ACCESSION: MSBNK-BAFG-CSL2311093106
RECORD_TITLE: Dipyridamole; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0is1-0930000000-9b6dc6f9689ef70cfea8
PK$NUM_PEAK: 161
PK$PEAK: m/z int. rel.int.
  56.0544 0.4 58
  67.031 0.6 88
  67.0569 0.5 73
  68.0511 0.8 117
  69.0464 0.6 88
  70.0672 0.5 73
  77.0154 0.4 58
  78.0352 0.5 73
  79.0302 0.8 117
  80.0251 0.5 73
  80.0507 0.5 73
  81.0454 1 146
  82.0686 0.5 73
  84.082 1.3 190
  91.0298 0.5 73
  92.0263 1.1 161
  92.0362 0.4 58
  92.051 0.6 88
  93.0332 0.4 58
  93.0457 1.3 190
  94.0406 1.9 279
  94.053 0.4 58
  94.0706 0.5 73
  95.0599 0.5 73
  96.0542 0.7 102
  103.0297 0.8 117
  104.0261 0.8 117
  104.0475 0.5 73
  105.0446 1.5 220
  106.0395 3.7 543
  107.0344 0.6 88
  107.0476 0.4 58
  108.0554 1.2 176
  109.0503 0.8 117
  117.0443 1.2 176
  118.0395 3.4 499
  119.0329 3.7 543
  119.0633 0.5 73
  120.0519 2.6 381
  121.0503 2.5 367
  121.0719 0.5 73
  122.0562 0.4 58
  129.0448 0.6 88
  130.0395 1.4 205
  131.0328 0.9 132
  131.0589 1 146
  132.0295 0.6 88
  132.0523 3.9 572
  133.0502 6.1 896
  134.0461 2.5 367
  134.0584 2.4 352
  135.0648 2.9 426
  136.061 0.7 102
  141.0437 0.5 73
  142.0388 0.7 102
  143.035 1.1 161
  143.0596 0.4 58
  144.0403 1.2 176
  144.0555 1.4 205
  145.0496 4 587
  146.048 4.2 617
  147.0528 0.7 102
  147.0652 2.6 381
  148.0594 3 440
  149.07 1.2 176
  150.0767 0.4 58
  156.0563 1.2 176
  157.0504 2.2 323
  158.0497 3.4 499
  158.0714 0.8 117
  159.0404 0.7 102
  159.0653 3.1 455
  160.0619 6.8 999
  161.0571 3.8 558
  161.0774 1.3 190
  162.077 2.8 411
  163.0757 0.9 132
  169.049 1.2 176
  170.0454 1 146
  170.0648 1.1 161
  171.065 1.9 279
  172.061 4.6 675
  173.0678 5.6 822
  174.0396 0.4 58
  174.0759 3.9 572
  175.0717 3.8 558
  176.0681 1.1 161
  176.0907 0.8 117
  177.0883 0.6 88
  183.0651 1.7 249
  184.0617 2.7 396
  185.0557 3.2 470
  185.0832 0.9 132
  186.076 3.4 499
  187.0718 6.4 940
  188.0645 0.8 117
  188.091 2.6 381
  189.0881 2.5 367
  190.0859 1.5 220
  191.0924 0.4 58
  195.0653 0.9 132
  196.0655 1 146
  197.0728 1.7 249
  198.0753 2.2 323
  199.0734 2.7 396
  200.0802 6.2 910
  201.0734 0.8 117
  201.0879 2.8 411
  202.0848 2.8 411
  202.1051 0.9 132
  203.1006 1.4 205
  204.0982 1 146
  210.0749 1.6 235
  211.0724 1.4 205
  211.0877 0.6 88
  212.0729 0.9 132
  212.093 1.1 161
  213.0871 4 587
  214.0847 2.5 367
  214.1097 0.4 58
  215.0994 1.9 279
  216.0965 1.9 279
  216.1265 0.5 73
  217.0945 0.9 132
  217.1151 0.5 73
  217.128 0.6 88
  222.0948 0.6 88
  223.0737 0.8 117
  224.0914 0.7 102
  225.0876 2.1 308
  226.0873 1.6 235
  227.1023 2.1 308
  228.1009 2.6 381
  228.1272 0.7 102
  229.1026 0.6 88
  229.1169 0.6 88
  230.1137 0.5 73
  231.1028 0.5 73
  236.0881 0.5 73
  237.0884 1.2 176
  238.0814 0.5 73
  238.1021 1 146
  239.1036 1.3 190
  240.1014 1.4 205
  241.0939 0.6 88
  241.1171 1.4 205
  242.1152 0.7 102
  243.1076 0.5 73
  251.1037 0.7 102
  252.0963 0.5 73
  253.1196 0.6 88
  254.1137 1 146
  255.134 0.7 102
  256.126 0.5 73
  258.1021 0.5 73
  259.1227 0.4 58
  266.1177 0.4 58
  267.1075 0.5 73
  268.1251 0.4 58
  269.1498 0.6 88
  278.1171 0.6 88
//