ACCESSION: MSBNK-BAFG-CSL2311093103
RECORD_TITLE: Dipyridamole; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-004s-0049200000-5543e2e97a7b669497fb
PK$NUM_PEAK: 223
PK$PEAK: m/z int. rel.int.
  70.0702 1.2 18
  84.0809 1.3 20
  114.054 2.9 45
  162.076 0.8 12
  174.0787 1.4 22
  175.0783 0.9 14
  176.0812 1 15
  177.1068 0.7 11
  187.0738 1.3 20
  188.0891 0.7 11
  189.0894 2.3 36
  190.0937 3.1 48
  191.091 2.2 34
  192.0865 1.2 18
  193.0965 0.9 14
  200.0894 1 15
  201.0866 1.7 26
  202.0825 2 31
  203.1024 1.4 22
  204.1008 2.9 45
  205.1055 1.7 26
  206.1024 2.2 34
  208.1072 0.8 12
  213.09 0.7 11
  214.0945 0.8 12
  215.1042 3.2 50
  216.1007 3.8 59
  217.1046 2.6 41
  218.1094 2.8 44
  219.1083 1.2 18
  220.1167 2.8 44
  221.1153 0.7 11
  227.1046 1.7 26
  228.1082 3 47
  229.1156 2.1 33
  230.1143 3.7 58
  231.1038 3.9 61
  232.1152 1.8 28
  233.1134 3.4 53
  234.1154 3 47
  239.1044 0.7 11
  240.1181 0.8 12
  241.1189 1.4 22
  242.1163 2.7 42
  242.1386 0.8 12
  243.1029 0.8 12
  243.1242 2.5 39
  244.1283 2.9 45
  245.1108 0.8 12
  245.1326 3 47
  246.1092 3.6 56
  246.1351 1 15
  247.1284 3 47
  248.1241 4.5 71
  249.1223 2.3 36
  250.1114 0.7 11
  252.1288 0.9 14
  253.123 0.8 12
  254.1145 1.1 17
  255.1353 2.3 36
  256.1313 2.3 36
  257.1214 2.2 34
  257.1488 2.4 37
  258.147 3.3 52
  259.1287 3.2 50
  259.1537 1.1 17
  260.1267 3.9 61
  260.143 1.1 17
  260.1651 0.8 12
  261.1387 3.7 58
  262.1412 1.4 22
  263.1341 3 47
  267.1368 0.7 11
  268.1302 1.1 17
  269.1224 0.7 11
  269.1443 2 31
  270.1468 3.9 61
  271.1321 5 78
  272.1248 1.7 26
  272.1584 4.8 75
  273.1525 6.6 104
  274.1456 3.2 50
  274.1764 2 31
  275.1503 4.4 69
  276.1545 0.9 14
  277.139 2.6 41
  278.1374 1.1 17
  280.1464 0.7 11
  281.1481 1 15
  282.1427 0.9 14
  284.1308 1 15
  284.1625 5.7 89
  285.1538 3.3 52
  285.1724 1.4 22
  286.1374 0.8 12
  286.1738 5 78
  287.1427 3 47
  287.1698 2.3 36
  288.1571 3.8 59
  288.1882 0.7 11
  289.168 3.6 56
  290.1393 1 15
  290.1785 1.7 26
  291.1577 0.9 14
  292.1512 1.3 20
  293.1473 0.9 14
  295.1632 1.2 18
  296.1629 1.4 22
  297.1707 1.8 28
  298.1391 1 15
  298.1774 2.9 45
  299.1308 0.6 9
  299.1671 5.7 89
  300.1558 4.3 67
  300.191 1.3 20
  301.159 3.7 58
  301.1806 3.4 53
  302.1731 17.9 282
  303.1729 3.6 56
  304.1574 1.3 20
  304.1887 3.8 59
  305.1734 1.4 22
  310.1781 1.7 26
  311.1752 1.9 29
  312.1567 1.6 25
  312.1857 2.4 37
  313.1843 3.6 56
  314.1725 7.2 113
  315.1655 4.2 66
  315.1989 0.8 12
  316.1521 0.8 12
  316.1883 18.2 287
  317.1821 13.1 206
  318.1706 1.2 18
  318.1995 3.9 61
  319.1819 1 15
  321.1685 0.9 14
  325.1898 1.5 23
  326.1711 1.7 26
  326.2008 0.9 14
  327.1946 1 15
  328.1892 10.2 160
  329.1839 7.2 113
  330.1696 1.6 25
  330.2022 5.8 91
  331.1616 1.1 17
  331.1997 8.5 134
  332.185 3.1 48
  333.1807 0.8 12
  334.177 0.7 11
  334.2009 1.4 22
  337.183 1.2 18
  339.2081 2.2 34
  340.1872 2.3 36
  341.188 2.5 39
  341.216 2.7 42
  342.2027 3.3 52
  343.1969 7.7 121
  344.1833 1.9 29
  344.2147 1.2 18
  345.2132 1.4 22
  346.1978 18 284
  348.1847 0.7 11
  348.2138 8.4 132
  353.2235 0.8 12
  354.2007 1.7 26
  355.1971 6.2 97
  355.2339 2.7 42
  356.2188 4.3 67
  357.212 4.7 74
  358.1989 3.5 55
  359.1934 1.1 17
  360.2115 6.7 105
  361.2077 7.1 112
  367.2368 3.3 52
  368.2203 2.1 33
  369.2154 4.4 69
  369.2548 0.7 11
  370.241 0.6 9
  371.2321 2.3 36
  372.2143 2.1 33
  373.2098 6.4 101
  374.2303 2.3 36
  375.2234 2.1 33
  378.2239 2.7 42
  381.2546 1.5 23
  382.2361 1.8 28
  383.231 5.8 91
  384.2395 1.5 23
  385.1983 0.7 11
  385.2456 63.3 999
  386.2305 3.5 55
  387.2235 6.2 97
  397.2484 4.5 71
  398.2308 0.7 11
  398.2566 1.2 18
  399.2608 25.6 404
  400.2458 0.8 12
  401.2381 4.6 72
  402.2238 1.4 22
  402.2553 0.7 11
  404.2375 4.8 75
  411.2627 8.1 127
  412.2509 2.5 39
  413.2379 2.4 37
  415.261 4.5 71
  416.2402 0.7 11
  417.2353 5.6 88
  417.2753 1.7 26
  419.2506 1.3 20
  420.2349 0.9 14
  422.2502 0.9 14
  427.2537 3.9 61
  429.2727 61.4 969
  431.2511 7 110
  441.2617 0.9 14
  443.2904 3.4 53
  449.2593 2 31
  459.2803 2.1 33
  461.3033 1.2 18
  487.3159 2.5 39
  503.3128 1.3 20
  505.3209 5.9 93
//