MassBank Record: MSBNK-BAFG-CSL2311093096
ACCESSION: MSBNK-BAFG-CSL2311093096
RECORD_TITLE: Dipyridamole; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Dipyridamole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C24H40N8O4
CH$EXACT_MASS: 504.3173
CH$SMILES: OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO
CH$IUPAC: InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2
CH$LINK: CAS
58-32-2
CH$LINK: INCHIKEY
IZEKFCXSFNUWAM-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.666 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 505.3245
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0uy0-0491000000-2d5a0575356df65ada37
PK$NUM_PEAK: 243
PK$PEAK: m/z int. rel.int.
69.0757 0.8 87
70.0678 1 109
82.0679 0.5 54
84.082 2.1 230
86.1015 0.7 76
87.0588 0.5 54
94.0422 0.5 54
96.0571 0.6 65
105.0463 0.6 65
106.0402 1 109
108.0549 0.8 87
114.054 0.8 87
116.0479 0.5 54
118.0535 0.5 54
119.035 0.7 76
120.0537 0.9 98
121.0515 1.1 120
122.0712 0.6 65
123.0675 0.4 43
130.0397 0.9 98
131.0428 0.5 54
131.0566 0.4 43
132.0538 0.9 98
133.0505 2.3 252
134.0504 1.7 186
134.0726 0.5 54
135.0526 0.7 76
135.067 1.3 142
135.087 0.8 87
144.0553 1 109
145.0504 1.4 153
146.0548 2.5 274
147.0647 1 109
148.0611 2.4 263
149.0707 0.8 87
157.0503 0.9 98
158.0466 0.8 87
158.0629 1.1 120
159.0675 2.6 285
160.0618 4.5 494
160.0865 0.6 65
161.0584 3.6 395
162.0759 3.1 340
163.0692 0.8 87
163.0927 0.6 65
165.0862 0.5 54
170.0477 0.5 54
170.0704 0.7 76
171.0654 1.4 153
172.0623 2.4 263
173.0585 1.1 120
173.0759 2.8 307
174.0761 4.2 461
175.0728 5.3 581
175.0959 1.8 197
176.0774 1.5 164
177.0881 1.6 175
178.0796 1.2 131
183.0672 0.6 65
184.0618 1.5 164
184.0867 0.4 43
185.0581 1.3 142
185.0777 1.4 153
186.0784 3.9 428
187.0735 8.1 889
188.075 1.7 186
188.0915 3.5 384
189.0885 6 658
190.071 0.5 54
190.0907 3.9 428
191.0923 2 219
192.0929 0.9 98
197.0613 0.7 76
198.0779 1.4 153
199.0726 2.9 318
199.0957 0.5 54
200.0846 6.3 691
201.0878 7.6 834
202.0855 9.1 999
202.1156 0.5 54
203.1018 2.9 318
204.0971 5.3 581
205.0985 2.2 241
206.1067 1.1 120
208.0634 0.4 43
210.0786 1.1 120
211.0684 0.5 54
211.0868 1.5 164
212.0907 3.2 351
213.0904 4.6 504
213.1167 0.6 65
214.0873 3.6 395
214.107 1.5 164
215.1022 6.7 735
216.0992 7.4 812
216.1234 1.4 153
217.0927 3.6 395
217.119 1 109
218.1103 2.2 241
218.1341 0.5 54
219.1049 1.6 175
219.1237 0.9 98
220.126 0.5 54
221.1148 0.9 98
224.0757 0.6 65
224.0931 1.2 131
225.0887 2.2 241
226.0804 0.8 87
226.1008 2.4 263
227.0704 0.5 54
227.1042 5.2 570
228.1004 5.7 625
228.1272 1.4 153
229.0975 2.4 263
229.1161 2.6 285
230.1143 6 658
230.1345 0.8 87
231.1065 4.5 494
232.1257 1.3 142
233.1157 2 219
234.1113 0.9 98
236.1074 0.5 54
237.088 0.5 54
238.0901 0.7 76
238.1112 0.5 54
239.1074 2.1 230
240.1014 2.1 230
241.0978 1 109
241.1198 3.3 362
242.116 5.9 647
243.1126 3.2 351
243.1337 2.5 274
244.1039 0.7 76
244.131 2.2 241
245.1202 2.6 285
245.1496 0.8 87
246.1106 1.6 175
246.1387 0.4 43
247.1284 1.5 164
248.1236 1.5 164
248.1419 0.4 43
249.1254 0.5 54
250.1204 0.4 43
251.1062 0.5 54
252.1092 0.5 54
252.1194 0.5 54
253.0961 0.4 43
253.1208 1.4 153
254.1157 2.4 263
255.1118 2.1 230
255.1336 2.3 252
256.131 3 329
256.154 0.5 54
257.1152 1.1 120
257.1283 0.7 76
257.1496 1.5 164
258.114 0.8 87
258.1451 2.1 230
259.1327 1.9 208
259.1654 0.7 76
260.1231 0.9 98
260.1495 0.7 76
261.1194 0.7 76
261.1451 0.9 98
262.1449 0.5 54
263.1348 0.6 65
265.1191 0.5 54
266.113 0.9 98
267.1141 0.8 87
267.1356 1.1 120
268.1325 1.7 186
269.1273 1.3 142
269.1505 0.7 76
270.1118 0.5 54
270.1461 2.3 252
271.1396 2.4 263
272.1301 1.7 186
272.1618 1.4 153
273.1427 1.4 153
273.1592 0.5 54
274.1446 1.2 131
275.1369 0.6 65
275.1606 1 109
279.1351 0.4 43
280.1347 1.4 153
281.1491 0.5 54
282.1419 0.7 76
282.1654 0.7 76
283.1357 0.7 76
284.128 0.9 98
284.161 2.9 318
285.1282 0.4 43
285.1598 1.3 142
286.1469 0.6 65
286.1791 0.6 65
287.1424 1.1 120
288.1587 1.2 131
289.1465 0.7 76
289.1743 0.5 54
295.1347 0.4 43
296.1648 1.4 153
297.1474 0.8 87
297.1736 0.5 54
298.1414 0.9 98
298.1786 1 109
299.1329 0.6 65
299.1663 1.9 208
300.153 0.6 65
300.1678 0.4 43
300.1863 0.4 43
301.1827 1.3 142
302.1746 2.5 274
303.186 0.6 65
309.153 0.4 43
310.1783 0.5 54
311.1663 1.5 164
313.1513 0.7 76
314.1753 1.5 164
315.1763 0.9 98
316.189 1.3 142
323.1717 1.2 131
324.1977 0.7 76
325.1899 1.3 142
326.1724 1.1 120
327.1742 1.2 131
327.2113 0.6 65
328.1908 1.6 175
329.1823 1.7 186
330.2046 0.6 65
331.1973 0.6 65
337.186 0.9 98
339.1961 0.5 54
341.184 1.1 120
342.2033 0.4 43
343.2029 1.1 120
353.2185 0.6 65
355.2033 1.3 142
357.2219 1.2 131
369.2151 0.5 54
373.2059 0.5 54
385.2116 0.5 54
385.2477 0.4 43
399.2552 0.8 87
//
