ACCESSION: MSBNK-Athens_Univ-AU230903
RECORD_TITLE: Nitrendipin; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 9.783 min
AC$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 361.1393
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$SPLASH: splash10-014i-0089000000-bdbbc13c47bdb4f8007e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
140.069 C4H12O5+ 2 140.0679 7.48
150.0163 C4H6O6+ 2 150.0159 2.59
166.085 C9H12NO2+ 2 166.0863 -7.79
168.0799 C12H10N+ 2 168.0808 -5.14
171.1031 C12H13N+ 2 171.1043 -6.49
176.0333 C9H6NO3+ 3 176.0342 -5.34
180.0794 C10H12O3+ 2 180.0781 7.18
181.0872 C10H13O3+ 2 181.0859 7.19
182.0949 C10H14O3+ 2 182.0937 6.36
183.1026 C13H13N+ 2 183.1043 -8.77
184.1075 C12[13]CH13N+ 1 184.1082 -3.47
186.0537 C11H8NO2+ 2 186.055 -6.66
198.09 C13H12NO+ 2 198.0913 -6.76
199.0976 C10H15O4+ 2 199.0965 5.67
200.0332 C11H6NO3+ 3 200.0342 -5.08
208.075 C14H10NO+ 2 208.0757 -3.15
209.082 C11H13O4+ 3 209.0808 5.45
210.09 C14H12NO+ 2 210.0913 -6.35
211.0976 C11H15O4+ 3 211.0965 5.36
212.0691 C10H12O5+ 2 212.0679 5.37
212.0984 C10[13]CH15O4+ 1 212.1004 -9.5
214.0496 C12H8NO3+ 3 214.0499 -1.13
214.0833 C10H14O5+ 2 214.0836 -1.42
215.093 C13H13NO2+ 2 215.0941 -4.84
217.06 C11H9N2O3+ 3 217.0608 -3.37
225.0785 C14H11NO2+ 2 225.0784 0.23
226.085 C14H12NO2+ 2 226.0863 -5.51
227.0853 C13[13]CH12NO2+ 1 227.0902 -21.3
228.0883 C13H12N2O2+ 3 228.0893 -4.67
229.1055 C11H17O5+ 3 229.1071 -6.84
236.0702 C15H10NO2+ 2 236.0706 -1.87
237.0763 C12H13O5+ 2 237.0757 2.48
238.0723 C11H12NO5+ 2 238.071 5.58
238.106 C12H16NO4+ 2 238.1074 -5.94
239.0801 C11H13NO5+ 2 239.0788 5.4
240.0679 C17H8N2+ 3 240.0682 -1.38
240.0884 C14H12N2O2+ 2 240.0893 -3.87
241.068 C11H13O6+ 3 241.0707 -11.22
241.1077 C12H17O5+ 2 241.1071 2.73
242.0451 C13H8NO4+ 2 242.0448 1.48
242.0793 C11H14O6+ 3 242.0785 3.16
243.0872 C11H15O6+ 3 243.0863 3.49
249.0874 C12H13N2O4+ 2 249.087 1.67
253.0724 C15H11NO3+ 3 253.0733 -3.67
254.0803 C15H12NO3+ 3 254.0812 -3.35
255.085 C15H13NO3+ 2 255.089 -15.71
256.0894 C14[13]CH13NO3+ 1 256.0929 -13.7
257.0925 C14H13N2O3+ 2 257.0921 1.83
266.0672 C12H12NO6+ 2 266.0659 4.88
267.0878 C16H13NO3+ 2 267.089 -4.47
268.0955 C16H14NO3+ 2 268.0968 -4.87
269.1037 C13H17O6+ 2 269.102 6.45
270.0731 C15H12NO4+ 2 270.0761 -11.09
270.1057 C12[13]CH17O6+ 1 270.1059 -0.67
271.1106 C15H15N2O3+ 2 271.1077 10.56
273.0856 C14H13N2O4+ 1 273.087 -4.92
281.0998 C14H17O6+ 2 281.102 -7.73
282.111 C14H18O6+ 2 282.1098 4.46
283.0706 C15H11N2O4+ 1 283.0713 -2.54
283.1197 C17H17NO3+ 2 283.1203 -2.2
284.0771 C15H12N2O4+ 1 284.0792 -7.33
284.1229 C16[13]CH17NO3+ 1 284.1242 -4.41
285.0636 C15H11NO5+ 2 285.0632 1.39
285.0809 C14[13]CH12N2O4+ 1 285.0831 -7.74
287.0777 C15H13NO5+ 2 287.0788 -3.78
287.1012 C15H15N2O4+ 1 287.1026 -5.05
297.0858 C16H13N2O4+ 1 297.087 -3.83
298.0938 C16H14N2O4+ 1 298.0948 -3.33
299.0771 C16H13NO5+ 1 299.0788 -5.67
299.0925 C15[13]CH14N2O4+ 1 299.0987 -20.87
300.0802 C15H12N2O5+ 2 300.0741 20.42
301.0821 C15H13N2O5+ 1 301.0819 0.81
302.0851 C14[13]CH13N2O5+ 1 302.0858 -2.38
303.0898 C16H15O6+ 1 303.0863 11.34
312.1091 C17H16N2O4+ 1 312.1105 -4.48
313.0842 C16H13N2O5+ 1 313.0819 7.42
313.1102 C16[13]CH16N2O4+ 1 313.1144 -13.42
315.0974 C16H15N2O5+ 1 315.0975 -0.51
316.1003 C15[13]CH15N2O5+ 1 316.1015 -3.77
317.102 C17H17O6+ 1 317.102 0.03
329.113 C17H17N2O5+ 1 329.1132 -0.68
330.1153 C16[13]CH17N2O5+ 1 330.1171 -5.53
331.0916 C16H15N2O6+ 1 331.0925 -2.6
331.1163 C15[13]C2H17N2O5+ 1 331.1205 -12.4
332.0952 C15[13]CH15N2O6+ 1 332.0964 -3.51
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
140.069 3068 12
150.0163 1232 5
166.085 3924 16
168.0799 2940 12
171.1031 1788 7
176.0333 1812 7
180.0794 1520 6
181.0872 1928 8
182.0949 3568 14
183.1026 6136 25
184.1075 1288 5
186.0537 1872 7
198.09 2140 8
199.0976 1696 7
200.0332 3964 16
208.075 1832 7
209.082 8780 36
210.09 18604 77
211.0976 11480 48
212.0691 1668 6
212.0984 2324 9
214.0496 1552 6
214.0833 1548 6
215.093 1368 5
217.06 3344 14
225.0785 2012 8
226.085 41220 172
227.0853 10344 43
228.0883 2876 12
229.1055 1796 7
236.0702 2248 9
237.0763 2960 12
238.0723 4524 18
238.106 1544 6
239.0801 6256 26
240.0679 1320 5
240.0884 3588 15
241.068 2760 11
241.1077 2628 11
242.0451 1480 6
242.0793 3692 15
243.0872 3440 14
249.0874 1436 6
253.0724 11392 47
254.0803 36900 154
255.085 35456 148
256.0894 8012 33
257.0925 8768 36
266.0672 1436 6
267.0878 13296 55
268.0955 24588 103
269.1037 64820 271
270.0731 2972 12
270.1057 12492 52
271.1106 1812 7
273.0856 3412 14
281.0998 2008 8
282.111 3196 13
283.0706 56940 238
283.1197 12700 53
284.0771 24508 102
284.1229 3080 12
285.0636 6440 26
285.0809 4392 18
287.0777 5576 23
287.1012 2480 10
297.0858 3312 13
298.0938 31908 133
299.0771 7176 30
299.0925 5360 22
300.0802 2484 10
301.0821 92056 385
302.0851 16028 67
303.0898 1892 7
312.1091 8580 35
313.0842 3236 13
313.1102 1656 6
315.0974 238396 999
316.1003 37064 155
317.102 6048 25
329.113 126672 530
330.1153 22940 96
331.0916 5716 23
331.1163 2828 11
332.0952 1208 5
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