MassBank Record: MSBNK-BAFG-CSL2311093105
ACCESSION: MSBNK-BAFG-CSL2311093105
RECORD_TITLE: Dipyridamole; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-00p1-0197000000-5d52dee1e9016686e825
PK$NUM_PEAK: 314
PK$PEAK: m/z int. rel.int.
70.069 1 49
84.0821 2.1 104
87.058 0.4 19
88.0769 0.7 34
114.0538 2.2 109
116.0699 0.5 24
120.0531 0.5 24
122.0618 0.4 19
133.0504 0.8 39
134.0731 0.5 24
135.0651 0.6 29
146.0535 0.6 29
147.0642 1.1 54
148.0604 0.5 24
148.0819 0.4 19
149.0691 0.5 24
149.0832 0.8 39
150.0756 0.7 34
157.05 0.5 24
158.07 0.5 24
159.0506 0.6 29
159.0678 0.9 44
160.0615 1.6 79
161.0562 0.5 24
161.0788 0.7 34
162.0779 2.3 114
163.0693 0.5 24
164.0825 0.5 24
164.0958 0.8 39
172.0597 0.9 44
173.0643 1.2 59
173.0805 0.7 34
174.0762 2.2 109
175.0806 2 99
176.0677 0.5 24
176.0892 1.7 84
177.0749 0.5 24
177.0868 1.4 69
178.0949 0.6 29
183.0652 0.5 24
184.0625 0.5 24
185.0596 0.6 29
185.0829 0.5 24
186.0789 1.6 79
187.071 3.8 189
187.0931 0.5 24
188.0583 0.6 29
188.0778 0.8 39
188.0923 1.3 64
189.0896 2.8 139
189.1109 0.5 24
190.0889 4.7 234
190.1152 0.4 19
191.0906 2.6 129
192.0854 1 49
192.1068 0.5 24
193.0956 0.9 44
199.0751 1.3 64
200.0908 2.8 139
201.0873 4.3 214
201.1154 0.8 39
202.0857 5.6 279
203.0685 0.8 39
203.1021 5.1 254
204.0969 3.7 184
205.0912 1.6 79
205.1073 1.4 69
206.1032 1.5 74
207.1009 0.5 24
208.1052 1.1 54
209.114 0.6 29
211.0838 0.7 34
212.0912 1.7 84
213.0872 2.3 114
214.0881 2.9 144
214.1093 1.2 59
215.0707 0.9 44
215.1039 4.1 204
215.1301 0.6 29
216.1001 6.7 334
216.1227 1 49
217.099 3 149
217.1165 1.3 64
218.0736 0.6 29
218.1092 3.7 184
219.1055 4 199
220.0899 0.5 24
220.1201 1.4 69
221.1169 0.7 34
222.1135 1 49
224.0924 0.6 29
225.0847 1 49
226.0978 2.6 129
227.1035 2.7 134
228.1017 4.5 224
228.1262 0.8 39
229.1168 4.9 244
230.0824 0.5 24
230.1138 7.9 394
231.1092 5.2 259
231.1329 1.1 54
232.1183 2.6 129
233.1151 4.4 219
234.1092 5.2 259
235.1232 0.4 19
236.1256 0.6 29
237.1055 0.5 24
239.1019 1.5 74
240.0978 0.7 34
240.1186 1.2 59
241.1179 2.6 129
242.1133 4.3 214
242.1399 0.8 39
243.1114 1.9 94
243.1341 4.2 209
244.0945 0.5 24
244.1249 4.5 224
244.1491 0.5 24
245.1193 4.7 234
245.1474 1.4 69
246.1079 4.4 219
246.1343 1 49
246.1573 0.6 29
247.0913 0.9 44
247.1287 4.6 229
248.1254 4.4 219
249.1204 1.3 64
252.105 0.6 29
252.1238 0.6 29
253.1191 3.2 159
254.1154 1.1 54
255.1122 1 49
255.1341 3.3 164
256.1316 4.5 224
257.1186 1.6 79
257.1455 4.5 224
258.1113 1.7 84
258.1439 3.9 194
259.0923 0.6 29
259.131 3.1 154
259.1562 0.9 44
260.1239 4.8 239
261.1082 0.4 19
261.1224 0.8 39
261.1454 1.6 79
262.1417 1.8 89
263.136 3 149
267.1093 0.8 39
267.1336 0.8 39
268.1343 2.5 124
269.126 0.8 39
269.1444 1.8 89
270.1464 4.2 209
271.1329 3.9 194
271.1656 1 49
272.1276 1.9 94
272.1603 4.6 229
273.1198 0.8 39
273.1504 6.6 329
274.1443 4.4 219
275.1237 0.6 29
275.1406 1.2 59
275.1625 2.2 109
276.1591 0.8 39
277.1394 1.6 79
277.1748 0.9 44
278.1402 1.3 64
281.1507 1.4 69
282.1454 1.4 69
283.1339 0.7 34
283.1646 1 49
284.1297 1 49
284.162 6.5 324
285.1119 0.5 24
285.1558 5.4 269
286.1421 3.1 154
286.1736 3.2 159
287.1402 1.5 74
287.1657 3.2 159
288.1211 0.4 19
288.1603 4.9 244
288.1868 0.7 34
289.1518 3 149
289.1735 1.8 89
290.1421 0.7 34
290.1761 0.9 44
291.155 1.6 79
292.1565 1.1 54
293.1477 0.9 44
294.1459 0.6 29
295.1456 0.6 29
295.167 0.8 39
296.1611 1.3 64
297.1511 2.2 109
298.1472 1.6 79
298.1779 3.1 154
299.1688 5.3 264
300.1557 4 199
300.1894 0.5 24
301.1527 1.8 89
301.1781 3 149
301.2248 0.4 19
302.1395 0.9 44
302.1725 13.4 669
303.157 1 49
303.1797 2.8 139
304.1475 0.5 24
304.1872 3 149
305.1462 1.1 54
305.1776 0.5 24
308.1613 0.4 19
309.1838 0.4 19
310.1782 1.2 59
311.1717 2.4 119
312.1553 1.1 54
312.1872 1.3 64
313.1529 2.2 109
313.181 1.9 94
313.2162 0.4 19
314.1734 5.9 294
315.1682 2.9 144
316.1885 12.1 604
317.1535 1.2 59
317.182 5.8 289
318.177 1.9 94
318.2068 1.2 59
319.1643 0.8 39
319.1875 0.4 19
320.1594 0.8 39
322.1788 0.5 24
323.1829 0.8 39
325.1897 2 99
326.1727 2.2 109
326.2018 0.7 34
327.1682 1.2 59
327.2006 0.5 24
327.216 0.6 29
328.1895 8.6 429
328.2332 0.7 34
329.1828 6.9 344
330.1692 1.2 59
330.2026 3.2 159
331.1622 0.9 44
331.2001 5.1 254
332.1841 1.6 79
334.1988 1.2 59
337.1884 1.6 79
338.1693 0.8 39
338.2082 0.7 34
339.2034 2 99
340.1917 1.1 54
341.1829 3.3 164
341.2151 0.9 44
342.2017 2.5 124
343.1992 4.8 239
344.1858 0.7 34
344.2108 1.6 79
345.1752 0.5 24
345.216 0.9 44
346.1995 9.6 479
347.1923 0.7 34
348.1782 0.5 24
348.2155 3.3 164
353.2205 0.9 44
354.2005 1.9 94
355.1997 4.8 239
355.2302 2 99
356.2168 3.3 164
357.2143 3.8 189
358.198 1.7 84
359.1881 0.9 44
360.2186 1.9 94
361.2112 2.9 144
367.2015 0.8 39
367.2375 1.6 79
368.2257 1.4 69
369.2156 3.2 159
369.2459 0.8 39
370.2318 0.8 39
371.1925 0.7 34
371.2304 1.6 79
372.2091 1.1 54
373.2099 3.9 194
374.2324 1.2 59
375.2247 1 49
378.2226 0.7 34
381.2206 0.6 29
381.2506 0.7 34
382.2355 0.8 39
383.2298 3 149
384.2436 0.5 24
385.2463 20 999
386.23 0.9 44
387.2228 3 149
397.243 1.6 79
398.2287 0.6 29
399.2253 2.5 124
399.2628 10.2 509
401.2435 1.8 89
402.2196 0.8 39
404.2333 1 49
411.2608 3 149
412.2418 0.6 29
413.2499 1 49
415.258 1.9 94
417.2364 0.9 44
419.2456 0.8 39
427.2622 0.7 34
429.2725 12.5 624
431.2469 1.9 94
431.2945 0.6 29
441.2741 1 49
443.2914 0.4 19
459.2846 0.8 39
//
