ACCESSION: MSBNK-LCSB-LU044204
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 7827
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7825
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 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$CHROMATOGRAPHY: RETENTION_TIME 14.916 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 24008577
MS$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$SPLASH: splash10-0006-9270000000-e1831fb173915e1b9b48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.58
58.0651 C3H8N+ 1 58.0651 0.34
65.0385 C5H5+ 1 65.0386 -0.65
67.0178 C4H3O+ 1 67.0178 -0.64
74.06 C3H8NO+ 1 74.06 -0.58
79.0541 C6H7+ 1 79.0542 -1.05
91.0542 C7H7+ 1 91.0542 -0.17
103.0542 C8H7+ 1 103.0542 0.11
105.0699 C8H9+ 1 105.0699 0.04
106.0651 C7H8N+ 1 106.0651 -0.04
111.044 C6H7O2+ 2 111.0441 -0.14
128.062 C10H8+ 1 128.0621 -0.18
133.0521 C8H7NO+ 1 133.0522 -0.55
134.06 C8H8NO+ 1 134.06 0.04
140.0617 C11H8+ 1 140.0621 -2.76
141.07 C11H9+ 1 141.0699 1.06
148.112 C10H14N+ 1 148.1121 -0.39
150.0551 C8H8NO2+ 1 150.055 0.88
153.0697 C12H9+ 1 153.0699 -1.12
154.065 C11H8N+ 1 154.0651 -0.97
158.0965 C11H12N+ 1 158.0964 0.38
165.07 C13H9+ 1 165.0699 0.65
165.0783 C9H11NO2+ 1 165.0784 -0.61
166.0649 C12H8N+ 2 166.0651 -1.25
166.1227 C10H16NO+ 1 166.1226 0.56
167.0728 C12H9N+ 2 167.073 -1.04
168.0572 C12H8O+ 2 168.057 1.19
168.0807 C12H10N+ 1 168.0808 -0.38
169.0885 C12H11N+ 1 169.0886 -0.63
170.0597 C11H8NO+ 2 170.06 -2.09
170.0963 C12H12N+ 1 170.0964 -0.7
171.0677 C11H9NO+ 2 171.0679 -1.08
171.1042 C12H13N+ 1 171.1043 -0.32
172.0753 C11H10NO+ 2 172.0757 -2.47
173.0836 C11H11NO+ 1 173.0835 0.2
174.055 C10H8NO2+ 1 174.055 0.09
176.0341 C9H6NO3+ 2 176.0342 -0.78
179.073 C13H9N+ 1 179.073 0.33
179.0937 C10H13NO2+ 2 179.0941 -1.95
180.0567 C13H8O+ 2 180.057 -1.57
180.0655 C9H10NO3+ 2 180.0655 -0.18
180.0806 C13H10N+ 2 180.0808 -1.18
181.0885 C13H11N+ 2 181.0886 -0.82
182.0964 C13H12N+ 2 182.0964 0.12
183.1042 C13H13N+ 2 183.1043 -0.27
184.0757 C12H10NO+ 2 184.0757 0.04
184.1118 C13H14N+ 2 184.1121 -1.49
185.0833 C12H11NO+ 2 185.0835 -1.01
186.0547 C11H8NO2+ 2 186.055 -1.27
186.0912 C12H12NO+ 2 186.0913 -0.98
189.0656 C10H9N2O2+ 2 189.0659 -1.09
192.0655 C10H10NO3+ 3 192.0655 -0.26
192.1017 C11H14NO2+ 2 192.1019 -1.09
193.0884 C14H11N+ 2 193.0886 -1.08
193.1097 C11H15NO2+ 2 193.1097 -0.04
194.0601 C13H8NO+ 2 194.06 0.49
194.0963 C14H12N+ 2 194.0964 -0.82
195.0679 C13H9NO+ 2 195.0679 0.04
196.0757 C13H10NO+ 2 196.0757 -0.01
196.1117 C14H14N+ 2 196.1121 -1.85
197.0683 C9H11NO4+ 2 197.0683 0.15
197.0831 C13H11NO+ 2 197.0835 -2.31
198.0546 C12H8NO2+ 2 198.055 -1.85
198.0913 C13H12NO+ 2 198.0913 -0.12
199.0988 C13H13NO+ 2 199.0992 -1.93
200.0342 C11H6NO3+ 3 200.0342 0.1
200.0706 C12H10NO2+ 2 200.0706 -0.25
202.086 C12H12NO2+ 2 202.0863 -1.25
207.0678 C14H9NO+ 2 207.0679 -0.49
208.0757 C14H10NO+ 2 208.0757 0.13
209.0834 C14H11NO+ 2 209.0835 -0.36
210.0913 C14H12NO+ 2 210.0913 -0.4
211.0869 C13H11N2O+ 2 211.0866 1.66
211.0991 C14H13NO+ 2 211.0992 -0.3
212.0706 C13H10NO2+ 2 212.0706 0.12
213.0783 C13H11NO2+ 2 213.0784 -0.42
214.0494 C12H8NO3+ 3 214.0499 -2.35
214.0859 C13H12NO2+ 2 214.0863 -1.82
215.0943 C13H13NO2+ 2 215.0941 1.05
217.0607 C11H9N2O3+ 3 217.0608 -0.19
221.0711 C14H9N2O+ 2 221.0709 0.65
222.0548 C14H8NO2+ 2 222.055 -0.47
223.0624 C14H9NO2+ 2 223.0628 -1.61
224.0705 C14H10NO2+ 2 224.0706 -0.29
224.1066 C15H14NO+ 2 224.107 -1.55
225.0782 C14H11NO2+ 2 225.0784 -1.07
226.0862 C14H12NO2+ 2 226.0863 -0.37
227.0815 C13H11N2O2+ 2 227.0815 0
228.0653 C13H10NO3+ 3 228.0655 -0.89
228.1016 C14H14NO2+ 2 228.1019 -1.26
229.1097 C14H15NO2+ 2 229.1097 -0.1
231.0889 C13H13NO3+ 3 231.089 -0.34
235.0628 C15H9NO2+ 2 235.0628 0.1
236.0705 C15H10NO2+ 2 236.0706 -0.39
237.0655 C14H9N2O2+ 2 237.0659 -1.45
237.0783 C15H11NO2+ 2 237.0784 -0.56
238.0734 C14H10N2O2+ 2 238.0737 -1.29
238.086 C15H12NO2+ 2 238.0863 -0.98
239.0812 C14H11N2O2+ 2 239.0815 -1.33
239.0939 C15H13NO2+ 2 239.0941 -0.57
240.0655 C14H10NO3+ 3 240.0655 -0.07
240.0893 C14H12N2O2+ 2 240.0893 -0.03
240.1017 C15H14NO2+ 2 240.1019 -0.93
241.0605 C13H9N2O3+ 3 241.0608 -1.24
241.0731 C14H11NO3+ 3 241.0733 -0.87
241.1095 C15H15NO2+ 2 241.1097 -1.03
242.0684 C13H10N2O3+ 3 242.0686 -0.64
242.0809 C14H12NO3+ 3 242.0812 -1.16
243.089 C14H13NO3+ 3 243.089 -0.12
249.0658 C15H9N2O2+ 2 249.0659 -0.02
249.0867 C12H13N2O4+ 2 249.087 -1.23
252.0653 C15H10NO3+ 3 252.0655 -0.72
253.0732 C15H11NO3+ 3 253.0733 -0.52
253.097 C15H13N2O2+ 2 253.0972 -0.78
254.0811 C15H12NO3+ 3 254.0812 -0.44
255.076 C14H11N2O3+ 3 255.0764 -1.48
255.0893 C15H13NO3+ 3 255.089 1.08
256.0967 C15H14NO3+ 3 256.0968 -0.45
257.0681 C14H11NO4+ 3 257.0683 -0.81
257.0915 C14H13N2O3+ 3 257.0921 -2.26
257.1049 C15H15NO3+ 3 257.1046 0.82
266.0684 C15H10N2O3+ 3 266.0686 -0.58
267.0533 C15H9NO4+ 2 267.0526 2.49
267.089 C16H13NO3+ 3 267.089 -0.06
268.0967 C16H14NO3+ 4 268.0968 -0.44
269.0691 C15H11NO4+ 2 269.0683 2.96
269.1047 C16H15NO3+ 3 269.1046 0.21
270.0622 C14H10N2O4+ 2 270.0635 -4.76
270.0995 C15H14N2O3+ 3 270.0999 -1.63
281.0918 C16H13N2O3+ 3 281.0921 -1.12
283.0706 C15H11N2O4+ 2 283.0713 -2.55
284.0918 C16H14NO4+ 3 284.0917 0.2
285.0631 C15H11NO5+ 2 285.0632 -0.23
285.0993 C16H15NO4+ 3 285.0996 -1.01
297.0869 C16H13N2O4+ 3 297.087 -0.37
298.0948 C16H14N2O4+ 3 298.0948 0
299.0788 C16H13NO5+ 2 299.0788 0.09
301.0944 C16H15NO5+ 2 301.0945 -0.29
313.0817 C16H13N2O5+ 3 313.0819 -0.5
313.1303 C18H19NO4+ 3 313.1309 -1.8
315.0974 C16H15N2O5+ 3 315.0975 -0.37
327.0977 C17H15N2O5+ 3 327.0975 0.46
345.1205 C18H19NO6+ 2 345.1207 -0.48
359.1236 C18H19N2O6+ 3 359.1238 -0.39
PK$NUM_PEAK: 144
PK$PEAK: m/z int. rel.int.
56.0494 18821.4 1
58.0651 71956.4 6
65.0385 205880.4 17
67.0178 753520.9 64
74.06 71450.3 6
79.0541 24422.9 2
91.0542 11599317 999
103.0542 13245.9 1
105.0699 504027.5 43
106.0651 12140.2 1
111.044 148033.8 12
128.062 16361.4 1
133.0521 24193 2
134.06 55140.6 4
140.0617 22298.5 1
141.07 12359.6 1
148.112 409695.2 35
150.0551 20779 1
153.0697 16212.8 1
154.065 14193.8 1
158.0965 15526.4 1
165.07 12542.1 1
165.0783 142607.4 12
166.0649 13173 1
166.1227 92355.5 7
167.0728 17945.9 1
168.0572 39849.3 3
168.0807 179541.7 15
169.0885 13043 1
170.0597 14721 1
170.0963 14724.3 1
171.0677 26258.5 2
171.1042 82829.7 7
172.0753 16512.2 1
173.0836 44659.6 3
174.055 31186.5 2
176.0341 86615 7
179.073 27516.1 2
179.0937 18296.6 1
180.0567 24202.6 2
180.0655 117502.2 10
180.0806 117387.6 10
181.0885 144172.1 12
182.0964 140604.5 12
183.1042 79274.5 6
184.0757 36099.3 3
184.1118 15477 1
185.0833 20460.2 1
186.0547 24939.7 2
186.0912 12077.8 1
189.0656 27556.4 2
192.0655 15458 1
192.1017 59123.7 5
193.0884 12317.1 1
193.1097 185066 15
194.0601 26357.6 2
194.0963 25360.2 2
195.0679 13721.3 1
196.0757 175176.7 15
196.1117 28487.3 2
197.0683 319989.4 27
197.0831 57410.1 4
198.0546 12100.4 1
198.0913 88484.3 7
199.0988 12124.3 1
200.0342 91190.4 7
200.0706 30255.6 2
202.086 27463.4 2
207.0678 53325 4
208.0757 352091.5 30
209.0834 333779.8 28
210.0913 1072129.8 92
211.0869 14550.2 1
211.0991 242451.8 20
212.0706 40962 3
213.0783 38444.8 3
214.0494 17294.7 1
214.0859 53519.5 4
215.0943 28223.6 2
217.0607 84929.3 7
221.0711 24538.8 2
222.0548 19900.4 1
223.0624 21092.3 1
224.0705 43043.9 3
224.1066 17080.5 1
225.0782 64006 5
226.0862 1643824.9 141
227.0815 100342.8 8
228.0653 12903.7 1
228.1016 30336.8 2
229.1097 12938.3 1
231.0889 12144.7 1
235.0628 55324.9 4
236.0705 389421.5 33
237.0655 23195.7 1
237.0783 77472.5 6
238.0734 58011.4 4
238.086 23440.5 2
239.0812 47500.4 4
239.0939 31655.5 2
240.0655 46271.1 3
240.0893 11705.3 1
240.1017 163163.2 14
241.0605 26147.6 2
241.0731 265192.6 22
241.1095 34841.7 3
242.0684 12221.2 1
242.0809 73857.2 6
243.089 326784.7 28
249.0658 30401 2
249.0867 18153.5 1
252.0653 18744.1 1
253.0732 105347 9
253.097 14717.4 1
254.0811 818862.4 70
255.076 141435.2 12
255.0893 29162.2 2
256.0967 124831.4 10
257.0681 43911.4 3
257.0915 26594.4 2
257.1049 13682 1
266.0684 59139.4 5
267.0533 36680.9 3
267.089 202494.2 17
268.0967 984802.1 84
269.0691 106032.2 9
269.1047 672783 57
270.0622 34293.3 2
270.0995 36713 3
281.0918 97411.4 8
283.0706 236940.1 20
284.0918 44037.2 3
285.0631 168668.1 14
285.0993 11711.2 1
297.0869 25047.1 2
298.0948 281046 24
299.0788 318988.9 27
301.0944 716772.6 61
313.0817 27916.8 2
313.1303 32260.2 2
315.0974 296538 25
327.0977 18135.9 1
345.1205 76534.1 6
359.1236 69720 6
//
