ACCESSION: MSBNK-Athens_Univ-AU226702
RECORD_TITLE: Pentoxifylline; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2267

CH$NAME: Pentoxifylline
CH$NAME: 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₈N₄O₃
CH$EXACT_MASS: 278.1378904
CH$SMILES: CC(=O)CCCCn1c(=O)c2c(ncn2C)n(c1=O)C
CH$IUPAC: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
CH$LINK: CAS 6493-05-6
CH$LINK: CHEBI 7986
CH$LINK: KEGG C07424
CH$LINK: PUBCHEM CID:4740
CH$LINK: INCHIKEY BYPFEZZEUUWMEJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4578
CH$LINK: COMPTOX DTXSID7023437

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.354 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 279.1453
MS$FOCUSED_ION: PRECURSOR_M/Z 279.1452
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-001i-0940000000-f9ca7c9a90e7926da002
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  138.0652 C6H8N3O+ 2 138.0662 -7.3
  139.0676 C5[13]CH8N3O+ 1 139.0701 -17.99
  156.0756 C6H10N3O2+ 2 156.0768 -7.08
  181.071 C7H9N4O2+ 2 181.072 -5.41
  182.0739 C6[13]CH9N4O2+ 1 182.0759 -11.04
  221.1023 C10H13N4O2+ 2 221.1033 -4.58
  279.1449 C13H19N4O3+ 1 279.1452 -0.92
  280.1478 C12[13]CH19N4O3+ 1 280.1491 -4.71
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  138.0652 261340 118
  139.0676 15276 6
  156.0756 49320 22
  181.071 2204804 999
  182.0739 123500 55
  221.1023 16000 7
  279.1449 1102156 499
  280.1478 109748 49
//