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
//