MassBank Record: MSBNK-BAFG-CSL2311093097
ACCESSION: MSBNK-BAFG-CSL2311093097
RECORD_TITLE: Dipyridamole; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-0ir0-0890000000-afa77efd0ba216baf148
PK$NUM_PEAK: 213
PK$PEAK: m/z int. rel.int.
56.0544 0.7 78
68.0502 0.6 67
69.0457 0.7 78
70.0683 1.1 123
78.035 0.4 44
79.0317 0.7 78
81.0453 0.9 101
82.0689 0.7 78
84.0813 1.8 202
86.0988 0.5 56
93.045 0.8 89
94.0402 1.1 123
94.0677 0.5 56
103.0342 0.4 44
104.0474 0.5 56
105.0443 0.9 101
106.0395 1.9 213
107.0459 0.5 56
107.0589 0.5 56
108.0567 1.3 145
116.0496 0.5 56
118.0397 1.7 190
118.075 0.4 44
119.0332 1.5 168
120.0551 1.9 213
121.0494 1.8 202
123.0665 0.5 56
130.0417 0.7 78
131.0382 0.6 67
132.0546 2.6 291
133.0502 3.5 392
134.0466 3.1 347
134.0649 0.9 101
135.0639 2.4 269
135.0899 0.5 56
136.0602 0.7 78
143.035 0.6 67
143.0585 0.5 56
144.0405 0.7 78
144.0549 0.9 101
145.049 4 448
146.0466 1.2 134
146.063 1.5 168
147.0519 0.6 67
147.0657 2.5 280
148.0608 3.4 381
149.0733 1.5 168
150.078 0.6 67
156.0543 0.6 67
157.0498 1.6 179
158.0587 0.8 89
159.0506 1.4 157
159.0665 2.8 314
160.061 8.7 976
160.0884 0.8 89
161.0584 5.1 572
161.0815 1.8 202
162.0624 1.2 134
162.0765 2.5 280
163.0731 1.6 179
164.0823 0.6 67
168.0563 0.7 78
169.0475 0.5 56
170.0467 0.7 78
170.0699 1 112
171.0645 1.7 190
172.0615 4.2 471
172.087 0.8 89
173.0663 6.8 763
174.0434 0.4 44
174.0767 5.9 662
174.0978 0.7 78
175.0716 5.1 572
176.0762 3.4 381
177.0771 1.5 168
177.0924 1.1 123
182.049 0.6 67
182.0704 0.6 67
183.0649 1.1 123
184.0609 1.9 213
185.0581 3.2 359
185.0805 1.7 190
186.0776 4.1 460
187.0722 8.9 999
188.0735 2.7 303
188.0922 2.1 235
189.0494 0.4 44
189.0873 4.9 550
190.0874 3 336
192.0932 1.1 123
196.0622 0.8 89
197.0738 0.6 67
198.0751 2.8 314
199.0731 3.6 404
199.0958 0.7 78
200.0889 4.5 505
201.0877 6.6 740
201.1101 1 112
202.083 7.9 886
203.0687 0.8 89
203.0991 2.4 269
203.1229 0.6 67
204.0754 0.7 78
204.0986 3.8 426
205.1066 0.9 101
206.1099 0.5 56
210.0754 1.3 145
211.0728 2.4 269
212.0881 4 448
213.0871 6.6 740
213.1103 0.5 56
214.0851 4.8 538
214.1058 2.1 235
215.0702 0.4 44
215.1024 4.5 505
216.0996 4.8 538
216.1262 1 112
217.0916 2.2 246
217.1102 0.9 101
217.1211 0.6 67
218.11 0.8 89
218.1276 0.6 67
219.1002 0.9 101
224.0909 0.8 89
225.0881 3.3 370
226.0891 2.8 314
226.1128 0.4 44
227.1025 4.4 493
227.1191 0.5 56
228.1012 5 561
229.09 1.3 145
229.1145 4.2 471
230.0773 0.5 56
230.1119 2.1 235
230.142 1.2 134
231.107 1.7 190
231.1341 0.5 56
232.1191 1.4 157
233.1107 0.8 89
234.1073 0.5 56
236.0935 0.7 78
237.0878 0.6 67
238.082 0.5 56
238.1029 0.5 56
239.1029 3.1 347
240.0976 3 336
240.1206 0.6 67
241.0992 1.2 134
241.1202 3.4 381
242.1151 4 448
243.111 3.5 392
243.1361 1.1 123
244.1261 2 224
245.1156 1.1 123
245.148 1 112
246.1129 0.9 101
247.1271 1.3 145
248.129 0.9 101
251.0998 0.6 67
252.0995 1.4 157
253.1183 2.3 258
254.1146 2.3 258
254.1306 0.4 44
255.1082 1.2 134
255.1337 1.5 168
256.1295 2.1 235
257.1173 0.9 101
257.1493 1.6 179
258.1136 0.8 89
258.1464 0.5 56
259.131 0.8 89
259.1654 0.5 56
260.1253 0.7 78
263.1042 0.4 44
265.1135 0.5 56
266.1188 0.6 67
267.1076 0.4 44
267.1216 0.8 89
268.1317 1.8 202
269.1313 1.5 168
270.1433 1.9 213
271.133 0.7 78
272.1237 1.6 179
272.1647 0.5 56
273.1434 0.4 44
274.146 0.7 78
275.1346 0.6 67
279.1242 0.5 56
280.1272 0.7 78
281.123 0.6 67
282.1487 1 112
284.1603 0.6 67
285.1453 0.6 67
286.1431 1.3 145
287.1324 0.5 56
288.1595 0.5 56
289.1795 0.5 56
293.1539 0.9 101
294.1484 0.4 44
296.162 0.7 78
297.166 0.6 67
299.167 0.6 67
300.1583 0.5 56
309.1578 0.8 89
311.1729 0.7 78
313.182 0.5 56
314.1686 0.5 56
316.1957 0.4 44
322.1814 0.5 56
326.1676 0.5 56
329.1841 0.4 44
341.186 0.5 56
353.1885 0.8 89
//