ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//
