ACCESSION: MSBNK-LCSB-LU044206
RECORD_TITLE: Nicardipine; LC-ESI-QFT; MS2; CE: 90; 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 7789
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7787
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 20082308
MS$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$SPLASH: splash10-0006-9520000000-fdbaccd50c530dd03beb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.17
53.0386 C4H5+ 1 53.0386 -0.33
56.0495 C3H6N+ 1 56.0495 0.24
58.0651 C3H8N+ 1 58.0651 -0.84
63.0228 C5H3+ 1 63.0229 -1.49
65.0385 C5H5+ 1 65.0386 -0.89
67.0178 C4H3O+ 1 67.0178 -0.86
74.06 C3H8NO+ 1 74.06 -0.06
77.0385 C6H5+ 1 77.0386 -1.38
78.0462 C6H6+ 1 78.0464 -2.08
79.0541 C6H7+ 1 79.0542 -1.14
80.0495 C5H6N+ 1 80.0495 -0.07
89.0384 C7H5+ 1 89.0386 -2.53
90.0464 C7H6+ 1 90.0464 -0.03
91.0542 C7H7+ 1 91.0542 -0.59
95.049 C6H7O+ 2 95.0491 -1.26
99.044 C5H7O2+ 2 99.0441 -0.85
102.0464 C8H6+ 1 102.0464 0.29
103.0542 C8H7+ 1 103.0542 -0.34
104.0495 C7H6N+ 1 104.0495 -0.05
105.0699 C8H9+ 1 105.0699 -0.25
106.065 C7H8N+ 1 106.0651 -0.9
107.073 C7H9N+ 1 107.073 0.07
108.0446 C6H6NO+ 1 108.0444 1.53
111.0439 C6H7O2+ 2 111.0441 -1.24
115.0542 C9H7+ 1 115.0542 -0.56
116.062 C9H8+ 1 116.0621 -0.78
118.0413 C8H6O+ 2 118.0413 -0.37
122.0599 C7H8NO+ 1 122.06 -1.45
126.0464 C10H6+ 1 126.0464 -0.12
127.0542 C10H7+ 1 127.0542 0.09
128.062 C10H8+ 1 128.0621 -0.78
129.0334 C9H5O+ 2 129.0335 -0.57
129.0697 C10H9+ 1 129.0699 -0.99
130.0412 C9H6O+ 2 130.0413 -0.66
130.0652 C9H8N+ 1 130.0651 0.94
132.0443 C8H6NO+ 1 132.0444 -0.35
132.0808 C9H10N+ 1 132.0808 0.05
133.0521 C8H7NO+ 1 133.0522 -0.55
134.06 C8H8NO+ 1 134.06 -0.64
139.0541 C11H7+ 1 139.0542 -0.72
140.0495 C10H6N+ 1 140.0495 0.09
140.0619 C11H8+ 1 140.0621 -1.13
141.0576 C10H7N+ 1 141.0573 1.84
141.0698 C11H9+ 1 141.0699 -0.67
142.0413 C10H6O+ 2 142.0413 -0.26
142.065 C10H8N+ 1 142.0651 -0.63
143.0492 C10H7O+ 2 143.0491 0.29
143.073 C10H9N+ 1 143.073 0.04
144.0807 C10H10N+ 1 144.0808 -0.26
145.0646 C10H9O+ 2 145.0648 -1.05
145.0886 C10H11N+ 1 145.0886 -0.35
147.0439 C9H7O2+ 2 147.0441 -0.83
148.0392 C8H6NO2+ 1 148.0393 -0.48
150.0549 C8H8NO2+ 1 150.055 -0.44
152.062 C12H8+ 1 152.0621 -0.54
153.0698 C12H9+ 1 153.0699 -0.72
154.0413 C11H6O+ 2 154.0413 -0.05
154.065 C11H8N+ 1 154.0651 -0.97
154.0777 C12H10+ 1 154.0777 0
155.0493 C11H7O+ 2 155.0491 0.76
155.0604 C10H7N2+ 1 155.0604 0.25
155.0726 C11H9N+ 2 155.073 -2.42
155.0855 C12H11+ 1 155.0855 -0.47
156.057 C11H8O+ 2 156.057 0.38
156.0807 C11H10N+ 1 156.0808 -0.43
157.0646 C11H9O+ 2 157.0648 -1.15
157.0888 C11H11N+ 1 157.0886 1.43
158.0963 C11H12N+ 1 158.0964 -0.49
160.0757 C10H10NO+ 1 160.0757 0.09
163.0542 C13H7+ 1 163.0542 -0.04
164.0492 C12H6N+ 2 164.0495 -1.86
164.0706 C9H10NO2+ 1 164.0706 0.21
165.0699 C13H9+ 1 165.0699 -0.09
165.0784 C9H11NO2+ 1 165.0784 -0.14
166.065 C12H8N+ 1 166.0651 -0.61
167.0493 C12H7O+ 2 167.0491 1
167.0729 C12H9N+ 1 167.073 -0.22
168.0573 C12H8O+ 2 168.057 1.92
168.0807 C12H10N+ 1 168.0808 -0.66
169.0646 C12H9O+ 2 169.0648 -1.14
169.0884 C12H11N+ 2 169.0886 -1.36
170.0599 C11H8NO+ 2 170.06 -0.83
170.0963 C12H12N+ 2 170.0964 -0.88
171.068 C11H9NO+ 1 171.0679 0.97
171.1043 C12H13N+ 1 171.1043 0.12
172.0757 C11H10NO+ 1 172.0757 0.19
176.0341 C9H6NO3+ 2 176.0342 -0.43
178.065 C13H8N+ 2 178.0651 -0.8
179.0729 C13H9N+ 2 179.073 -0.01
180.0657 C9H10NO3+ 2 180.0655 1.26
180.0806 C13H10N+ 2 180.0808 -0.76
181.0647 C13H9O+ 2 181.0648 -0.45
181.0884 C13H11N+ 2 181.0886 -0.9
182.06 C12H8NO+ 2 182.06 0
182.0964 C13H12N+ 2 182.0964 -0.38
183.0677 C12H9NO+ 2 183.0679 -0.64
183.1042 C13H13N+ 2 183.1043 -0.27
184.0756 C12H10NO+ 2 184.0757 -0.7
184.1122 C13H14N+ 2 184.1121 0.41
185.0596 C12H9O2+ 2 185.0597 -0.48
185.0829 C12H11NO+ 2 185.0835 -3.32
186.0311 C11H6O3+ 3 186.0311 -0.41
186.0913 C12H12NO+ 2 186.0913 -0.33
189.0656 C10H9N2O2+ 2 189.0659 -1.17
190.0649 C14H8N+ 2 190.0651 -1.17
191.0726 C14H9N+ 2 191.073 -1.94
192.0806 C14H10N+ 2 192.0808 -0.88
192.1017 C11H14NO2+ 2 192.1019 -0.86
193.0522 C13H7NO+ 2 193.0522 -0.17
193.0646 C14H9O+ 2 193.0648 -0.9
193.0757 C13H9N2+ 2 193.076 -1.54
193.088 C14H11N+ 2 193.0886 -2.9
194.06 C13H8NO+ 2 194.06 -0.22
194.0965 C14H12N+ 2 194.0964 0.52
195.0676 C13H9NO+ 2 195.0679 -1.14
196.0756 C13H10NO+ 2 196.0757 -0.32
197.0683 C9H11NO4+ 2 197.0683 0
197.0837 C13H11NO+ 2 197.0835 0.79
198.0912 C13H12NO+ 2 198.0913 -0.73
199.0623 C12H9NO2+ 2 199.0628 -2.58
200.0461 C10H6N3O2+ 2 200.0455 3.13
200.0705 C12H10NO2+ 2 200.0706 -0.33
203.0576 C11H9NO3+ 3 203.0577 -0.43
206.06 C14H8NO+ 2 206.06 -0.29
207.0678 C14H9NO+ 2 207.0679 -0.49
208.0756 C14H10NO+ 2 208.0757 -0.31
209.0833 C14H11NO+ 2 209.0835 -0.94
210.0912 C14H12NO+ 2 210.0913 -0.76
211.0625 C13H9NO2+ 2 211.0628 -1.56
211.0994 C14H13NO+ 2 211.0992 1.07
212.0708 C13H10NO2+ 2 212.0706 0.7
213.0777 C13H11NO2+ 2 213.0784 -3.29
214.0862 C13H12NO2+ 2 214.0863 -0.04
221.0708 C14H9N2O+ 2 221.0709 -0.53
222.0548 C14H8NO2+ 2 222.055 -0.54
223.0628 C14H9NO2+ 2 223.0628 0.17
224.0706 C14H10NO2+ 2 224.0706 -0.22
225.0784 C14H11NO2+ 2 225.0784 0.01
226.0861 C14H12NO2+ 2 226.0863 -0.71
227.0577 C13H9NO3+ 3 227.0577 0.03
235.0626 C15H9NO2+ 2 235.0628 -0.81
236.0704 C15H10NO2+ 2 236.0706 -0.78
237.0784 C15H11NO2+ 2 237.0784 -0.11
239.0574 C14H9NO3+ 3 239.0577 -1.05
240.0653 C14H10NO3+ 3 240.0655 -0.83
240.1015 C15H14NO2+ 2 240.1019 -1.63
241.0731 C14H11NO3+ 3 241.0733 -1.12
243.0891 C14H13NO3+ 3 243.089 0.25
252.0648 C15H10NO3+ 4 252.0655 -2.78
253.0734 C15H11NO3+ 3 253.0733 0.02
254.0811 C15H12NO3+ 3 254.0812 -0.32
256.0966 C15H14NO3+ 3 256.0968 -0.69
257.0682 C14H11NO4+ 2 257.0683 -0.22
267.0524 C15H9NO4+ 3 267.0526 -0.6
267.0884 C16H13NO3+ 4 267.089 -2.11
268.0966 C16H14NO3+ 4 268.0968 -0.66
269.0683 C15H11NO4+ 3 269.0683 0.01
285.063 C15H11NO5+ 2 285.0632 -0.77
299.0786 C16H13NO5+ 2 299.0788 -0.63
PK$NUM_PEAK: 160
PK$PEAK: m/z int. rel.int.
53.0022 45200.7 3
53.0386 25875.6 2
56.0495 16031.1 1
58.0651 48751.2 3
63.0228 37810.9 2
65.0385 1063919.9 83
67.0178 1906733.6 149
74.06 21384.2 1
77.0385 23270.4 1
78.0462 19032.9 1
79.0541 105064.7 8
80.0495 37175 2
89.0384 29580.4 2
90.0464 17644 1
91.0542 12713554 999
95.049 62528.9 4
99.044 16022.9 1
102.0464 43064.6 3
103.0542 81577.3 6
104.0495 82955.4 6
105.0699 200446.1 15
106.065 108253.1 8
107.073 22150.3 1
108.0446 21628.6 1
111.0439 48656.6 3
115.0542 202800.8 15
116.062 19865.8 1
118.0413 66732.7 5
122.0599 19813.1 1
126.0464 33919.8 2
127.0542 29021.9 2
128.062 183999.4 14
129.0334 33471.8 2
129.0697 142706.3 11
130.0412 35603.4 2
130.0652 25769 2
132.0443 46459.8 3
132.0808 15901.6 1
133.0521 162100 12
134.06 310898.2 24
139.0541 247879.9 19
140.0495 56723.5 4
140.0619 144042.3 11
141.0576 19401.9 1
141.0698 378632.8 29
142.0413 17505.8 1
142.065 42826.4 3
143.0492 14989 1
143.073 60187.2 4
144.0807 33291.7 2
145.0646 49554.6 3
145.0886 39464 3
147.0439 17282.3 1
148.0392 17234.1 1
150.0549 271555.7 21
152.062 353906.6 27
153.0698 470586.3 36
154.0413 19579.1 1
154.065 132339.5 10
154.0777 18933.7 1
155.0493 45087 3
155.0604 64562.3 5
155.0726 47720.5 3
155.0855 18504.2 1
156.057 13959.3 1
156.0807 46234.4 3
157.0646 40490.3 3
157.0888 13616.7 1
158.0963 20707.1 1
160.0757 19962.9 1
163.0542 30454.7 2
164.0492 20997 1
164.0706 27974.2 2
165.0699 144281.3 11
165.0784 136960.2 10
166.065 215452 16
167.0493 20538.5 1
167.0729 400259.9 31
168.0573 61488.3 4
168.0807 427471 33
169.0646 94103.3 7
169.0884 45763.3 3
170.0599 49344.4 3
170.0963 94196.5 7
171.068 17543.9 1
171.1043 27948.3 2
172.0757 34739.7 2
176.0341 17186.4 1
178.065 121594.8 9
179.0729 89090.4 7
180.0657 83569.6 6
180.0806 1166046.9 91
181.0647 93685.6 7
181.0884 368590.2 28
182.06 49563.4 3
182.0964 363910.5 28
183.0677 80958.9 6
183.1042 17034.7 1
184.0756 151906 11
184.1122 14660.8 1
185.0596 13827.1 1
185.0829 20799.2 1
186.0311 22871.9 1
186.0913 27415.3 2
189.0656 20207.6 1
190.0649 41866.6 3
191.0726 37200.6 2
192.0806 38607 3
192.1017 88100.7 6
193.0522 17331.8 1
193.0646 15453.1 1
193.0757 26463 2
193.088 30934.4 2
194.06 135301.8 10
194.0965 31537.6 2
195.0676 71328 5
196.0756 283018.4 22
197.0683 211062.2 16
197.0837 79238 6
198.0912 279823.8 21
199.0623 12803.7 1
200.0461 16882.9 1
200.0705 62582.7 4
203.0576 14164.5 1
206.06 33018.8 2
207.0678 78658.1 6
208.0756 959751.9 75
209.0833 252524.2 19
210.0912 851349.5 66
211.0625 31212.5 2
211.0994 14576.9 1
212.0708 46620.7 3
213.0777 22806.5 1
214.0862 22547.8 1
221.0708 53926.8 4
222.0548 26124.3 2
223.0628 12727.3 1
224.0706 39477.1 3
225.0784 77425.3 6
226.0861 620759.3 48
227.0577 14247.4 1
235.0626 17669.4 1
236.0704 180334.9 14
237.0784 25185.1 1
239.0574 34277.2 2
240.0653 16690.2 1
240.1015 74369.8 5
241.0731 123136.4 9
243.0891 23477 1
252.0648 24131.1 1
253.0734 30579.1 2
254.0811 82577.3 6
256.0966 16204.7 1
257.0682 38805.1 3
267.0524 24502.8 1
267.0884 16373.1 1
268.0966 73543.7 5
269.0683 22025.2 1
285.063 67574.9 5
299.0786 40238.2 3
//
