ACCESSION: MSBNK-BAFG-CSL2311093093
RECORD_TITLE: Dipyridamole; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-00si-1910000000-1421745bf600e1d0518e
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  56.0542 0.5 96
  66.0348 0.7 134
  67.0334 1.1 211
  67.058 0.5 96
  68.0513 0.4 76
  69.0486 0.6 115
  76.0218 0.4 76
  77.0162 0.9 172
  78.0351 1.3 249
  79.0303 1.7 326
  80.0255 1.1 211
  80.051 0.8 153
  81.048 1.6 307
  82.0671 0.4 76
  84.081 0.6 115
  91.0305 1 192
  91.0521 0.4 76
  92.0252 2 384
  92.0364 0.5 96
  92.0515 0.5 96
  93.0339 0.5 96
  93.0452 1.8 345
  94.041 2.5 480
  94.0643 0.4 76
  95.0531 0.7 134
  103.0291 1 192
  104.0265 0.9 172
  105.0304 0.6 115
  105.0459 1.5 288
  106.0391 4.2 806
  107.0342 0.6 115
  107.047 1.7 326
  108.0543 1.3 249
  108.0698 0.5 96
  109.0514 0.7 134
  116.0477 0.5 96
  117.0184 0.4 76
  117.0299 0.4 76
  117.0451 1.5 288
  118.0389 4.5 864
  118.0532 0.7 134
  119.035 5.2 999
  120.0557 1.7 326
  121.0508 1.7 326
  122.0564 0.5 96
  123.0629 0.5 96
  129.0444 0.8 153
  130.0397 1.8 345
  131.0357 2.6 499
  131.061 0.8 153
  132.0426 2.2 422
  132.0545 1.8 345
  133.0506 4.5 864
  134.0462 3.6 691
  134.0705 0.7 134
  135.0647 0.9 172
  141.0455 0.8 153
  142.0387 0.8 153
  142.0544 0.4 76
  143.0347 1.4 268
  143.0574 0.7 134
  144.0323 1.4 268
  144.0543 1.9 365
  145.0502 3.6 691
  146.0472 2.3 441
  146.0694 0.8 153
  147.0666 2.2 422
  148.0616 1.3 249
  156.0564 1.6 307
  157.0513 1.4 268
  158.0541 2.2 422
  159.0517 1.1 211
  159.0657 1.6 307
  160.0626 3.5 672
  161.0576 1.3 249
  161.0766 0.8 153
  162.0779 0.8 153
  163.0723 0.5 96
  169.0479 1.2 230
  170.0461 1.1 211
  170.0696 1 192
  171.067 2.2 422
  172.0614 3.4 653
  173.0616 2 384
  173.0782 0.7 134
  174.0752 2.7 518
  175.0714 1.8 345
  176.065 0.6 115
  182.0553 0.4 76
  182.0672 0.5 96
  183.0615 0.8 153
  184.0612 2.1 403
  185.059 2 384
  185.0785 0.7 134
  186.0745 2.6 499
  187.0707 2.6 499
  188.0725 0.7 134
  189.0874 1.6 307
  195.0613 0.6 115
  196.0611 0.7 134
  197.085 0.5 96
  198.0766 2 384
  199.0763 1.5 288
  199.1007 0.5 96
  200.0696 1.2 230
  200.0942 1 192
  201.0887 1.6 307
  202.0843 1.3 249
  209.0778 0.7 134
  210.073 0.4 76
  211.0713 1.4 268
  212.0931 1 192
  213.0892 1.5 288
  214.0845 0.5 96
  222.081 0.6 115
  224.0821 0.8 153
  225.0861 0.6 115
  226.0834 0.9 172
  227.102 0.7 134
  228.1004 0.5 96
  237.086 0.4 76
  239.1046 0.5 96
  240.0965 0.4 76
  249.0836 0.5 96
  253.1153 0.5 96
//