ACCESSION: MSBNK-LCSB-LU044254
RECORD_TITLE: Nicardipine; LC-ESI-QFT; MS2; CE: 60; 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 3822
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3819
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 14352206.1709
MS$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$SPLASH: splash10-05fr-2940000000-35f1ef10967467712257
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9986 C3NO- 1 65.9985 0.31
67.0191 C4H3O- 1 67.0189 1.73
68.9984 C3HO2- 1 68.9982 3.43
69.0347 C4H5O- 1 69.0346 1.19
79.019 C5H3O- 1 79.0189 0.25
82.0061 C4H2O2- 1 82.006 0.51
92.014 C5H2NO- 1 92.0142 -2.15
92.0268 C6H4O- 2 92.0268 0.06
92.0508 C6H6N- 1 92.0506 2.89
94.03 C5H4NO- 1 94.0298 1.95
95.0139 C5H3O2- 2 95.0139 0.2
97.0295 C5H5O2- 2 97.0295 0.26
104.0505 C7H6N- 1 104.0506 -0.36
105.0584 C7H7N- 1 105.0584 -0.41
106.0662 C7H8N- 1 106.0662 0.1
108.0217 C6H4O2- 2 108.0217 0.13
118.0663 C8H8N- 1 118.0662 0.32
120.0455 C7H6NO- 1 120.0455 0.13
122.0247 C6H4NO2- 1 122.0248 -0.05
123.0089 C6H3O3- 2 123.0088 1.02
132.0456 C8H6NO- 1 132.0455 0.55
134.0611 C8H8NO- 1 134.0611 0.02
136.0404 C7H6NO2- 1 136.0404 -0.1
138.0199 C6H4NO3- 1 138.0197 2
140.0352 C6H6NO3- 1 140.0353 -1.14
148.0404 C8H6NO2- 1 148.0404 0.13
149.0482 C8H7NO2- 1 149.0482 -0.26
150.0561 C8H8NO2- 1 150.0561 0.17
162.0561 C9H8NO2- 1 162.0561 0.53
164.0356 C8H6NO3- 2 164.0353 1.81
164.0717 C9H10NO2- 1 164.0717 0.18
166.0146 C7H4NO4- 1 166.0146 0.41
181.0379 C8H7NO4- 1 181.0381 -0.64
181.0536 C12H7NO- 1 181.0533 1.48
182.0371 C12H6O2- 2 182.0373 -1.08
182.0613 C12H8NO- 1 182.0611 0.82
190.0509 C10H8NO3- 3 190.051 -0.6
193.041 C12H5N2O- 1 193.0407 1.19
194.0612 C13H8NO- 2 194.0611 0.08
195.0686 C13H9NO- 2 195.069 -1.62
196.0404 C12H6NO2- 2 196.0404 0.15
196.0768 C13H10NO- 2 196.0768 0.27
197.0482 C12H7NO2- 2 197.0482 -0.3
199.0276 C11H5NO3- 3 199.0275 0.39
205.053 C14H7NO- 2 205.0533 -1.71
206.0612 C14H8NO- 2 206.0611 0.16
207.0561 C13H7N2O- 2 207.0564 -1.36
207.0691 C14H9NO- 2 207.069 0.69
208.0404 C13H6NO2- 2 208.0404 -0.14
208.0634 C13H8N2O- 2 208.0642 -4.06
208.0768 C14H10NO- 2 208.0768 0.26
209.0484 C13H7NO2- 2 209.0482 0.97
209.0715 C13H9N2O- 2 209.072 -2.71
210.0558 C13H8NO2- 2 210.0561 -1.35
211.0635 C13H9NO2- 2 211.0639 -1.77
212.0354 C12H6NO3- 3 212.0353 0.16
221.0355 C13H5N2O2- 2 221.0357 -0.61
222.0562 C14H8NO2- 2 222.0561 0.7
223.0639 C14H9NO2- 2 223.0639 0.29
224.0717 C14H10NO2- 2 224.0717 0.17
225.068 C13H9N2O2- 2 225.067 4.46
227.0587 C13H9NO3- 3 227.0588 -0.58
228.0671 C13H10NO3- 3 228.0666 1.91
237.0675 C14H9N2O2- 3 237.067 2.14
238.0508 C14H8NO3- 3 238.051 -0.66
239.0463 C13H7N2O3- 3 239.0462 0.51
240.0668 C14H10NO3- 3 240.0666 0.82
241.0622 C13H9N2O3- 3 241.0619 1.41
249.067 C15H9N2O2- 2 249.067 0.28
253.062 C14H9N2O3- 3 253.0619 0.59
253.0748 C15H11NO3- 3 253.0744 1.6
255.0774 C14H11N2O3- 3 255.0775 -0.3
257.0565 C13H9N2O4- 2 257.0568 -1.19
265.062 C15H9N2O3- 4 265.0619 0.38
268.0612 C15H10NO4- 3 268.0615 -1.11
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
65.9986 3680 14
67.0191 4533.7 18
68.9984 2814.3 11
69.0347 2790.9 11
79.019 18314.2 74
82.0061 19634.9 79
92.014 2693.5 10
92.0268 14396.7 58
92.0508 4299.6 17
94.03 4869 19
95.0139 128513 519
97.0295 2679.9 10
104.0505 20360.9 82
105.0584 3269.4 13
106.0662 36232.5 146
108.0217 247039.5 999
118.0663 9704.8 39
120.0455 21448.6 86
122.0247 149020 602
123.0089 7367.5 29
132.0456 8905.8 36
134.0611 7075 28
136.0404 13862.1 56
138.0199 2722 11
140.0352 5390.1 21
148.0404 30226.8 122
149.0482 37516.9 151
150.0561 44296.4 179
162.0561 30753.7 124
164.0356 6625.4 26
164.0717 75882.9 306
166.0146 5282.4 21
181.0379 11730.4 47
181.0536 7743.4 31
182.0371 2564.6 10
182.0613 9437.3 38
190.0509 10915.1 44
193.041 2942.7 11
194.0612 4099.8 16
195.0686 2954.5 11
196.0404 23398.3 94
196.0768 6680 27
197.0482 5859.7 23
199.0276 13678.6 55
205.053 3249.1 13
206.0612 5555.8 22
207.0561 2835.9 11
207.0691 5537.9 22
208.0404 8927.5 36
208.0634 2147.6 8
208.0768 5468.5 22
209.0484 24014.6 97
209.0715 5019 20
210.0558 12066 48
211.0635 6067 24
212.0354 5836.7 23
221.0355 9369.6 37
222.0562 6384.1 25
223.0639 15986.5 64
224.0717 195629.6 791
225.068 2547.8 10
227.0587 2872.9 11
228.0671 2478.9 10
237.0675 11337.7 45
238.0508 4587.1 18
239.0463 47088 190
240.0668 4790.4 19
241.0622 2541.9 10
249.067 2448.9 9
253.062 14162.8 57
253.0748 3245.6 13
255.0774 3089.6 12
257.0565 3101.4 12
265.062 3053.7 12
268.0612 27058.7 109
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