ACCESSION: MSBNK-Athens_Univ-AU226703
RECORD_TITLE: Pentoxifylline; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 5.346 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$FOCUSED_ION: BASE_PEAK 279.1452
MS$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$SPLASH: splash10-001i-0900000000-358753fe37fd9e1ce959
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  135.0652 C3H9N3O3+ 3 135.0638 9.83
  137.0811 C6H9N4+ 3 137.0822 -8.07
  138.0651 C6H8N3O+ 2 138.0662 -7.77
  139.0679 C5[13]CH8N3O+ 1 139.0701 -15.42
  156.0754 C6H10N3O2+ 2 156.0768 -8.62
  163.0601 C7H7N4O+ 2 163.0614 -7.97
  181.0709 C7H9N4O2+ 2 181.072 -5.93
  182.0737 C6[13]CH9N4O2+ 1 182.0759 -12.09
  193.0707 C8H9N4O2+ 2 193.072 -6.93
  279.1446 C13H19N4O3+ 1 279.1452 -2.05
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  135.0652 14908 8
  137.0811 29276 16
  138.0651 411684 230
  139.0679 20760 11
  156.0754 29440 16
  163.0601 39516 22
  181.0709 1780796 999
  182.0737 90412 50
  193.0707 27540 15
  279.1446 15320 8
//