ACCESSION: MSBNK-BAFG-CSL2311093102
RECORD_TITLE: Dipyridamole; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0a4i-0002490000-0be7516a9681cb6b3370
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  302.1728 5.5 10
  346.1986 9.8 19
  348.2121 8.8 17
  360.2142 8.4 16
  361.2082 5.4 10
  385.2456 80.2 159
  386.2423 9.2 18
  399.2622 12.4 24
  404.2394 14.8 29
  411.2646 6.2 12
  415.2555 5.4 10
  416.2621 5.9 11
  417.2354 13 25
  420.2343 6 11
  422.2508 14.4 28
  429.2732 88.3 175
  430.2792 12.8 25
  431.2539 6.3 12
  442.2768 6.9 13
  443.2877 15 29
  460.2904 14 27
  461.2984 13.4 26
  487.3145 25.6 50
  503.3049 5.6 11
  505.3246 503.7 999
//