MassBank Record: SM861402



 Pentoxifylline; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM861402
RECORD_TITLE: Pentoxifylline; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8614

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$EXACT_MASS: 278.13789 CH$SMILES: CN1c2ncn(C)c2C(=O)N(CCCCC(C)=O)C1=O 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 6/05/6493 CH$LINK: CHEBI 7986 CH$LINK: KEGG C07424 CH$LINK: PUBCHEM CID:4740 CH$LINK: INCHIKEY BYPFEZZEUUWMEJ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4578
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.982 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 279.1449 MS$FOCUSED_ION: PRECURSOR_M/Z 279.1452 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0059-2970000000-95d1edcd63b61b13b22e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0292 C3H3N2+ 1 67.0291 2.52 69.0448 C3H5N2+ 1 69.0447 1.14 79.0543 C6H7+ 1 79.0542 0.63 81.0698 C6H9+ 1 81.0699 -0.38 83.0604 C4H7N2+ 1 83.0604 0.21 96.0557 C4H6N3+ 1 96.0556 0.67 99.0805 C6H11O+ 1 99.0804 0.17 108.0556 C5H6N3+ 1 108.0556 -0.08 110.0713 C5H8N3+ 1 110.0713 0.08 112.0869 C5H10N3+ 1 112.0869 0.09 135.0665 C6H7N4+ 1 135.0665 -0.07 137.0822 C6H9N4+ 1 137.0822 -0.12 138.0662 C6H8N3O+ 1 138.0662 -0.23 149.0235 C8H5O3+ 1 149.0233 1.11 156.0768 C6H10N3O2+ 1 156.0768 0.47 163.0613 C7H7N4O+ 1 163.0614 -0.84 181.072 C7H9N4O2+ 1 181.072 -0.11 193.0722 C8H9N4O2+ 1 193.072 1.23 221.1038 C10H13N4O2+ 2 221.1033 2.28 279.1453 C13H19N4O3+ 1 279.1452 0.51 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 67.0292 523857 2 69.0448 1031689.4 5 79.0543 309182.1 1 81.0698 1471723.6 7 83.0604 3691368.2 19 96.0557 451848.5 2 99.0805 70432968 369 108.0556 963609.9 5 110.0713 15175934 79 112.0869 6660083.5 34 135.0665 1800438.9 9 137.0822 3865053 20 138.0662 37392168 196 149.0235 326166.7 1 156.0768 7008471 36 163.0613 2659978 13 181.072 166860240 875 193.0722 1988082.8 10 221.1038 972978.7 5 279.1453 190495152 999 //