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
//