ACCESSION: MSBNK-Athens_Univ-AU230904
RECORD_TITLE: Nitrendipin; LC-ESI-QTOF; MS2; CE: 40 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: CHEMSPIDER
4351
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 40 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$CHROMATOGRAPHY: RETENTION_TIME 9.792 min
AC$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 361.1397
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$SPLASH: splash10-11r0-0290000000-4f32f9e6fc1caee6738d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.04 C8H6O+ 2 118.0413 -11.55
126.0545 C6H8NO2+ 2 126.055 -3.37
128.0604 C10H8+ 2 128.0621 -12.78
129.0681 C10H9+ 2 129.0699 -13.57
130.0394 C9H6O+ 2 130.0413 -14.66
130.0651 C9H8N+ 2 130.0651 0.02
134.0596 C8H8NO+ 2 134.06 -3.2
135.0653 C5H11O4+ 2 135.0652 0.91
139.0533 C11H7+ 2 139.0542 -6.7
140.0688 C4H12O5+ 2 140.0679 6.34
141.068 C11H9+ 2 141.0699 -12.95
142.0436 C10H6O+ 1 142.0413 15.78
142.0643 C10H8N+ 2 142.0651 -5.5
142.0758 C11H10+ 2 142.0777 -13.34
143.0719 C10H9N+ 2 143.073 -7.01
145.0893 C10H11N+ 2 145.0886 4.74
146.034 C4H6N2O4+ 2 146.0322 12.48
147.041 C4H7N2O4+ 2 147.04 6.24
148.0392 C8H6NO2+ 2 148.0393 -0.65
150.0173 C7H4NO3+ 2 150.0186 -8.25
150.0539 C8H8NO2+ 2 150.055 -7.16
151.0596 C5H11O5+ 2 151.0601 -3.29
152.0613 C12H8+ 2 152.0621 -4.64
153.0682 C12H9+ 2 153.0699 -10.9
154.0399 C11H6O+ 2 154.0413 -9.06
154.0633 C8H10O3+ 2 154.0624 5.42
154.0722 C4H12NO5+ 2 154.071 7.74
155.0489 C11H7O+ 2 155.0491 -1.79
155.0703 C8H11O3+ 2 155.0703 -0.08
156.0551 C11H8O+ 2 156.057 -12.11
157.0393 C9H5N2O+ 2 157.0396 -2.11
158.0948 C8H14O3+ 2 158.0937 6.88
164.0686 C6H12O5+ 2 164.0679 3.93
165.0751 C6H13O5+ 2 165.0757 -3.98
166.0491 C8H8NO3+ 3 166.0499 -4.79
166.0653 C12H8N+ 2 166.0651 0.82
166.0841 C6H14O5+ 2 166.0836 3.29
167.0486 C12H7O+ 2 167.0491 -3.48
167.0716 C9H11O3+ 2 167.0703 7.74
168.0557 C12H8O+ 2 168.057 -7.56
168.0794 C12H10N+ 2 168.0808 -7.95
169.0623 C7H9N2O3+ 3 169.0608 8.77
169.0836 C11[13]CH10N+ 1 169.0847 -6.64
170.0598 C11H8NO+ 2 170.06 -1.57
170.0967 C12H12N+ 2 170.0964 1.84
171.0658 C8H11O4+ 2 171.0652 3.63
171.1026 C12H13N+ 2 171.1043 -9.51
172.051 C11H8O2+ 2 172.0519 -4.89
172.0725 C8H12O4+ 3 172.073 -3.22
172.1065 C11[13]CH13N+ 1 172.1082 -9.42
173.0835 C11H11NO+ 2 173.0835 -0.35
174.0529 C7H10O5+ 2 174.0523 3.34
174.0876 C8H14O4+ 3 174.0887 -6.09
175.0592 C7H11O5+ 2 175.0601 -4.92
176.0329 C9H6NO3+ 3 176.0342 -7.68
177.0361 C8[13]CH6NO3+ 1 177.0381 -11.46
178.0486 C9H8NO3+ 3 178.0499 -7.38
179.0726 C13H9N+ 2 179.073 -2.16
180.0556 C13H8O+ 2 180.057 -7.84
180.0795 C13H10N+ 2 180.0808 -6.81
181.0628 C13H9O+ 2 181.0648 -10.98
181.0868 C10H13O3+ 2 181.0859 4.66
182.0946 C10H14O3+ 2 182.0937 4.64
183.0674 C12H9NO+ 2 183.0679 -2.35
183.1027 C10H15O3+ 2 183.1016 6.07
184.0485 C7H8N2O4+ 2 184.0479 3.64
184.0738 C9H12O4+ 2 184.073 4.38
184.1065 C9[13]CH15O3+ 1 184.1055 5.55
185.0811 C9H13O4+ 3 185.0808 1.5
185.1113 C5H17N2O5+ 2 185.1132 -10.25
186.0541 C11H8NO2+ 2 186.055 -4.72
186.0896 C9H14O4+ 2 186.0887 5.17
187.0605 C8H11O5+ 2 187.0601 2.31
187.0965 C9H15O4+ 3 187.0965 0.21
188.0686 C8H12O5+ 2 188.0679 3.76
189.0659 C10H9N2O2+ 3 189.0659 0.05
192.0651 C10H10NO3+ 3 192.0655 -2.38
193.0637 C14H9O+ 2 193.0648 -5.71
193.0748 C13H9N2+ 3 193.076 -6.14
193.0875 C14H11N+ 2 193.0886 -5.62
194.0587 C13H8NO+ 2 194.06 -6.71
194.074 C14H10O+ 2 194.0726 7.21
194.0958 C14H12N+ 2 194.0964 -3.17
195.0653 C10H11O4+ 3 195.0652 0.76
195.0998 C11H15O3+ 3 195.1016 -9.16
196.0508 C13H8O2+ 2 196.0519 -5.43
196.0747 C13H10NO+ 2 196.0757 -4.89
196.0949 C7H16O6+ 3 196.0941 4.08
196.112 C14H14N+ 2 196.1121 -0.29
197.0466 C12H7NO2+ 2 197.0471 -2.9
197.0812 C10H13O4+ 3 197.0808 1.63
197.1186 C14H15N+ 2 197.1199 -6.75
198.0523 C9H10O5+ 2 198.0523 0.05
198.0901 C13H12NO+ 2 198.0913 -6.41
199.0601 C9H11O5+ 2 199.0601 -0.19
199.0966 C10H15O4+ 3 199.0965 0.39
200.0332 C8H8O6+ 3 200.0315 8.16
200.07 C12H10NO2+ 2 200.0706 -3.19
201.0333 C7[13]CH8O6+ 1 201.0354 -10.77
201.0768 C9H13O5+ 2 201.0757 5.35
202.084 C9H14O5+ 2 202.0836 2.2
203.0914 C9H15O5+ 2 203.0914 -0.03
206.0601 C14H8NO+ 2 206.06 0.33
207.0664 C11H11O4+ 2 207.0652 5.96
208.0749 C14H10NO+ 2 208.0757 -3.59
209.0822 C14H11NO+ 2 209.0835 -6.11
210.09 C14H12NO+ 2 210.0913 -6.35
211.0968 C14H13NO+ 3 211.0992 -11.34
212.0698 C13H10NO2+ 2 212.0706 -3.57
212.0999 C13[13]CH13NO+ 1 212.1031 -14.81
213.074 C10H13O5+ 3 213.0757 -8.18
213.1026 C12[13]C2H13NO+ 1 213.1064 -18
214.0494 C12H8NO3+ 3 214.0499 -2.07
214.0852 C13H12NO2+ 2 214.0863 -4.92
215.0551 C9H11O6+ 3 215.055 0.4
215.0928 C13H13NO2+ 2 215.0941 -6.1
216.0632 C9H12O6+ 3 216.0628 1.59
217.0606 C11H9N2O3+ 3 217.0608 -0.6
218.0626 C10[13]CH9N2O3+ 1 218.0647 -9.64
221.0697 C14H9N2O+ 2 221.0709 -5.52
222.0555 C14H8NO2+ 2 222.055 2.29
222.0792 C14H10N2O+ 3 222.0788 1.77
223.0607 C11H11O5+ 2 223.0601 2.51
223.0859 C14H11N2O+ 2 223.0866 -3.06
224.069 C11H12O5+ 2 224.0679 4.96
224.1044 C12H16O4+ 3 224.1043 0.58
225.0777 C14H11NO2+ 2 225.0784 -3.44
225.1143 C15H15NO+ 2 225.1148 -2.5
226.0858 C14H12NO2+ 2 226.0863 -1.93
227.0861 C18H11+ 3 227.0855 2.73
228.0658 C13H10NO3+ 3 228.0655 1.38
228.0889 C17[13]CH11+ 1 228.0894 -2.51
229.0686 C10H13O6+ 3 229.0707 -9.04
229.1062 C11H17O5+ 3 229.1071 -3.91
230.0742 C17H10O+ 3 230.0726 6.96
231.09 C13H13NO3+ 3 231.089 4.42
232.0594 C12H10NO4+ 2 232.0604 -4.36
235.0627 C15H9NO2+ 2 235.0628 -0.34
236.0695 C15H10NO2+ 2 236.0706 -4.77
237.0753 C12H13O5+ 2 237.0757 -1.77
238.0498 C14H8NO3+ 3 238.0499 -0.26
238.0743 C14H10N2O2+ 2 238.0737 2.63
238.1059 C12H16NO4+ 2 238.1074 -6.19
239.054 C11H11O6+ 3 239.055 -4.1
239.0816 C14H11N2O2+ 2 239.0815 0.25
240.0648 C14H10NO3+ 3 240.0655 -3.09
240.1001 C12H16O5+ 2 240.0992 3.83
241.071 C11H13O6+ 3 241.0707 1.33
241.1061 C12H17O5+ 2 241.1071 -3.76
242.0431 C13H8NO4+ 2 242.0448 -6.81
242.0792 C11H14O6+ 3 242.0785 2.93
242.1107 C11[13]CH17O5+ 1 242.111 -0.89
243.0876 C14H13NO3+ 3 243.089 -5.81
244.0915 C13[13]CH13NO3+ 1 244.0929 -5.66
245.0928 C13H13N2O3+ 3 245.0921 3.15
249.0645 C15H9N2O2+ 2 249.0659 -5.47
249.0872 C17H13O2+ 2 249.091 -15.23
250.0718 C14[13]CH9N2O2+ 1 250.0698 8.14
250.0891 C16[13]CH13O2+ 1 250.0949 -23.37
252.0656 C15H10NO3+ 3 252.0655 0.13
253.072 C12H13O6+ 3 253.0707 5.15
254.0804 C15H12NO3+ 3 254.0812 -2.86
255.0866 C15H13NO3+ 3 255.089 -9.27
256.0626 C17H8N2O+ 3 256.0631 -1.82
256.0915 C14[13]CH13NO3+ 1 256.0929 -5.35
257.0662 C14H11NO4+ 2 257.0683 -7.88
257.0929 C14H13N2O3+ 2 257.0921 3.22
258.0688 C13[13]CH11NO4+ 1 258.0722 -13.19
258.0971 C13[13]CH13N2O3+ 1 258.096 4.48
259.0823 C14H13NO4+ 2 259.0839 -6.12
263.0985 C13H15N2O4+ 2 263.1026 -15.54
266.0687 C15H10N2O3+ 2 266.0686 0.35
267.052 C15H9NO4+ 2 267.0526 -2.34
267.0881 C16H13NO3+ 2 267.089 -3.53
268.0961 C16H14NO3+ 2 268.0968 -2.82
269.0668 C15H11NO4+ 2 269.0683 -5.3
269.1035 C16H15NO3+ 2 269.1046 -4.39
270.0741 C15H12NO4+ 2 270.0761 -7.27
270.1065 C15[13]CH15NO3+ 1 270.1085 -7.69
271.0806 C15H13NO4+ 2 271.0839 -12.28
271.1087 C14[13]C2H15NO3+ 1 271.1119 -11.79
272.0517 C14H10NO5+ 3 272.0553 -13.29
272.0788 C14H12N2O4+ 1 272.0792 -1.22
273.0845 C14H13N2O4+ 2 273.087 -9.02
274.0927 C13[13]CH13N2O4+ 1 274.0909 6.72
281.0919 C16H13N2O3+ 2 281.0921 -0.75
282.1112 C17H16NO3+ 2 282.1125 -4.44
283.0711 C15H11N2O4+ 1 283.0713 -0.94
283.1188 C14H19O6+ 2 283.1176 4.35
284.0776 C15H12N2O4+ 1 284.0792 -5.43
284.1184 C16H16N2O3+ 3 284.1155 10.13
285.0627 C15H11NO5+ 2 285.0632 -1.66
285.0953 C16H15NO4+ 1 285.0996 -14.84
286.0652 C14[13]CH11NO5+ 1 286.0671 -6.46
286.1039 C15[13]CH15NO4+ 1 286.1035 1.67
287.0782 C18H11N2O2+ 2 287.0815 -11.45
288.0822 C17[13]CH11N2O2+ 1 288.0854 -11.12
289.083 C16[13]C2H11N2O2+ 1 289.0888 -19.91
297.0874 C16H13N2O4+ 1 297.087 1.53
298.0944 C16H14N2O4+ 1 298.0948 -1.32
299.078 C16H13NO5+ 1 299.0788 -2.78
300.0819 C15[13]CH13NO5+ 1 300.0827 -2.81
301.0854 C15H13N2O5+ 1 301.0819 11.54
302.0935 C15H14N2O5+ 1 302.0897 12.63
303.0884 C14[13]CH14N2O5+ 1 303.0936 -17.31
312.1107 C17H16N2O4+ 1 312.1105 0.9
313.0843 C16H13N2O5+ 1 313.0819 7.75
314.0972 C17H16NO5+ 2 314.1023 -16.29
315.0973 C16H15N2O5+ 1 315.0975 -0.93
316.1004 C15[13]CH15N2O5+ 1 316.1015 -3.3
317.091 C16H15NO6+ 1 317.0894 5.07
318.0896 C15[13]CH15NO6+ 1 318.0933 -11.54
329.1127 C17H17N2O5+ 1 329.1132 -1.36
330.1187 C16[13]CH17N2O5+ 1 330.1171 4.89
331.0927 C16H15N2O6+ 1 331.0925 0.75
PK$NUM_PEAK: 215
PK$PEAK: m/z int. rel.int.
118.04 532 7
126.0545 668 8
128.0604 836 11
129.0681 600 8
130.0394 496 6
130.0651 432 5
134.0596 1964 26
135.0653 440 5
139.0533 904 12
140.0688 2248 30
141.068 1436 19
142.0436 384 5
142.0643 384 5
142.0758 400 5
143.0719 520 6
145.0893 812 10
146.034 504 6
147.041 424 5
148.0392 620 8
150.0173 3000 40
150.0539 1484 19
151.0596 656 8
152.0613 1516 20
153.0682 956 12
154.0399 1008 13
154.0633 1320 17
154.0722 400 5
155.0489 884 11
155.0703 460 6
156.0551 520 6
157.0393 472 6
158.0948 548 7
164.0686 688 9
165.0751 1348 18
166.0491 788 10
166.0653 1328 17
166.0841 4640 62
167.0486 624 8
167.0716 2568 34
168.0557 3204 42
168.0794 18308 244
169.0623 916 12
169.0836 2344 31
170.0598 752 10
170.0967 976 13
171.0658 1040 13
171.1026 4428 59
172.051 548 7
172.0725 488 6
172.1065 748 10
173.0835 1384 18
174.0529 1596 21
174.0876 460 6
175.0592 720 9
176.0329 6468 86
177.0361 920 12
178.0486 1476 19
179.0726 1164 15
180.0556 876 11
180.0795 6056 80
181.0628 540 7
181.0868 10056 134
182.0946 13552 181
183.0674 728 9
183.1027 13836 184
184.0485 676 9
184.0738 2472 33
184.1065 2332 31
185.0811 764 10
185.1113 488 6
186.0541 2588 34
186.0896 624 8
187.0605 680 9
187.0965 452 6
188.0686 656 8
189.0659 1508 20
192.0651 920 12
193.0637 716 9
193.0748 884 11
193.0875 1088 14
194.0587 964 12
194.074 532 7
194.0958 1552 20
195.0653 864 11
195.0998 940 12
196.0508 740 9
196.0747 6452 86
196.0949 460 6
196.112 1088 14
197.0466 688 9
197.0812 4076 54
197.1186 732 9
198.0523 384 5
198.0901 6068 81
199.0601 472 6
199.0966 2292 30
200.0332 5948 79
200.07 1164 15
201.0333 596 7
201.0768 536 7
202.084 660 8
203.0914 652 8
206.0601 420 5
207.0664 1944 25
208.0749 12552 167
209.0822 27820 371
210.09 53176 710
211.0968 25516 341
212.0698 5792 77
212.0999 3376 45
213.074 2012 26
213.1026 400 5
214.0494 2068 27
214.0852 3552 47
215.0551 584 7
215.0928 2028 27
216.0632 396 5
217.0606 7660 102
218.0626 1248 16
221.0697 1364 18
222.0555 808 10
222.0792 532 7
223.0607 1044 13
223.0859 1752 23
224.069 2468 32
224.1044 684 9
225.0777 5532 73
225.1143 740 9
226.0858 72788 973
227.0861 19664 262
228.0658 1260 16
228.0889 4104 54
229.0686 588 7
229.1062 1728 23
230.0742 516 6
231.09 720 9
232.0594 780 10
235.0627 1900 25
236.0695 13608 181
237.0753 8920 119
238.0498 840 11
238.0743 5216 69
238.1059 1020 13
239.054 1124 15
239.0816 6500 86
240.0648 3640 48
240.1001 7664 102
241.071 9288 124
241.1061 3320 44
242.0431 600 8
242.0792 8232 110
242.1107 512 6
243.0876 9572 127
244.0915 1900 25
245.0928 476 6
249.0645 1756 23
249.0872 1540 20
250.0718 376 5
250.0891 420 5
252.0656 1292 17
253.072 23580 315
254.0804 74724 999
255.0866 57928 774
256.0626 780 10
256.0915 13208 176
257.0662 1776 23
257.0929 5020 67
258.0688 428 5
258.0971 944 12
259.0823 1176 15
263.0985 392 5
266.0687 2820 37
267.052 732 9
267.0881 11144 148
268.0961 37868 506
269.0668 3868 51
269.1035 52168 697
270.0741 4944 66
270.1065 10360 138
271.0806 1728 23
271.1087 1164 15
272.0517 644 8
272.0788 1448 19
273.0845 2928 39
274.0927 400 5
281.0919 3600 48
282.1112 2808 37
283.0711 23828 318
283.1188 3160 42
284.0776 16976 226
284.1184 1340 17
285.0627 12796 171
285.0953 2808 37
286.0652 2456 32
286.1039 696 9
287.0782 17892 239
288.0822 3072 41
289.083 464 6
297.0874 1124 15
298.0944 10576 141
299.078 7680 102
300.0819 2088 27
301.0854 31424 420
302.0935 6304 84
303.0884 712 9
312.1107 1380 18
313.0843 1624 21
314.0972 516 6
315.0973 16740 223
316.1004 3696 49
317.091 1500 20
318.0896 420 5
329.1127 5908 78
330.1187 1088 14
331.0927 1880 25
//
