ACCESSION: MSBNK-Athens_Univ-AU230905
RECORD_TITLE: Nitrendipin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2309
CH$NAME: Nitrendipin
CH$NAME: Nitrendipine
CH$NAME: 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H20N2O6
CH$EXACT_MASS: 360.1321364
CH$SMILES: CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC
CH$IUPAC: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3
CH$LINK: CAS
80873-62-7
CH$LINK: CHEBI
7582
CH$LINK: KEGG
C07713
CH$LINK: PUBCHEM
CID:4507
CH$LINK: INCHIKEY
PVHUJELLJLJGLN-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0023373
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.777 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 361.1388
MS$FOCUSED_ION: PRECURSOR_M/Z 361.1394
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0r30-0490000000-f63c1c436252a0e85c86
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0546 C9H7+ 1 115.0542 3
116.06 C4H8N2O2+ 2 116.058 16.92
118.04 C8H6O+ 2 118.0413 -11.06
122.0595 C7H8NO+ 2 122.06 -4.36
126.0463 C10H6+ 1 126.0464 -0.84
127.053 C10H7+ 2 127.0542 -9.63
128.0603 C10H8+ 2 128.0621 -13.56
129.0327 C9H5O+ 2 129.0335 -6.25
129.0678 C5H9N2O2+ 2 129.0659 15.05
130.0408 C9H6O+ 1 130.0413 -3.92
130.0634 C6H10O3+ 2 130.0624 7.39
132.0441 C8H6NO+ 2 132.0444 -2.52
133.0515 C8H7NO+ 2 133.0522 -5.61
134.0586 C5H10O4+ 2 134.0574 9.29
135.064 C5H11O4+ 2 135.0652 -8.49
139.0524 C11H7+ 2 139.0542 -13.37
140.0601 C11H8+ 2 140.0621 -13.62
141.0685 C11H9+ 2 141.0699 -9.63
142.0393 C5H6N2O3+ 2 142.0373 13.86
142.0643 C10H8N+ 2 142.0651 -5.58
142.072 C10[13]CH9+ 1 142.0738 -12.51
143.0722 C10H9N+ 2 143.073 -5.59
144.0795 C10H10N+ 2 144.0808 -8.73
145.0642 C10H9O+ 2 145.0648 -4.14
145.0879 C10H11N+ 2 145.0886 -4.63
146.0356 C9H6O2+ 2 146.0362 -4.33
147.0431 C9H7O2+ 2 147.0441 -6.23
148.0387 C8H6NO2+ 2 148.0393 -4.16
150.0169 C4H6O6+ 2 150.0159 6.86
150.053 C5H10O5+ 2 150.0523 4.62
151.0602 C5H11O5+ 2 151.0601 0.95
152.061 C12H8+ 2 152.0621 -6.75
153.0677 C7H9N2O2+ 2 153.0659 12.26
154.0403 C11H6O+ 2 154.0413 -6.69
154.0643 C11H8N+ 2 154.0651 -5.21
155.0483 C11H7O+ 2 155.0491 -5.61
155.0709 C8H11O3+ 2 155.0703 4.3
155.0822 C7H11N2O2+ 3 155.0815 4.64
156.0582 C11H8O+ 1 156.057 8.17
156.0793 C8H12O3+ 2 156.0781 7.69
157.0378 C6H7NO4+ 2 157.037 5.44
157.0512 C10H7NO+ 2 157.0522 -6.46
157.0647 C11H9O+ 1 157.0648 -0.58
157.0857 C8H13O3+ 3 157.0859 -1.22
158.0687 C6H10N2O3+ 3 158.0686 0.82
158.0957 C11H12N+ 2 158.0964 -4.8
159.0672 C10H9NO+ 2 159.0679 -4.48
160.0375 C6H8O5+ 2 160.0366 5.28
163.0539 C13H7+ 2 163.0542 -1.7
164.0622 C13H8+ 1 164.0621 0.65
165.0704 C13H9+ 1 165.0699 3.38
166.064 C12H8N+ 2 166.0651 -6.63
166.0846 C6H14O5+ 2 166.0836 6.18
167.0487 C12H7O+ 2 167.0491 -2.78
167.0715 C9H11O3+ 2 167.0703 7.15
168.0555 C12H8O+ 2 168.057 -8.64
168.079 C12H10N+ 2 168.0808 -10.39
169.0609 C7H9N2O3+ 3 169.0608 0.88
169.0835 C11[13]CH10N+ 1 169.0847 -6.74
170.0585 C8H10O4+ 2 170.0574 6.71
170.0686 C7H10N2O3+ 3 170.0686 0.12
170.0945 C9H14O3+ 2 170.0937 4.38
171.0428 C11H7O2+ 2 171.0441 -7.05
171.0679 C11H9NO+ 2 171.0679 0.11
171.1028 C9H15O3+ 2 171.1016 6.97
172.0436 C6H8N2O4+ 1 172.0479 -24.7
172.0525 C11H8O2+ 1 172.0519 3.41
172.0738 C8H12O4+ 2 172.073 4.66
172.1048 C8[13]CH15O3+ 1 172.1055 -4.13
173.0806 C8H13O4+ 3 173.0808 -1.37
174.0532 C7H10O5+ 2 174.0523 5.33
175.0609 C7H11O5+ 2 175.0601 4.37
176.0324 C9H6NO3+ 2 176.0342 -10.47
176.0691 C7H12O5+ 2 176.0679 6.79
177.0367 C8[13]CH6NO3+ 1 177.0381 -8.13
178.0482 C6H10O6+ 3 178.0472 5.83
178.0632 C10H10O3+ 2 178.0624 4.28
179.0543 C6H11O6+ 2 179.055 -3.91
179.0699 C10H11O3+ 3 179.0703 -1.82
179.0948 C10H13NO2+ 2 179.0941 3.91
180.079 C10H12O3+ 2 180.0781 4.84
181.0641 C13H9O+ 2 181.0648 -3.92
181.0866 C10H13O3+ 2 181.0859 3.58
182.0946 C10H14O3+ 2 182.0937 4.9
183.0459 C12H7O2+ 1 183.0441 10.29
183.0662 C9H11O4+ 2 183.0652 5.31
183.1009 C10H15O3+ 3 183.1016 -3.47
184.0545 C12H8O2+ 1 184.0519 14.07
184.0742 C9H12O4+ 2 184.073 6.5
184.1066 C9[13]CH15O3+ 1 184.1055 6.28
185.0568 C7H9N2O4+ 2 185.0557 5.79
185.0787 C4H13N2O6+ 2 185.0768 9.98
186.0521 C8H10O5+ 2 186.0523 -0.91
186.0883 C9H14O4+ 3 186.0887 -1.76
187.0599 C8H11O5+ 2 187.0601 -1.17
188.068 C8H12O5+ 2 188.0679 0.59
189.0656 C10H9N2O2+ 3 189.0659 -1.3
190.0662 C14H8N+ 2 190.0651 5.45
191.0718 C14H9N+ 2 191.073 -6.24
192.0644 C10H10NO3+ 3 192.0655 -5.86
192.0785 C11H12O3+ 3 192.0781 2.25
193.0536 C13H7NO+ 3 193.0522 7.13
193.065 C14H9O+ 2 193.0648 1.09
193.075 C13H9N2+ 3 193.076 -5.45
193.0859 C11H13O3+ 3 193.0859 0.03
194.0596 C13H8NO+ 2 194.06 -2.1
194.0946 C11H14O3+ 2 194.0937 4.62
195.0654 C10H11O4+ 3 195.0652 1.03
195.0974 C6H15N2O5+ 2 195.0975 -0.61
196.0527 C13H8O2+ 2 196.0519 4.3
196.0741 C10H12O4+ 2 196.073 5.35
196.1107 C11H16O3+ 2 196.1094 6.51
197.0467 C12H7NO2+ 2 197.0471 -2.06
197.0805 C10H13O4+ 3 197.0808 -1.51
197.1149 C6H17N2O5+ 2 197.1132 8.74
198.0899 C10H14O4+ 2 198.0887 6.2
199.0634 C12H9NO2+ 2 199.0628 3.27
199.0946 C10H15O4+ 3 199.0965 -9.53
200.0341 C14H4N2+ 3 200.0369 -13.97
200.0679 C12H10NO2+ 2 200.0706 -13.4
201.0361 C13[13]CH4N2+ 1 201.0408 -23.53
201.0757 C11[13]CH10NO2+ 1 201.0745 5.83
202.0847 C9H14O5+ 2 202.0836 5.81
204.0627 C8H12O6+ 2 204.0628 -0.9
206.0573 C11H10O4+ 3 206.0574 -0.25
207.0654 C11H11O4+ 3 207.0652 1
208.0743 C11H12O4+ 2 208.073 6.11
209.0816 C11H13O4+ 3 209.0808 3.76
210.0898 C14H12NO+ 3 210.0913 -7.43
211.0956 C13[13]CH12NO+ 1 211.0952 1.53
212.0688 C10H12O5+ 2 212.0679 3.96
212.099 C6H16N2O6+ 2 212.1003 -6.11
213.0752 C10H13O5+ 3 213.0757 -2.68
213.1067 C6H17N2O6+ 2 213.1081 -6.4
214.0485 C9H10O6+ 3 214.0472 5.97
214.0849 C10H14O5+ 2 214.0836 6.2
215.0926 C10H15O5+ 2 215.0914 5.56
217.0597 C8H11NO6+ 3 217.0581 7.4
218.0602 C7[13]CH11NO6+ 1 218.062 -8.05
220.0706 C7H12N2O6+ 3 220.069 7.52
221.0701 C14H9N2O+ 2 221.0709 -3.94
222.0538 C14H8NO2+ 2 222.055 -4.99
222.0759 C13[13]CH9N2O+ 1 222.0748 4.79
222.0933 C15H12NO+ 3 222.0913 8.86
223.0581 C11H11O5+ 3 223.0601 -8.83
223.0866 C14H11N2O+ 2 223.0866 0.1
224.0692 C11H12O5+ 2 224.0679 5.83
224.1051 C12H16O4+ 3 224.1043 3.62
225.0772 C14H11NO2+ 2 225.0784 -5.56
226.0852 C14H12NO2+ 2 226.0863 -4.53
227.0871 C13[13]CH12NO2+ 1 227.0902 -13.33
228.0647 C13H10NO3+ 3 228.0655 -3.38
228.0895 C13H12N2O2+ 3 228.0893 0.95
229.0668 C10H13O6+ 2 229.0707 -16.94
229.0745 C10H13O6+ 3 229.0707 16.77
229.1 C18H13+ 3 229.1012 -5.25
235.0626 C15H9NO2+ 2 235.0628 -0.83
236.0691 C12H12O5+ 2 236.0679 5.16
237.0756 C12H13O5+ 2 237.0757 -0.69
238.0482 C11H10O6+ 3 238.0472 4.05
238.0817 C12H14O5+ 2 238.0836 -7.87
239.056 C11H11O6+ 3 239.055 3.94
239.083 C14H11N2O2+ 2 239.0815 6.09
240.0645 C14H10NO3+ 3 240.0655 -4.08
240.1006 C15H14NO2+ 2 240.1019 -5.63
241.0716 C11H13O6+ 3 241.0707 4.03
241.1047 C14[13]CH14NO2+ 1 241.1058 -4.43
242.0787 C11H14O6+ 4 242.0785 0.74
242.1045 C14H14N2O2+ 2 242.105 -2.04
243.0868 C14H13NO3+ 3 243.089 -9.1
244.0926 C13[13]CH13NO3+ 1 244.0929 -1.31
249.0657 C15H9N2O2+ 2 249.0659 -0.6
250.069 C12H12NO5+ 2 250.071 -7.86
252.0636 C12H12O6+ 3 252.0628 3.07
252.1028 C16H14NO2+ 2 252.1019 3.67
253.0718 C12H13O6+ 3 253.0707 4.46
254.0796 C12H14O6+ 3 254.0785 4.5
255.0863 C15H13NO3+ 3 255.089 -10.43
256.0591 C14H10NO4+ 2 256.0604 -5.27
256.0914 C14[13]CH13NO3+ 1 256.0929 -5.8
257.0673 C17H9N2O+ 2 257.0709 -14.24
257.094 C14H13N2O3+ 2 257.0921 7.52
258.0726 C16[13]CH9N2O+ 1 258.0748 -8.6
259.0789 C18H11O2+ 2 259.0754 13.66
265.0596 C15H9N2O3+ 2 265.0608 -4.47
266.0663 C12H12NO6+ 2 266.0659 1.64
267.0513 C15H9NO4+ 2 267.0526 -4.85
267.0856 C13H15O6+ 2 267.0863 -2.53
268.0951 C13H16O6+ 2 268.0941 3.59
269.0676 C15H11NO4+ 2 269.0683 -2.44
269.1029 C13H17O6+ 2 269.102 3.31
270.0739 C15H12NO4+ 2 270.0761 -8.08
270.104 C12[13]CH17O6+ 1 270.1059 -6.91
271.048 C14H9NO5+ 2 271.0475 1.81
271.0755 C14[13]CH12NO4+ 1 271.08 -16.47
272.0775 C14H12N2O4+ 1 272.0792 -6.05
273.0929 C14H13N2O4+ 2 273.087 21.5
281.0921 C16H13N2O3+ 2 281.0921 0.18
282.0929 C15[13]CH13N2O3+ 1 282.096 -10.79
282.1067 C16H14N2O3+ 3 282.0999 24.17
283.071 C15H11N2O4+ 1 283.0713 -1.26
283.1146 C14H19O6+ 3 283.1176 -10.6
284.0772 C15H12N2O4+ 1 284.0792 -7.03
285.0621 C15H11NO5+ 2 285.0632 -3.87
285.098 C16H15NO4+ 1 285.0996 -5.62
286.0644 C14[13]CH11NO5+ 1 286.0671 -9.43
287.0777 C15H13NO5+ 2 287.0788 -4.03
288.0811 C14[13]CH13NO5+ 1 288.0827 -5.56
298.0932 C16H14N2O4+ 1 298.0948 -5.41
299.0769 C16H13NO5+ 1 299.0788 -6.42
299.1007 C16H15N2O4+ 1 299.1026 -6.6
300.0792 C15[13]CH13NO5+ 1 300.0827 -11.66
301.0913 C16H15NO5+ 1 301.0945 -10.53
302.0944 C15[13]CH15NO5+ 1 302.0984 -13.2
315.0986 C16H15N2O5+ 1 315.0975 3.34
317.0884 C16H15NO6+ 1 317.0894 -3.14
PK$NUM_PEAK: 216
PK$PEAK: m/z int. rel.int.
115.0546 1300 17
116.06 408 5
118.04 800 10
122.0595 448 5
126.0463 724 9
127.053 876 11
128.0603 3364 44
129.0327 968 12
129.0678 1504 19
130.0408 812 10
130.0634 432 5
132.0441 528 6
133.0515 464 6
134.0586 3392 44
135.064 596 7
139.0524 3900 51
140.0601 4348 57
141.0685 6292 82
142.0393 800 10
142.0643 1280 16
142.072 1176 15
143.0722 1700 22
144.0795 1104 14
145.0642 872 11
145.0879 1456 19
146.0356 1040 13
147.0431 660 8
148.0387 944 12
150.0169 2828 37
150.053 3176 41
151.0602 1196 15
152.061 4968 65
153.0677 4880 64
154.0403 1640 21
154.0643 2428 31
155.0483 2052 27
155.0709 1556 20
155.0822 636 8
156.0582 1144 15
156.0793 1084 14
157.0378 688 9
157.0512 544 7
157.0647 544 7
157.0857 756 9
158.0687 412 5
158.0957 660 8
159.0672 476 6
160.0375 420 5
163.0539 380 5
164.0622 660 8
165.0704 3120 41
166.064 3772 49
166.0846 4136 54
167.0487 1272 16
167.0715 9060 119
168.0555 3880 51
168.079 29152 383
169.0609 2236 29
169.0835 3488 45
170.0585 972 12
170.0686 760 10
170.0945 2604 34
171.0428 488 6
171.0679 1668 21
171.1028 4416 58
172.0436 408 5
172.0525 388 5
172.0738 752 9
172.1048 668 8
173.0806 1072 14
174.0532 1156 15
175.0609 396 5
176.0324 5664 74
176.0691 464 6
177.0367 800 10
178.0482 1916 25
178.0632 1692 22
179.0543 480 6
179.0699 2820 37
179.0948 584 7
180.079 24872 327
181.0641 1792 23
181.0866 20244 266
182.0946 27096 356
183.0459 484 6
183.0662 1720 22
183.1009 9324 122
184.0545 576 7
184.0742 4596 60
184.1066 1128 14
185.0568 464 6
185.0787 1028 13
186.0521 2024 26
186.0883 1204 15
187.0599 548 7
188.068 888 11
189.0656 2024 26
190.0662 840 11
191.0718 596 7
192.0644 1072 14
192.0785 1196 15
193.0536 732 9
193.065 1100 14
193.075 1412 18
193.0859 2064 27
194.0596 4316 56
194.0946 2172 28
195.0654 2920 38
195.0974 576 7
196.0527 644 8
196.0741 11200 147
196.1107 1228 16
197.0467 472 6
197.0805 5096 67
197.1149 416 5
198.0899 10588 139
199.0634 648 8
199.0946 2688 35
200.0341 3224 42
200.0679 3208 42
201.0361 756 9
201.0757 668 8
202.0847 852 11
204.0627 432 5
206.0573 1104 14
207.0654 2828 37
208.0743 41556 547
209.0816 32068 422
210.0898 68168 897
211.0956 17288 227
212.0688 7380 97
212.099 2720 35
213.0752 3372 44
213.1067 472 6
214.0485 648 8
214.0849 3412 44
215.0926 1268 16
217.0597 3084 40
218.0602 444 5
220.0706 448 5
221.0701 2976 39
222.0538 2736 36
222.0759 820 10
222.0933 384 5
223.0581 788 10
223.0866 2620 34
224.0692 3200 42
224.1051 744 9
225.0772 6848 90
226.0852 75856 999
227.0871 15604 205
228.0647 1296 17
228.0895 3092 40
229.0668 596 7
229.0745 388 5
229.1 428 5
235.0626 2252 29
236.0691 20460 269
237.0756 7680 101
238.0482 712 9
238.0817 2788 36
239.056 1240 16
239.083 2048 26
240.0645 5124 67
240.1006 10756 141
241.0716 9824 129
241.1047 2204 29
242.0787 5180 68
242.1045 452 5
243.0868 4812 63
244.0926 664 8
249.0657 1312 17
250.069 428 5
252.0636 1692 22
252.1028 620 8
253.0718 14556 191
254.0796 54972 723
255.0863 29424 387
256.0591 448 5
256.0914 5904 77
257.0673 2028 26
257.094 1656 21
258.0726 596 7
259.0789 1176 15
265.0596 496 6
266.0663 736 9
267.0513 800 10
267.0856 5124 67
268.0951 19424 255
269.0676 2608 34
269.1029 11892 156
270.0739 2180 28
270.104 2240 29
271.048 664 8
271.0755 668 8
272.0775 468 6
273.0929 484 6
281.0921 1748 23
282.0929 408 5
282.1067 580 7
283.071 1964 25
283.1146 440 5
284.0772 2872 37
285.0621 9236 121
285.098 736 9
286.0644 1692 22
287.0777 10080 132
288.0811 2076 27
298.0932 968 12
299.0769 3476 45
299.1007 464 6
300.0792 904 11
301.0913 6604 86
302.0944 1232 16
315.0986 476 6
317.0884 680 8
//
