ACCESSION: MSBNK-LCSB-LU044205
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 7806
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7805
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 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$CHROMATOGRAPHY: RETENTION_TIME 14.916 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 25341122.5
MS$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$SPLASH: splash10-0006-9440000000-6411072995f15319053b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.19
53.0386 C4H5+ 1 53.0386 1.25
56.0494 C3H6N+ 1 56.0495 -0.64
58.0651 C3H8N+ 1 58.0651 -0.06
63.0229 C5H3+ 1 63.0229 -1.01
65.0386 C5H5+ 1 65.0386 -0.3
67.0178 C4H3O+ 1 67.0178 -0.52
74.06 C3H8NO+ 1 74.06 -0.99
79.0542 C6H7+ 1 79.0542 -0.47
80.0493 C5H6N+ 1 80.0495 -1.69
91.0542 C7H7+ 1 91.0542 -0.09
95.049 C6H7O+ 2 95.0491 -1.02
99.044 C5H7O2+ 2 99.0441 -0.16
102.0465 C8H6+ 1 102.0464 1.19
103.0543 C8H7+ 1 103.0542 0.48
104.0495 C7H6N+ 1 104.0495 -0.12
105.0699 C8H9+ 1 105.0699 0.18
106.0651 C7H8N+ 1 106.0651 -0.69
108.0444 C6H6NO+ 1 108.0444 0.26
111.044 C6H7O2+ 2 111.0441 -0.34
115.0541 C9H7+ 1 115.0542 -0.76
118.0413 C8H6O+ 2 118.0413 -0.11
128.062 C10H8+ 1 128.0621 -0.66
129.0698 C10H9+ 1 129.0699 -0.63
130.0413 C9H6O+ 2 130.0413 -0.42
133.0522 C8H7NO+ 1 133.0522 0.02
134.06 C8H8NO+ 1 134.06 -0.18
139.0542 C11H7+ 1 139.0542 -0.06
140.0619 C11H8+ 1 140.0621 -0.8
141.0698 C11H9+ 1 141.0699 -0.34
142.0413 C10H6O+ 2 142.0413 -0.26
142.0651 C10H8N+ 1 142.0651 -0.52
143.0732 C10H9N+ 1 143.073 1.74
145.0887 C10H11N+ 1 145.0886 1.02
146.0361 C9H6O2+ 2 146.0362 -1.07
147.0441 C9H7O2+ 2 147.0441 0.31
148.039 C8H6NO2+ 1 148.0393 -1.92
148.1121 C10H14N+ 1 148.1121 0.33
150.055 C8H8NO2+ 1 150.055 0.07
152.062 C12H8+ 1 152.0621 -0.04
153.0698 C12H9+ 1 153.0699 -0.42
154.0411 C11H6O+ 2 154.0413 -1.23
154.065 C11H8N+ 1 154.0651 -0.78
154.0775 C12H10+ 1 154.0777 -1.09
155.0496 C11H7O+ 2 155.0491 2.83
155.0605 C10H7N2+ 1 155.0604 0.55
155.0729 C11H9N+ 1 155.073 -0.16
156.0568 C11H8O+ 2 156.057 -1.38
156.0808 C11H10N+ 1 156.0808 0.45
157.0396 C9H5N2O+ 1 157.0396 -0.24
157.0645 C11H9O+ 2 157.0648 -2.03
158.0962 C11H12N+ 1 158.0964 -1.16
160.0757 C10H10NO+ 1 160.0757 -0.1
164.0703 C9H10NO2+ 2 164.0706 -1.65
165.0699 C13H9+ 1 165.0699 0.09
165.0784 C9H11NO2+ 1 165.0784 -0.42
166.0652 C12H8N+ 1 166.0651 0.22
166.0777 C13H10+ 1 166.0777 0.2
167.049 C12H7O+ 2 167.0491 -0.74
167.0729 C12H9N+ 1 167.073 -0.13
168.0572 C12H8O+ 2 168.057 1.19
168.0808 C12H10N+ 1 168.0808 -0.11
169.0648 C12H9O+ 2 169.0648 0.3
169.0884 C12H11N+ 2 169.0886 -0.91
170.0598 C11H8NO+ 2 170.06 -1.46
170.0965 C12H12N+ 1 170.0964 0.64
171.0677 C11H9NO+ 2 171.0679 -0.81
171.1043 C12H13N+ 1 171.1043 0.12
172.0755 C11H10NO+ 2 172.0757 -1.23
173.0836 C11H11NO+ 1 173.0835 0.64
174.0551 C10H8NO2+ 1 174.055 1.06
176.0342 C9H6NO3+ 2 176.0342 -0.26
178.0649 C13H8N+ 2 178.0651 -1.4
179.0731 C13H9N+ 1 179.073 0.75
179.0939 C10H13NO2+ 2 179.0941 -1.1
180.0663 C9H10NO3+ 2 180.0655 4.57
180.0807 C13H10N+ 2 180.0808 -0.42
181.0647 C13H9O+ 2 181.0648 -0.62
181.0886 C13H11N+ 2 181.0886 -0.15
182.0602 C12H8NO+ 1 182.06 0.93
182.0964 C13H12N+ 2 182.0964 0.04
183.0676 C12H9NO+ 2 183.0679 -1.23
183.1042 C13H13N+ 2 183.1043 -0.11
184.0757 C12H10NO+ 2 184.0757 -0.2
184.1122 C13H14N+ 1 184.1121 0.49
185.0833 C12H11NO+ 2 185.0835 -1.09
186.031 C11H6O3+ 3 186.0311 -0.58
186.0543 C11H8NO2+ 2 186.055 -3.73
186.0912 C12H12NO+ 2 186.0913 -0.82
189.0657 C10H9N2O2+ 2 189.0659 -0.76
190.0649 C14H8N+ 2 190.0651 -1.09
191.0726 C14H9N+ 2 191.073 -1.86
192.0806 C14H10N+ 2 192.0808 -1.12
192.1019 C11H14NO2+ 2 192.1019 0.18
193.0644 C14H9O+ 2 193.0648 -1.84
193.0759 C13H9N2+ 2 193.076 -0.6
193.0883 C14H11N+ 2 193.0886 -1.64
193.1097 C11H15NO2+ 2 193.1097 -0.04
194.06 C13H8NO+ 2 194.06 0.01
194.0967 C14H12N+ 1 194.0964 1.46
195.0677 C13H9NO+ 2 195.0679 -0.82
196.0757 C13H10NO+ 2 196.0757 0.3
196.1119 C14H14N+ 2 196.1121 -1.15
197.0683 C9H11NO4+ 2 197.0683 0.23
197.0832 C13H11NO+ 2 197.0835 -1.46
198.0913 C13H12NO+ 2 198.0913 -0.12
200.0341 C11H6NO3+ 3 200.0342 -0.44
200.0458 C10H6N3O2+ 3 200.0455 1.53
200.0704 C12H10NO2+ 2 200.0706 -1.17
202.0859 C12H12NO2+ 2 202.0863 -1.63
203.0577 C11H9NO3+ 3 203.0577 -0.05
206.06 C14H8NO+ 2 206.06 -0.07
207.0679 C14H9NO+ 2 207.0679 0.25
208.0757 C14H10NO+ 2 208.0757 0.06
209.0715 C13H9N2O+ 1 209.0709 2.65
209.0835 C14H11NO+ 2 209.0835 -0.28
210.0913 C14H12NO+ 2 210.0913 -0.18
211.0626 C13H9NO2+ 2 211.0628 -0.98
211.0991 C14H13NO+ 2 211.0992 -0.16
212.0705 C13H10NO2+ 2 212.0706 -0.45
213.0781 C13H11NO2+ 2 213.0784 -1.64
214.0862 C13H12NO2+ 2 214.0863 -0.18
215.0941 C13H13NO2+ 2 215.0941 0.27
217.0608 C11H9N2O3+ 3 217.0608 0.02
221.0708 C14H9N2O+ 2 221.0709 -0.8
222.0549 C14H8NO2+ 2 222.055 -0.06
222.0772 C11H12NO4+ 2 222.0761 5.11
223.0626 C14H9NO2+ 2 223.0628 -1
224.0706 C14H10NO2+ 2 224.0706 -0.08
224.1072 C15H14NO+ 2 224.107 0.76
225.0783 C14H11NO2+ 2 225.0784 -0.4
226.0862 C14H12NO2+ 2 226.0863 -0.1
227.0573 C13H9NO3+ 3 227.0577 -1.72
227.0816 C13H11N2O2+ 2 227.0815 0.41
228.065 C13H10NO3+ 3 228.0655 -2.29
228.1014 C14H14NO2+ 2 228.1019 -2.13
235.0626 C15H9NO2+ 2 235.0628 -0.87
236.0706 C15H10NO2+ 2 236.0706 0.12
237.0657 C14H9N2O2+ 2 237.0659 -0.61
237.0784 C15H11NO2+ 2 237.0784 -0.3
238.0732 C14H10N2O2+ 2 238.0737 -1.93
238.0863 C15H12NO2+ 2 238.0863 0.3
239.0577 C14H9NO3+ 3 239.0577 0.23
239.0812 C14H11N2O2+ 2 239.0815 -1.33
239.0941 C15H13NO2+ 2 239.0941 0
240.0652 C14H10NO3+ 3 240.0655 -1.21
240.1018 C15H14NO2+ 2 240.1019 -0.36
241.0732 C14H11NO3+ 3 241.0733 -0.55
242.0812 C14H12NO3+ 3 242.0812 0.04
243.089 C14H13NO3+ 3 243.089 -0.06
249.0658 C15H9N2O2+ 2 249.0659 -0.02
252.0658 C15H10NO3+ 3 252.0655 1.21
253.0735 C15H11NO3+ 3 253.0733 0.69
254.0811 C15H12NO3+ 3 254.0812 -0.2
255.0761 C14H11N2O3+ 3 255.0764 -1.42
255.0883 C15H13NO3+ 4 255.089 -2.87
256.0968 C15H14NO3+ 3 256.0968 -0.21
257.0678 C14H11NO4+ 3 257.0683 -1.76
266.0686 C15H10N2O3+ 3 266.0686 0.11
267.0526 C15H9NO4+ 3 267.0526 -0.14
267.0893 C16H13NO3+ 3 267.089 0.97
268.0968 C16H14NO3+ 4 268.0968 -0.1
269.0682 C15H11NO4+ 3 269.0683 -0.1
269.1048 C16H15NO3+ 3 269.1046 0.55
281.0919 C16H13N2O3+ 4 281.0921 -0.46
285.0633 C15H11NO5+ 2 285.0632 0.3
298.0951 C16H14N2O4+ 3 298.0948 0.82
299.0789 C16H13NO5+ 2 299.0788 0.19
301.0943 C16H15NO5+ 2 301.0945 -0.49
PK$NUM_PEAK: 169
PK$PEAK: m/z int. rel.int.
53.0022 15671.1 1
53.0386 12789 1
56.0494 19700.5 1
58.0651 58381 4
63.0229 13678.8 1
65.0386 476817.2 39
67.0178 1451545.8 121
74.06 36208.4 3
79.0542 69104 5
80.0493 12884.7 1
91.0542 11937440 999
95.049 19751.4 1
99.044 14733.3 1
102.0465 14351.8 1
103.0543 45389.8 3
104.0495 16229.7 1
105.0699 308778.8 25
106.0651 45196.9 3
108.0444 16354.3 1
111.044 106987 8
115.0541 49930.8 4
118.0413 38772 3
128.062 59999 5
129.0698 45116.2 3
130.0413 30686.3 2
133.0522 84661.2 7
134.06 172896.1 14
139.0542 52226.6 4
140.0619 86773.9 7
141.0698 111330.1 9
142.0413 12137.4 1
142.0651 16046.4 1
143.0732 28259.6 2
145.0887 24445.6 2
146.0361 19776.6 1
147.0441 20753.8 1
148.039 13064.2 1
148.1121 45869.8 3
150.055 98393.2 8
152.062 79981.9 6
153.0698 134568.5 11
154.0411 15696.7 1
154.065 47370.7 3
154.0775 14417.8 1
155.0496 22803.4 1
155.0605 20366.1 1
155.0729 24329.2 2
156.0568 15303.7 1
156.0808 26097.5 2
157.0396 12446.2 1
157.0645 28228.2 2
158.0962 14936.4 1
160.0757 13078.2 1
164.0703 15395.2 1
165.0699 60981.3 5
165.0784 200977.4 16
166.0652 86223.4 7
166.0777 12630.5 1
167.049 13278.8 1
167.0729 115103.9 9
168.0572 50394.6 4
168.0808 338506.1 28
169.0648 27510.8 2
169.0884 19689.5 1
170.0598 22151.5 1
170.0965 54245.3 4
171.0677 29001.4 2
171.1043 67761.1 5
172.0755 17620.3 1
173.0836 18822.7 1
174.0551 22177.5 1
176.0342 79219.9 6
178.0649 41725 3
179.0731 59064.3 4
179.0939 17456.1 1
180.0663 130320.7 10
180.0807 585207.2 48
181.0647 40488 3
181.0886 315609.4 26
182.0602 29592.2 2
182.0964 315838.9 26
183.0676 44138.9 3
183.1042 58472.7 4
184.0757 89377.5 7
184.1122 19620.3 1
185.0833 13091.8 1
186.031 18120 1
186.0543 22626.4 1
186.0912 15171.2 1
189.0657 38339 3
190.0649 14539 1
191.0726 12642.7 1
192.0806 18182.7 1
192.1019 94400.3 7
193.0644 14240.2 1
193.0759 15911.6 1
193.0883 20847.2 1
193.1097 53019.5 4
194.06 102313.7 8
194.0967 42716.5 3
195.0677 32210.2 2
196.0757 285402.5 23
196.1119 19461.2 1
197.0683 331160.1 27
197.0832 67918.3 5
198.0913 194441.8 16
200.0341 37864.5 3
200.0458 16143.8 1
200.0704 65318.8 5
202.0859 17055.2 1
203.0577 15866.1 1
206.06 30738.7 2
207.0679 54430.8 4
208.0757 994383.8 83
209.0715 19066.3 1
209.0835 345130.4 28
210.0913 1249181.1 104
211.0626 16114.1 1
211.0991 95963.6 8
212.0705 52410 4
213.0781 38645.5 3
214.0862 37279.8 3
215.0941 16010.1 1
217.0608 30802.1 2
221.0708 74103.3 6
222.0549 45380.3 3
222.0772 13107.8 1
223.0626 17289.3 1
224.0706 62981.2 5
224.1072 14918 1
225.0783 73504.1 6
226.0862 1256676.2 105
227.0573 13091.8 1
227.0816 45039.5 3
228.065 13101 1
228.1014 20114.1 1
235.0626 32263 2
236.0706 449364.7 37
237.0657 14738.4 1
237.0784 51386.1 4
238.0732 18428.1 1
238.0863 23829.3 1
239.0577 22956.5 1
239.0812 12372.2 1
239.0941 19810 1
240.0652 28442.9 2
240.1018 169225.7 14
241.0732 249391.8 20
242.0812 36487.7 3
243.089 133369.9 11
249.0658 19306.4 1
252.0658 31008.3 2
253.0735 70951.3 5
254.0811 391105.5 32
255.0761 22040.8 1
255.0883 20081.5 1
256.0968 47528.2 3
257.0678 57605.4 4
266.0686 23535.7 1
267.0526 37117.5 3
267.0893 66449.4 5
268.0968 370428.4 30
269.0682 70231.5 5
269.1048 113487.8 9
281.0919 33764.5 2
285.0633 122752.5 10
298.0951 20660.1 1
299.0789 138159.5 11
301.0943 139813.8 11
//
