ACCESSION: MSBNK-CASMI_2016-SM849802
RECORD_TITLE: Nitrendipin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8498
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: 360.13214
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: Q Exactive Plus 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 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.669 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 361.139
MS$FOCUSED_ION: PRECURSOR_M/Z 361.1394
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-016r-0159000000-4e10a6643ba97ab23a0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.018 C4H3O+ 1 67.0178 1.65
84.0444 C4H6NO+ 1 84.0444 -0.32
85.0284 C4H5O2+ 1 85.0284 0.15
99.0441 C5H7O2+ 1 99.0441 0.64
106.065 C7H8N+ 1 106.0651 -0.72
110.0234 C5H4NO2+ 1 110.0237 -2.25
113.0596 C6H9O2+ 1 113.0597 -1.32
115.0541 C9H7+ 1 115.0542 -0.79
118.0413 C8H6O+ 1 118.0413 0.03
126.0549 C6H8NO2+ 1 126.055 -0.2
128.0496 C9H6N+ 1 128.0495 1.02
128.062 C10H8+ 1 128.0621 -0.43
134.06 C8H8NO+ 1 134.06 -0.39
139.0539 C11H7+ 1 139.0542 -2.15
140.0618 C11H8+ 1 140.0621 -1.53
140.0705 C7H10NO2+ 1 140.0706 -0.94
141.07 C11H9+ 1 141.0699 0.6
142.0499 C6H8NO3+ 1 142.0499 0.01
142.0775 C11H10+ 1 142.0777 -1.28
150.0187 C7H4NO3+ 1 150.0186 0.55
152.0341 C7H6NO3+ 1 152.0342 -0.7
152.0705 C8H10NO2+ 1 152.0706 -0.96
153.0695 C12H9+ 1 153.0699 -2.56
154.041 C11H6O+ 1 154.0413 -2.37
154.0861 C8H12NO2+ 1 154.0863 -1.19
156.0572 C11H8O+ 1 156.057 1.23
156.0655 C7H10NO3+ 1 156.0655 0.1
166.0862 C9H12NO2+ 1 166.0863 -0.48
167.0731 C12H9N+ 1 167.073 0.89
168.0572 C12H8O+ 1 168.057 1.21
168.0808 C12H10N+ 1 168.0808 -0.1
171.1039 C12H13N+ 1 171.1043 -1.81
174.0549 C10H8NO2+ 1 174.055 -0.04
176.0341 C9H6NO3+ 1 176.0342 -0.56
178.0496 C9H8NO3+ 1 178.0499 -1.45
180.0809 C13H10N+ 1 180.0808 0.82
181.0885 C13H11N+ 1 181.0886 -0.68
182.0596 C12H8NO+ 1 182.06 -2.62
182.0728 C13H10O+ 1 182.0726 0.8
182.0966 C13H12N+ 1 182.0964 1.02
183.068 C12H9NO+ 1 183.0679 0.58
183.1045 C13H13N+ 1 183.1043 1.12
184.0523 C12H8O2+ 1 184.0519 2.2
184.0756 C12H10NO+ 1 184.0757 -0.65
185.1197 C13H15N+ 1 185.1199 -0.84
186.055 C11H8NO2+ 1 186.055 0.02
194.0965 C14H12N+ 1 194.0964 0.39
195.0678 C13H9NO+ 1 195.0679 -0.41
196.0522 C13H8O2+ 1 196.0519 1.82
196.0759 C13H10NO+ 1 196.0757 0.86
196.112 C14H14N+ 1 196.1121 -0.43
197.0474 C12H7NO2+ 1 197.0471 1.15
197.0835 C13H11NO+ 1 197.0835 -0.05
197.1201 C14H15N+ 1 197.1199 0.91
198.0677 C13H10O2+ 1 198.0675 0.62
198.0914 C13H12NO+ 1 198.0913 0.12
200.0343 C11H6NO3+ 1 200.0342 0.56
200.0706 C12H10NO2+ 1 200.0706 -0.25
207.0678 C14H9NO+ 1 207.0679 -0.21
208.0755 C14H10NO+ 1 208.0757 -0.85
209.0836 C14H11NO+ 1 209.0835 0.42
210.077 C10H12NO4+ 1 210.0761 4.5
210.0914 C14H12NO+ 1 210.0913 0.08
211.0874 C13H11N2O+ 1 211.0866 3.81
211.0991 C14H13NO+ 1 211.0992 -0.18
212.0704 C13H10NO2+ 1 212.0706 -0.84
212.0944 C13H12N2O+ 1 212.0944 -0.07
213.0786 C13H11NO2+ 1 213.0784 0.98
214.0497 C12H8NO3+ 1 214.0499 -0.81
214.0866 C13H12NO2+ 1 214.0863 1.71
215.0814 C12H11N2O2+ 1 215.0815 -0.38
215.0943 C13H13NO2+ 1 215.0941 0.88
216.0661 C12H10NO3+ 1 216.0655 2.56
217.0607 C11H9N2O3+ 1 217.0608 -0.43
221.071 C14H9N2O+ 1 221.0709 0.07
222.0553 C14H8NO2+ 1 222.055 1.63
223.0639 C14H9NO2+ 1 223.0628 5
223.0869 C14H11N2O+ 1 223.0866 1.28
224.0705 C14H10NO2+ 1 224.0706 -0.58
224.1072 C15H14NO+ 1 224.107 1.15
225.066 C13H9N2O2+ 1 225.0659 0.47
225.0784 C14H11NO2+ 1 225.0784 -0.15
226.0863 C14H12NO2+ 1 226.0863 0.01
227.0815 C13H11N2O2+ 1 227.0815 0.05
227.0938 C14H13NO2+ 1 227.0941 -1.31
228.0648 C13H10NO3+ 1 228.0655 -3.32
228.0891 C13H12N2O2+ 1 228.0893 -1
228.1007 C12H12N4O+ 1 228.1006 0.39
229.0976 C13H13N2O2+ 1 229.0972 1.96
229.1095 C14H15NO2+ 1 229.1097 -1.18
232.0607 C12H10NO4+ 1 232.0604 1.01
235.0624 C15H9NO2+ 1 235.0628 -1.47
236.0705 C15H10NO2+ 1 236.0706 -0.47
237.0783 C15H11NO2+ 1 237.0784 -0.7
238.05 C14H8NO3+ 1 238.0499 0.58
238.0736 C14H10N2O2+ 1 238.0737 -0.34
238.1079 C12H16NO4+ 1 238.1074 2.1
239.0816 C14H11N2O2+ 1 239.0815 0.57
240.0658 C14H10NO3+ 1 240.0655 1
240.0896 C14H12N2O2+ 1 240.0893 1.17
240.1009 C15H14NO2+ 1 240.1019 -4.05
241.0608 C13H9N2O3+ 1 241.0608 0.21
241.0734 C14H11NO3+ 1 241.0733 0.39
242.0446 C13H8NO4+ 1 242.0448 -0.69
242.0687 C13H10N2O3+ 1 242.0686 0.36
242.0811 C14H12NO3+ 1 242.0812 -0.22
243.0892 C14H13NO3+ 1 243.089 0.81
246.0764 C13H12NO4+ 1 246.0761 1.09
253.0732 C15H11NO3+ 1 253.0733 -0.51
254.0812 C15H12NO3+ 1 254.0812 -0.01
255.0764 C14H11N2O3+ 1 255.0764 -0.03
255.0892 C15H13NO3+ 1 255.089 0.79
256.0846 C14H12N2O3+ 1 256.0842 1.42
256.0968 C15H14NO3+ 1 256.0968 -0.02
257.069 C14H11NO4+ 1 257.0683 3.06
257.0922 C14H13N2O3+ 1 257.0921 0.43
257.1051 C15H15NO3+ 1 257.1046 1.84
259.0721 C13H11N2O4+ 1 259.0713 2.85
265.061 C15H9N2O3+ 1 265.0608 0.69
266.0687 C15H10N2O3+ 1 266.0686 0.53
267.0759 C15H11N2O3+ 1 267.0764 -1.79
267.0891 C16H13NO3+ 1 267.089 0.37
268.0969 C16H14NO3+ 1 268.0968 0.33
269.0687 C15H11NO4+ 1 269.0683 1.57
269.1046 C16H15NO3+ 1 269.1046 -0.05
270.0765 C15H12NO4+ 1 270.0761 1.65
270.0998 C15H14N2O3+ 1 270.0999 -0.52
271.0716 C14H11N2O4+ 1 271.0713 0.83
272.0553 C14H10NO5+ 1 272.0553 -0.31
273.0868 C14H13N2O4+ 1 273.087 -0.7
281.0917 C16H13N2O3+ 1 281.0921 -1.22
281.1053 C17H15NO3+ 1 281.1046 2.36
282.1126 C17H16NO3+ 1 282.1125 0.58
283.0714 C15H11N2O4+ 1 283.0713 0.26
283.1199 C17H17NO3+ 1 283.1203 -1.29
284.0789 C15H12N2O4+ 1 284.0792 -0.96
284.0923 C16H14NO4+ 1 284.0917 1.83
285.0634 C15H11NO5+ 1 285.0632 0.96
285.1234 C16H17N2O3+ 1 285.1234 0.27
287.0789 C15H13NO5+ 1 287.0788 0.35
287.1028 C15H15N2O4+ 1 287.1026 0.65
290.0656 C14H12NO6+ 1 290.0659 -1.1
297.0876 C16H13N2O4+ 1 297.087 2.02
298.0949 C16H14N2O4+ 1 298.0948 0.24
299.0794 C16H13NO5+ 1 299.0788 1.86
301.0815 C15H13N2O5+ 1 301.0819 -1.46
301.0941 C16H15NO5+ 1 301.0945 -1.37
312.1104 C17H16N2O4+ 1 312.1105 -0.06
315.0976 C16H15N2O5+ 1 315.0975 0.16
318.0966 C16H16NO6+ 1 318.0972 -2.03
329.1133 C17H17N2O5+ 1 329.1132 0.25
333.1093 C16H17N2O6+ 1 333.1081 3.62
361.1395 C18H21N2O6+ 1 361.1394 0.38
PK$NUM_PEAK: 153
PK$PEAK: m/z int. rel.int.
67.018 928390.2 25
84.0444 295298.1 8
85.0284 170230.9 4
99.0441 550600.1 15
106.065 47339.9 1
110.0234 67042.7 1
113.0596 83547.9 2
115.0541 67414.9 1
118.0413 61933.6 1
126.0549 178144.2 4
128.0496 41539 1
128.062 91202.5 2
134.06 240466.7 6
139.0539 72539.6 2
140.0618 164482.3 4
140.0705 632420.4 17
141.07 81188.9 2
142.0499 154200.9 4
142.0775 79239 2
150.0187 148944.3 4
152.0341 56253.7 1
152.0705 49917 1
153.0695 50045 1
154.041 78490 2
154.0861 158512.9 4
156.0572 54779.5 1
156.0655 62909.9 1
166.0862 986056.6 27
167.0731 174834.3 4
168.0572 539309.5 15
168.0808 946517 26
171.1039 153856 4
174.0549 84856.7 2
176.0341 325299.5 9
178.0496 49149.9 1
180.0809 485547.6 13
181.0885 603943.4 16
182.0596 46532 1
182.0728 37718.8 1
182.0966 614159.4 17
183.068 47490 1
183.1045 607471.9 16
184.0523 43603.3 1
184.0756 70848.8 1
185.1197 54974 1
186.055 1046551.9 29
194.0965 92100.9 2
195.0678 157935.9 4
196.0522 61042.6 1
196.0759 260637.1 7
196.112 60669.6 1
197.0474 48420.2 1
197.0835 218955.7 6
197.1201 158565.8 4
198.0677 39093.9 1
198.0914 238368.2 6
200.0343 648080.6 18
200.0706 62553.1 1
207.0678 84315.4 2
208.0755 660841.4 18
209.0836 2409693.8 67
210.077 144906.3 4
210.0914 2164744.2 60
211.0874 58669.9 1
211.0991 1058693.8 29
212.0704 299185.2 8
212.0944 187122.8 5
213.0786 51364.2 1
214.0497 347611.8 9
214.0866 91004.1 2
215.0814 50961.5 1
215.0943 93218 2
216.0661 48432.9 1
217.0607 183389.1 5
221.071 47816 1
222.0553 51015.6 1
223.0639 37932 1
223.0869 175415.8 4
224.0705 80254 2
224.1072 51854.3 1
225.066 182017.1 5
225.0784 381969.9 10
226.0863 3119178 87
227.0815 1115129 31
227.0938 248852.8 6
228.0648 55951.1 1
228.0891 246996.8 6
228.1007 42197.1 1
229.0976 181983.2 5
229.1095 62919.4 1
232.0607 200988.8 5
235.0624 57586.7 1
236.0705 433401.8 12
237.0783 645867.8 18
238.05 51216.2 1
238.0736 427014.6 11
238.1079 56541.2 1
239.0816 546170.8 15
240.0658 305394.5 8
240.0896 835249.4 23
240.1009 87583.7 2
241.0608 536237.5 14
241.0734 569802.2 15
242.0446 91797.7 2
242.0687 167124.2 4
242.0811 349732.5 9
243.0892 388923.5 10
246.0764 46733.1 1
253.0732 923486.5 25
254.0812 2840743.8 79
255.0764 3231797.5 90
255.0892 1907061 53
256.0846 250128.8 6
256.0968 152390.6 4
257.069 67292.7 1
257.0922 1107536.9 30
257.1051 83194.5 2
259.0721 65195.2 1
265.061 72108.4 2
266.0687 168501 4
267.0759 57379.3 1
267.0891 876350.8 24
268.0969 1521239.8 42
269.0687 262233.7 7
269.1046 2820089 78
270.0765 134350.9 3
270.0998 64612.2 1
271.0716 59445.7 1
272.0553 187050.6 5
273.0868 295716.6 8
281.0917 65125.1 1
281.1053 68680.6 1
282.1126 91542.3 2
283.0714 4068534.8 113
283.1199 406605 11
284.0789 659504.2 18
284.0923 78703.4 2
285.0634 470700.3 13
285.1234 49327 1
287.0789 451260.8 12
287.1028 170278.5 4
290.0656 46843.2 1
297.0876 88302.6 2
298.0949 1407818.4 39
299.0794 446913.6 12
301.0815 3327518.2 92
301.0941 346758.9 9
312.1104 451160.1 12
315.0976 35791844 999
318.0966 62615.6 1
329.1133 27844576 777
333.1093 62752.4 1
361.1395 8097867 226
//
