ACCESSION: MSBNK-BAFG-CSL2311093094
RECORD_TITLE: Dipyridamole; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0gw0-0950000000-aff11c4c093f5daa605f
PK$NUM_PEAK: 185
PK$PEAK: m/z int. rel.int.
  56.0535 0.6 77
  67.0572 0.5 64
  68.0521 0.4 51
  69.0488 0.5 64
  70.0705 1 129
  77.0158 0.5 64
  79.032 0.7 90
  80.0526 0.7 90
  81.0468 0.8 103
  82.0656 0.7 90
  84.0824 1.6 207
  86.099 0.5 64
  87.059 0.5 64
  91.0303 0.9 116
  92.0258 0.5 64
  92.0494 0.8 103
  93.0453 0.9 116
  94.0411 1.6 207
  94.0616 0.4 51
  95.0607 0.5 64
  103.03 0.5 64
  104.0428 0.9 116
  105.0436 1.1 142
  106.0413 2.9 376
  107.0459 0.6 77
  107.0593 0.6 77
  108.0557 1.2 155
  109.0538 0.6 77
  117.0454 0.6 77
  118.0404 2.8 363
  119.0372 2.4 311
  119.06 0.7 90
  120.0426 0.4 51
  120.0556 1.8 233
  121.0505 2.3 298
  122.0578 1 129
  122.0668 0.8 103
  129.0457 0.6 77
  130.0397 1.1 142
  131.0361 1.3 168
  131.0595 0.5 64
  132.0434 0.9 116
  132.0554 2.8 363
  133.0506 5.7 739
  133.0745 0.5 64
  134.0494 4.4 570
  134.0732 0.6 77
  135.0553 1 129
  135.0672 1.9 246
  136.065 0.9 116
  142.0564 0.5 64
  143.0361 0.7 90
  143.0561 0.9 116
  144.0561 1.1 142
  145.0501 4 518
  146.051 3 389
  146.0695 0.8 103
  147.065 4.7 609
  148.0604 3.2 415
  148.0833 0.7 90
  149.07 0.9 116
  156.0551 1.2 155
  157.0518 2.2 285
  158.0467 3.3 428
  158.0718 0.8 103
  159.0434 0.8 103
  159.0624 4.3 557
  160.0614 7.7 999
  160.0859 0.6 77
  161.0606 4.8 622
  161.0809 1.1 142
  162.0774 2.8 363
  163.0732 1.9 246
  164.0797 0.8 103
  168.054 0.5 64
  169.0506 0.9 116
  170.0471 0.8 103
  170.0677 1.1 142
  171.0655 2.1 272
  172.0631 4.6 596
  172.0865 0.7 90
  173.0653 5.6 726
  174.0768 4.6 596
  175.074 4.2 544
  176.0818 2.8 363
  177.0732 0.7 90
  177.0882 1.1 142
  178.079 0.4 51
  182.0711 0.5 64
  183.0658 1.1 142
  184.0599 3 389
  185.0576 3.5 454
  186.076 6.2 804
  187.0736 7.1 921
  187.095 0.8 103
  188.0855 3.8 493
  189.0879 5.1 661
  189.1116 0.7 90
  190.0842 1.7 220
  191.0924 0.8 103
  195.0694 0.6 77
  196.0658 1.1 142
  197.0727 1.8 233
  198.0773 2.5 324
  199.0737 5.8 752
  200.0706 2.3 298
  200.088 3.2 415
  201.0883 5.7 739
  202.084 5.1 661
  202.1102 0.6 77
  203.1049 0.8 103
  204.0986 1.9 246
  209.0739 0.8 103
  210.0782 1.7 220
  211.073 2.1 272
  211.0917 0.7 90
  212.0669 0.7 90
  212.0905 2.3 298
  213.0884 5.1 661
  214.083 3.2 415
  214.1077 1 129
  215.1025 3.4 441
  216.0998 3.7 480
  217.092 1.5 194
  217.114 1 129
  218.1038 0.7 90
  219.1043 0.6 77
  222.0814 0.5 64
  223.0732 0.4 51
  223.0851 0.5 64
  224.0903 1.9 246
  225.0888 1.6 207
  226.0871 3.1 402
  227.1028 3 389
  228.1012 3.6 467
  229.0908 0.6 77
  229.1183 2.1 272
  230.1155 0.8 103
  231.1084 1.1 142
  231.1349 0.7 90
  232.1221 0.5 64
  233.1174 0.7 90
  235.0914 0.4 51
  236.0916 0.5 64
  237.0891 0.4 51
  238.085 0.5 64
  238.106 0.7 90
  239.0921 0.8 103
  239.1072 1.2 155
  240.0988 1.9 246
  241.098 0.5 64
  241.116 1.9 246
  242.1154 2.4 311
  243.1112 1.1 142
  243.1345 1.2 155
  244.1291 0.7 90
  245.1225 1.6 207
  246.1077 0.4 51
  247.1359 0.5 64
  250.1092 0.4 51
  251.1079 1 129
  252.101 1.1 142
  253.1191 1.3 168
  254.1161 1.4 181
  255.1118 1 129
  255.1356 1.3 168
  256.1338 0.7 90
  257.118 0.5 64
  258.1151 0.5 64
  260.1279 0.4 51
  266.1026 0.5 64
  266.1214 0.5 64
  267.112 0.9 116
  269.1209 0.8 103
  270.1444 0.6 77
  271.1394 0.6 77
  272.1274 0.9 116
  273.1413 0.5 64
  278.1134 0.6 77
  280.1351 0.4 51
  284.1663 0.8 103
  295.1436 0.6 77
  296.1632 0.6 77
  298.1419 0.6 77
  299.1643 0.6 77
//