ACCESSION: MSBNK-Athens_Univ-AU226705
RECORD_TITLE: Pentoxifylline; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 5.364 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$FOCUSED_ION: BASE_PEAK 279.1456
MS$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: splash10-0019-0900000000-8044df3b98280ec63aea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
110.0707 C5H8N3+ 3 110.0713 -5.12
120.0541 C3H8N2O3+ 3 120.0529 10.04
121.0625 C6H7N3+ 3 121.0634 -7.53
122.0579 C5H6N4+ 3 122.0587 -6.18
123.0418 C7H7O2+ 2 123.0441 -17.97
123.0605 C4[13]CH6N4+ 1 123.0626 -17.4
124.0455 C6[13]CH7O2+ 1 124.048 -19.8
132.0554 C7H6N3+ 3 132.0556 -1.42
134.0711 C7H8N3+ 3 134.0713 -0.96
135.0657 C6H7N4+ 3 135.0665 -6.17
136.0493 C6H6N3O+ 2 136.0505 -8.99
136.0685 C5[13]CH7N4+ 1 136.0704 -14.07
137.0812 C6H9N4+ 3 137.0822 -6.96
138.0653 C6H8N3O+ 2 138.0662 -6.36
139.0686 C5[13]CH8N3O+ 1 139.0701 -10.74
140.0431 C5H6N3O2+ 1 140.0455 -16.86
148.0366 C6H4N4O+ 2 148.038 -8.9
148.0858 C8H10N3+ 3 148.0869 -7.81
149.0426 C6H5N4O+ 1 149.0458 -21.56
149.0803 C4H11N3O3+ 3 149.0795 5.24
150.0661 C7H8N3O+ 2 150.0662 -0.5
154.06 C6H8N3O2+ 2 154.0611 -7.38
156.0752 C6H10N3O2+ 2 156.0768 -10.05
163.0604 C7H7N4O+ 2 163.0614 -6.29
164.0634 C6[13]CH7N4O+ 1 164.0653 -12.04
165.0765 C7H9N4O+ 2 165.0771 -3.68
166.0477 C6H6N4O2+ 2 166.0485 -5.13
181.071 C7H9N4O2+ 2 181.072 -5.64
182.0744 C6[13]CH9N4O2+ 1 182.0759 -8.44
183.075 C8H11N2O3+ 2 183.0764 -7.57
193.0708 C8H9N4O2+ 2 193.072 -5.98
194.0752 C12H8N3+ 2 194.0713 20.32
211.0807 C8H11N4O3+ 1 211.0826 -8.92
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
110.0707 892 10
120.0541 984 11
121.0625 1032 11
122.0579 22284 255
123.0418 15556 178
123.0605 1364 15
124.0455 1436 16
132.0554 700 8
134.0711 484 5
135.0657 19748 226
136.0493 2484 28
136.0685 1760 20
137.0812 20340 232
138.0653 87292 999
139.0686 5496 62
140.0431 476 5
148.0366 2368 27
148.0858 652 7
149.0426 680 7
149.0803 648 7
150.0661 484 5
154.06 1036 11
156.0752 692 7
163.0604 40412 462
164.0634 3444 39
165.0765 2544 29
166.0477 888 10
181.071 80396 920
182.0744 6196 70
183.075 736 8
193.0708 3016 34
194.0752 620 7
211.0807 860 9
//
