239.0462 1.85
253.0616 C14H9N2O3- 3 253.0619 -0.86
268.0625 C15H10NO4- 2 268.0615 3.44
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
65.9986 5557.1 48
79.019 29059.3 255
82.0059 9252.6 81
92.0143 2356.7 20
92.0269 6611.3 58
94.0299 2018.2 17
95.0139 50717.7 446
103.043 2552.3 22
104.0507 28341.9 249
105.0585 3903.2 34
106.0662 25178.5 221
108.0217 113471.2 999
108.0454 15384.7 135
118.0664 3829.2 33
120.0455 16957.6 149
122.0249 16665.6 146
123.0089 3918.9 34
132.0457 3450.3 30
134.0614 5103.9 44
136.0407 3480.9 30
148.0404 18458.5 162
149.0482 14359.1 126
150.0563 10976.7 96
162.0198 3432.8 30
162.0561 34436.6 303
164.0715 12778.2 112
181.0389 3822.9 33
181.0536 8163.4 71
182.0376 7294.7 64
182.0611 4836.8 42
183.0452 3600.1 31
193.041 5775.8 50
194.0614 5044.1 44
196.0406 12234.8 107
196.0766 14443.5 127
197.0484 2838.2 24
199.0277 8310.7 73
205.0534 10552.3 92
206.0612 7284 64
207.0569 5394.7 47
207.0686 4814.6 42
208.0404 19114 168
208.0659 2120.5 18
208.0765 3474.1 30
209.0483 20730.5 182
209.0724 3306.9 29
210.0565 8063.7 70
211.064 2607 22
212.0352 3613.7 31
221.0357 3735.4 32
222.0563 6867.9 60
223.0635 14905.6 131
224.0718 76381.1 672
227.0592 3090.4 27
239.0467 6126.9 53
253.0616 3347.2 29
268.0625 3590.2 31
//
