MassBank Record: MSBNK-BAFG-CSL2311093100
ACCESSION: MSBNK-BAFG-CSL2311093100
RECORD_TITLE: Dipyridamole; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-0gc9-0293000000-b30470ca2ca1227053ea
PK$NUM_PEAK: 286
PK$PEAK: m/z int. rel.int.
69.0717 0.7 72
70.0675 1.7 176
84.0809 2.8 291
86.0969 1.3 135
87.0567 0.6 62
88.0756 0.7 72
96.0541 0.4 41
106.0383 0.4 41
108.054 0.4 41
114.053 1.2 124
116.0687 0.7 72
118.0397 0.6 62
120.0566 0.8 83
121.0487 0.7 72
132.0566 0.4 41
133.0489 1.4 145
134.0434 0.6 62
134.0581 0.8 83
135.0644 0.9 93
145.05 1.5 156
146.0464 1.2 124
147.0643 1.9 197
148.0597 1.1 114
149.0676 0.6 62
150.0756 0.8 83
157.0495 0.7 72
159.0666 1 104
160.0604 2.8 291
160.0837 0.6 62
161.0569 3.8 395
161.0795 0.5 52
162.0742 3 312
163.0811 0.6 62
164.0779 0.6 62
165.0811 0.6 62
170.0457 0.6 62
170.0727 0.7 72
171.0626 0.6 62
172.0618 1.9 197
173.0653 2.8 291
174.0758 3.8 395
175.0709 3.4 353
175.098 0.7 72
176.0833 3.9 405
177.0808 4.1 426
178.0884 1 104
183.0665 0.6 62
184.0663 1 104
185.0613 1 104
185.0788 0.8 83
186.0763 2.8 291
187.0721 6.9 718
187.0937 1.5 156
188.0492 0.4 41
188.0884 4.3 447
189.0861 6.8 707
190.0876 6.1 634
191.0906 2.5 260
192.088 2.1 218
198.0753 1.2 124
198.0919 0.6 62
199.0779 3 312
200.0607 0.7 72
200.0887 4.1 426
201.0879 4.1 426
201.1137 0.5 52
202.0831 7.3 759
202.1059 1.4 145
203.0665 1.1 114
203.087 1.1 114
203.102 3 312
203.1231 0.6 62
204.0975 5.1 530
205.0996 3.6 374
206.1028 1.7 176
207.0919 0.4 41
207.1087 0.7 72
208.109 0.5 52
209.0802 0.4 41
210.0724 1 104
211.0703 0.7 72
211.085 0.7 72
212.0896 1.3 135
213.0844 2.8 291
213.1104 1.3 135
214.0824 4.2 437
214.1034 0.9 93
215.0655 0.4 41
215.1006 5.9 613
216.0969 9.6 999
217.0946 4.9 509
218.0697 0.6 62
218.1078 2.8 291
219.1061 3.4 353
220.0965 0.6 62
220.1155 1.2 124
221.1118 0.8 83
224.0912 1 104
225.0881 1.5 156
226.0889 2.3 239
226.114 0.5 52
227.1042 2.7 280
228.0985 6.4 666
228.1236 1.3 135
229.0858 1.2 124
229.1165 4.4 457
230.1135 7 728
231.1062 6.3 655
231.1298 1.6 166
232.0925 0.6 62
232.123 1.3 135
233.1124 3.9 405
234.1117 3 312
237.0872 0.5 52
238.1054 0.9 93
239.1027 2.8 291
240.0994 3.6 374
240.1211 1.1 114
241.0972 0.7 72
241.1187 4.4 457
242.1155 5.7 593
242.1433 0.4 41
243.1112 4.4 457
243.1336 2 208
244.0951 1.3 135
244.1233 3.5 364
245.1167 4.5 468
245.1504 1.2 124
246.1101 4.3 447
246.1351 0.6 62
247.1285 3.4 353
248.1215 3.4 353
249.1201 1.8 187
251.1001 0.5 52
252.1132 1.6 166
253.1202 2.1 218
254.1135 2.8 291
255.1091 2.7 280
255.1315 3.3 343
256.1288 4.1 426
257.1002 0.5 52
257.1206 2.5 260
257.1495 2.7 280
258.1073 1.4 145
258.1424 2.8 291
259.13 3.5 364
259.1669 0.9 93
260.1257 2.7 280
260.1532 1.8 187
261.1203 2 208
261.1428 1 104
262.1371 0.8 83
263.1321 1.3 135
263.1522 0.6 62
265.1198 0.5 52
266.1167 0.5 52
266.1333 0.7 72
267.1024 0.4 41
267.1319 1.1 114
268.1255 1.5 156
269.1257 2.2 228
269.1525 0.5 52
270.1435 4.3 447
271.1341 3.7 385
271.1614 0.9 93
272.1251 3.1 322
272.1574 2.6 270
273.1192 0.8 83
273.1447 4.7 489
274.1394 2 208
274.1798 0.5 52
275.1312 1 104
275.1605 1.9 197
276.1221 0.7 72
276.1528 0.6 62
277.1408 0.6 62
277.1754 0.9 93
279.1316 1.2 124
280.1326 0.7 72
281.149 1.1 114
282.1408 1.9 197
283.1342 1 104
284.1273 0.5 52
284.1613 5.1 530
285.1224 0.5 52
285.1518 3.1 322
286.1422 1.8 187
286.1739 1.9 197
287.1391 2.5 260
287.1645 1.4 145
288.1268 0.5 52
288.1531 2 208
288.1856 0.7 72
289.1564 0.5 52
289.1743 0.9 93
289.1944 0.5 52
290.1403 0.7 72
291.1466 0.5 52
292.1412 0.5 52
293.1405 0.5 52
294.1385 0.6 62
295.1392 0.6 62
296.1597 2.9 301
297.1541 1.5 156
298.145 1.3 135
298.1766 2.2 228
299.1328 1 104
299.1663 3.5 364
300.1569 2.9 301
301.154 1.7 176
301.1789 1.9 197
302.1349 0.8 83
302.1713 6.4 666
303.166 1.3 135
304.1481 0.5 52
304.1858 1.8 187
305.1706 0.5 52
308.161 0.7 72
309.1693 0.8 83
310.1738 1.2 124
311.1353 0.4 41
311.1697 2.4 249
312.1603 1.2 124
312.1914 0.5 52
313.1534 0.9 93
313.1792 2 208
314.1684 3.9 405
315.1657 1.6 166
316.1494 0.7 72
316.1845 4.7 489
317.1807 3 312
318.2079 0.5 52
319.1839 1 104
322.1778 0.7 72
323.1721 1.2 124
324.1881 0.6 62
325.1849 2.1 218
326.1708 1.3 135
327.1709 1.4 145
327.2058 0.4 41
328.1865 3.7 385
329.1776 4.1 426
330.1583 0.9 93
330.2026 1.9 197
331.2 2.3 239
332.1772 0.7 72
334.1869 0.6 62
337.1907 0.9 93
339.1964 1.9 197
340.1864 1 104
341.1818 2.1 218
342.1966 1 104
343.1977 2.4 249
344.1866 0.6 62
345.1845 0.8 83
346.1992 2.4 249
348.215 0.4 41
353.1744 0.5 52
353.2139 0.4 41
354.1997 1.2 124
355.1954 3.3 343
355.2221 1 104
357.2105 1.3 135
358.1977 0.9 93
359.19 0.6 62
360.2148 1.3 135
367.2045 0.6 62
367.2288 0.5 52
369.2136 2.1 218
372.2234 0.7 72
373.2076 1.7 176
374.2287 0.7 72
383.2271 2.7 280
385.2196 0.5 52
385.2427 4.2 437
386.2281 0.4 41
387.2221 1 104
397.2479 0.7 72
399.2255 1 104
399.2573 2.1 218
401.2474 0.8 83
404.2338 0.7 72
411.2572 0.8 83
413.2445 0.7 72
427.2548 0.8 83
429.2725 2 208
//
