ACCESSION: MSBNK-BAFG-CSL2311093092
RECORD_TITLE: Dipyridamole; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0570-0019620000-b4311cc330b3c36102b6
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
  114.0543 4.8 39
  216.0978 1.2 9
  217.1109 1.3 10
  218.1104 1.4 11
  220.1174 1.4 11
  230.1253 1.2 9
  233.1194 1.7 14
  234.113 1.2 9
  243.1316 1.4 11
  245.1441 1.6 13
  247.1274 2 16
  248.1254 1.5 12
  249.1203 1.9 15
  257.153 1.3 10
  258.1449 1.6 13
  259.1423 3.1 25
  260.1237 1.4 11
  260.1514 1.8 14
  261.133 1.5 12
  263.1295 1.6 13
  270.1521 1.3 10
  272.1615 2.6 21
  273.1525 6.2 51
  274.1488 2.6 21
  275.135 1.6 13
  275.1586 1.5 12
  276.168 1.6 13
  277.1377 2 16
  284.1608 2.1 17
  285.1576 2.4 19
  286.1399 1.5 12
  286.1785 3.3 27
  287.1696 2.4 19
  288.1755 1.6 13
  289.1728 2.7 22
  290.1827 2 16
  298.1764 2.2 18
  299.1629 3.4 28
  300.1851 2.1 17
  302.1727 10.7 88
  303.178 1.7 14
  304.157 1.7 14
  304.1857 4.8 39
  313.1866 2.3 19
  314.1734 3.5 29
  315.1582 2.5 20
  315.1876 1.2 9
  316.1878 13.5 111
  317.183 10.6 87
  318.2038 3.5 29
  320.1963 2.1 17
  321.1663 1.7 14
  325.1901 1.2 9
  328.186 6.4 53
  329.1852 5.5 45
  330.2024 6.3 52
  331.1998 6.3 52
  332.1847 3 24
  333.1948 1.2 9
  334.1971 1.3 10
  340.1904 1.2 9
  341.189 1.4 11
  341.2219 3.1 25
  342.2021 1.4 11
  342.2162 1.2 9
  343.2005 6.9 57
  344.1929 1.6 13
  346.198 19.2 159
  347.2017 1.6 13
  348.1854 1.3 10
  348.2135 13.2 109
  354.2252 1.3 10
  355.2021 4.8 39
  355.2347 2.8 23
  356.2176 2.8 23
  357.2148 3.9 32
  358.1975 4 33
  360.2142 11.4 94
  361.2086 10.4 86
  367.2351 2.5 20
  368.2186 3.4 28
  369.2151 3.1 25
  369.2499 1.6 13
  370.2267 1.4 11
  371.2268 1.8 14
  372.2202 2 16
  373.2113 6.3 52
  374.2313 3.2 26
  375.2287 2.3 19
  378.2241 3.6 29
  381.2471 1.7 14
  382.2365 1.4 11
  383.2307 4.9 40
  385.2467 99.7 826
  386.2401 5.5 45
  387.2258 5.9 48
  397.2465 5.4 44
  398.259 2.2 18
  399.2201 1.5 12
  399.2617 26.3 218
  400.2623 2.8 23
  401.2393 4.1 33
  402.2267 3 24
  404.2399 13.5 111
  411.2623 9.9 82
  412.2533 2.2 18
  413.2427 3.5 29
  415.257 9 74
  416.265 2.4 19
  417.2351 12.4 102
  417.269 4 33
  419.2511 2.7 22
  420.2378 4 33
  422.2526 8 66
  427.2565 3.8 31
  429.2729 120.5 999
  430.2806 4.1 33
  431.2526 7.8 64
  441.2698 2.5 20
  442.285 1.8 14
  443.2873 10.6 87
  449.2628 3.3 27
  459.2865 3.2 26
  460.2891 4.5 37
  461.3003 6.5 53
  487.3139 14.5 120
  503.3123 3.8 31
  505.3253 80.7 669
//