ACCESSION: MSBNK-Athens_Univ-AU230906
RECORD_TITLE: Nitrendipin; LC-ESI-QTOF; MS2; CE: Ramp 22.8-34.2 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 Ramp 22.8-34.2 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$CHROMATOGRAPHY: RETENTION_TIME 9.790 min
AC$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 361.1394
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$SPLASH: splash10-016r-0059000000-b0c8d4571d695449e9e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0171 C4H3O+ 1 67.0178 -10.71
140.0699 C7H10NO2+ 2 140.0706 -5.37
166.0845 C6H14O5+ 2 166.0836 5.72
168.0793 C9H12O3+ 2 168.0781 6.96
171.102 C9H15O3+ 2 171.1016 2.56
176.0325 C6H8O6+ 3 176.0315 5.52
181.0871 C10H13O3+ 2 181.0859 6.7
182.0945 C10H14O3+ 2 182.0937 4.27
183.1029 C13H13N+ 2 183.1043 -7.23
196.0757 C13H10NO+ 2 196.0757 0.28
198.0912 C13H12NO+ 2 198.0913 -0.55
200.0335 C11H6NO3+ 3 200.0342 -3.5
208.0744 C14H10NO+ 2 208.0757 -6.1
209.0821 C11H13O4+ 2 209.0808 5.94
210.0903 C14H12NO+ 2 210.0913 -4.81
211.097 C11H15O4+ 3 211.0965 2.47
212.0688 C10H12O5+ 2 212.0679 4.28
212.1011 C10[13]CH15O4+ 1 212.1004 3.26
214.0494 C12H8NO3+ 3 214.0499 -2.35
214.0838 C10H14O5+ 2 214.0836 1.12
217.0609 C11H9N2O3+ 3 217.0608 0.67
225.0771 C11H13O5+ 2 225.0757 5.86
226.0858 C14H12NO2+ 2 226.0863 -2.22
227.0847 C13H11N2O2+ 2 227.0815 14.06
228.0863 C12[13]CH11N2O2+ 1 228.0854 3.78
229.1 C18H13+ 3 229.1012 -5.1
236.07 C15H10NO2+ 2 236.0706 -2.39
237.077 C12H13O5+ 2 237.0757 5.18
238.0726 C14H10N2O2+ 2 238.0737 -4.33
238.1056 C12H16NO4+ 2 238.1074 -7.7
239.0806 C14H11N2O2+ 2 239.0815 -3.8
240.0918 C14H12N2O2+ 2 240.0893 10.19
241.0718 C11H13O6+ 3 241.0707 4.77
241.108 C12H17O5+ 2 241.1071 3.79
242.0789 C11H14O6+ 3 242.0785 1.65
243.087 C11H15O6+ 3 243.0863 2.76
253.0726 C15H11NO3+ 3 253.0733 -3.13
254.0807 C15H12NO3+ 3 254.0812 -1.8
255.0858 C12H15O6+ 3 255.0863 -1.91
256.0911 C11[13]CH15O6+ 1 256.0902 3.27
257.0922 C14H13N2O3+ 2 257.0921 0.54
266.0681 C15H10N2O3+ 2 266.0686 -1.67
267.0882 C16H13NO3+ 2 267.089 -3.05
268.0956 C16H14NO3+ 2 268.0968 -4.5
269.104 C13H17O6+ 2 269.102 7.46
270.0704 C15H12NO4+ 1 270.0761 -21.01
270.1052 C12[13]CH17O6+ 1 270.1059 -2.33
273.0858 C14H13N2O4+ 1 273.087 -4.25
281.0989 C14H17O6+ 3 281.102 -10.76
282.1104 C14H18O6+ 2 282.1098 2.11
283.0714 C15H11N2O4+ 1 283.0713 0.33
283.1204 C14H19O6+ 2 283.1176 9.74
284.0773 C15H12N2O4+ 1 284.0792 -6.38
284.1186 C13[13]CH19O6+ 1 284.1215 -10.21
285.0625 C15H11NO5+ 2 285.0632 -2.41
285.0961 C16H15NO4+ 1 285.0996 -12.22
287.0782 C15H13NO5+ 2 287.0788 -2.27
287.1005 C15H15N2O4+ 1 287.1026 -7.44
288.0831 C14[13]CH13NO5+ 1 288.0827 1.24
297.0881 C16H13N2O4+ 1 297.087 3.91
298.0945 C16H14N2O4+ 1 298.0948 -1.18
299.0789 C16H13NO5+ 1 299.0788 0.38
299.0974 C15[13]CH14N2O4+ 1 299.0987 -4.42
300.0799 C15[13]CH13NO5+ 1 300.0827 -9.44
301.0838 C15H13N2O5+ 1 301.0819 6.47
302.0864 C14[13]CH13N2O5+ 1 302.0858 2.13
312.1099 C17H16N2O4+ 1 312.1105 -1.83
313.0884 C17H15NO5+ 2 313.0945 -19.27
315.0976 C16H15N2O5+ 1 315.0975 0.07
316.1007 C15[13]CH15N2O5+ 1 316.1015 -2.36
317.1022 C17H17O6+ 1 317.102 0.59
329.1133 C17H17N2O5+ 1 329.1132 0.44
330.1163 C16[13]CH17N2O5+ 1 330.1171 -2.36
331.0922 C16H15N2O6+ 1 331.0925 -0.76
331.1178 C15[13]C2H17N2O5+ 1 331.1205 -7.97
359.1242 C18H19N2O6+ 1 359.1238 1.31
361.1396 C18H21N2O6+ 1 361.1394 0.43
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
67.0171 4552 19
140.0699 1752 7
166.0845 2636 11
168.0793 3180 13
171.102 1340 5
176.0325 1340 5
181.0871 1740 7
182.0945 2180 9
183.1029 3960 16
196.0757 1420 5
198.0912 1652 6
200.0335 2796 11
208.0744 1568 6
209.0821 5280 22
210.0903 15028 62
211.097 8024 33
212.0688 1604 6
212.1011 1696 7
214.0494 1328 5
214.0838 1344 5
217.0609 2676 11
225.0771 1240 5
226.0858 25972 108
227.0847 7444 31
228.0863 1672 6
229.1 1228 5
236.07 2332 9
237.077 1776 7
238.0726 1768 7
238.1056 1272 5
239.0806 4736 19
240.0918 2716 11
241.0718 3416 14
241.108 1356 5
242.0789 3992 16
243.087 5256 21
253.0726 6032 25
254.0807 26696 111
255.0858 27876 116
256.0911 4792 20
257.0922 6388 26
266.0681 1240 5
267.0882 5252 21
268.0956 16292 68
269.104 37804 158
270.0704 1856 7
270.1052 7568 31
273.0858 2228 9
281.0989 1720 7
282.1104 1872 7
283.0714 33884 141
283.1204 6144 25
284.0773 17160 71
284.1186 1340 5
285.0625 6520 27
285.0961 1652 6
287.0782 7768 32
287.1005 1612 6
288.0831 1316 5
297.0881 1744 7
298.0945 14232 59
299.0789 8172 34
299.0974 3152 13
300.0799 1724 7
301.0838 49340 206
302.0864 7576 31
312.1099 3952 16
313.0884 1652 6
315.0976 238864 999
316.1007 49684 207
317.1022 6228 26
329.1133 171244 716
330.1163 35948 150
331.0922 4912 20
331.1178 3436 14
359.1242 3024 12
361.1396 1588 6
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