MassBank Record: MSBNK-BAFG-CSL2311093098
ACCESSION: MSBNK-BAFG-CSL2311093098
RECORD_TITLE: Dipyridamole; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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: splash10-05gi-1910000000-ccc648be4e3bd148d567
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
56.0515 0.4 68
66.0336 0.5 86
67.033 1.1 189
69.0478 0.7 120
76.0211 0.4 68
77.0173 0.6 103
78.0351 1.3 223
79.0317 1.6 275
80.0269 0.9 155
80.0504 0.6 103
81.0484 0.7 120
82.0667 0.5 86
84.0805 0.6 103
91.0309 0.9 155
92.0232 1.1 189
92.036 0.5 86
92.0507 0.6 103
93.0335 1.1 189
93.0447 1.3 223
94.04 2.5 430
94.0652 0.4 68
95.0577 0.6 103
96.0579 0.5 86
103.0294 1.6 275
104.0239 0.8 137
104.0396 0.6 103
105.0303 0.5 86
105.0441 2.5 430
106.039 3.7 637
107.0329 0.7 120
107.0446 1 172
107.0626 0.7 120
108.0511 1.5 258
109.049 0.6 103
109.0564 0.4 68
116.0477 0.5 86
117.0446 2.1 361
118.0392 2.6 447
118.0542 0.5 86
119.0328 2.5 430
119.0466 0.8 137
120.0542 3.9 671
121.0481 1.8 310
122.0567 0.8 137
123.065 1 172
129.0442 0.7 120
130.038 1.8 310
130.0559 0.6 103
131.0351 1.5 258
131.0465 0.4 68
132.0418 1.5 258
132.055 2.2 378
133.0494 5.5 947
134.045 4.1 706
134.0685 1.1 189
135.0646 1.3 223
135.0741 0.4 68
136.0611 0.6 103
141.0435 0.5 86
142.0404 0.8 137
143.0404 0.9 155
144.0339 0.9 155
144.0558 2 344
145.0491 4.1 706
146.0451 3 516
146.0563 2.2 378
147.0651 2.8 482
147.0784 0.4 68
148.0607 1.9 327
148.0761 0.6 103
149.0697 0.8 137
150.0773 0.5 86
156.0553 1.1 189
157.0519 3.6 620
158.0487 2.7 465
158.0691 1 172
159.0491 2.7 465
159.0626 3.1 533
159.0801 0.8 137
160.0602 5.8 999
161.0552 1.8 310
161.0769 1.3 223
162.077 1.4 241
163.0742 1.3 223
169.0516 0.9 155
170.0457 1.5 258
170.0676 0.6 103
171.0645 2 344
172.0603 4.1 706
173.0678 3.2 551
174.0729 4.1 706
175.0734 2.3 396
176.0668 0.5 86
176.0845 0.4 68
183.0522 0.5 86
183.0662 1.1 189
184.0592 2.1 361
185.0575 1.7 292
185.0774 1.7 292
186.077 3.1 533
187.0715 3.7 637
188.0683 0.9 155
188.0875 1.1 189
189.0893 1.7 292
190.0927 0.8 137
195.0661 0.6 103
196.0594 0.9 155
197.0612 1 172
198.0762 1.5 258
199.0713 3.6 620
200.0651 0.9 155
200.0839 1.6 275
201.0846 2.1 361
202.0822 1.3 223
202.1046 0.5 86
203.1084 0.5 86
208.065 0.6 103
209.0633 0.5 86
210.0789 0.6 103
211.0714 1.5 258
211.0956 0.6 103
212.0916 0.6 103
213.0893 2.4 413
214.0841 2.2 378
214.1093 0.4 68
215.1042 1.3 223
216.0984 0.5 86
217.085 0.4 68
222.0782 0.5 86
225.0847 1.6 275
226.0811 1 172
226.1058 0.8 137
227.1 1.5 258
228.0993 1 172
229.1149 0.4 68
230.1109 0.6 103
237.0883 0.5 86
238.086 0.5 86
239.1011 0.7 120
240.1008 1.1 189
241.1185 0.7 120
242.1142 0.7 120
245.1484 0.4 68
252.1005 0.6 103
256.1235 0.5 86
267.1072 0.4 68
//