ACCESSION: MSBNK-Athens_Univ-AU226704
RECORD_TITLE: Pentoxifylline; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 279.1455
MS$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$SPLASH: splash10-001r-0900000000-beee9bc430aecb05760f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0575 C5H6N4+ 3 122.0587 -9.91
  123.0422 C5H5N3O+ 2 123.0427 -3.9
  135.0655 C6H7N4+ 3 135.0665 -7.42
  137.0811 C6H9N4+ 3 137.0822 -8.11
  138.0653 C6H8N3O+ 2 138.0662 -6.21
  139.0683 C5[13]CH8N3O+ 1 139.0701 -12.83
  156.0758 C6H10N3O2+ 2 156.0768 -6.17
  163.0604 C7H7N4O+ 2 163.0614 -6.59
  164.063 C6[13]CH7N4O+ 1 164.0653 -14.16
  165.0756 C7H9N4O+ 2 165.0771 -8.99
  181.0711 C7H9N4O2+ 2 181.072 -5.02
  182.0738 C6[13]CH9N4O2+ 1 182.0759 -11.74
  193.0713 C8H9N4O2+ 3 193.072 -3.78
  211.082 C8H11N4O3+ 2 211.0826 -2.86
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  122.0575 14636 27
  123.0422 9836 18
  135.0655 33320 61
  137.0811 41180 76
  138.0653 271100 503
  139.0683 15104 28
  156.0758 3620 6
  163.0604 69484 129
  164.063 4592 8
  165.0756 4664 8
  181.0711 537816 999
  182.0738 33608 62
  193.0713 13848 25
  211.082 4620 8
//