ACCESSION: MSBNK-UFZ-WANA2214155BE0PH
RECORD_TITLE: Pentoxifylline; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 278.137890436
CH$SMILES: CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C
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 D00501
CH$LINK: PUBCHEM CID:4740
CH$LINK: INCHIKEY BYPFEZZEUUWMEJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4578
CH$LINK: COMPTOX DTXSID7023437

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.936 min

MS$FOCUSED_ION: BASE_PEAK 279.1461
MS$FOCUSED_ION: PRECURSOR_M/Z 279.1452
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16108363
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 3.11.2

PK$SPLASH: splash10-001i-2900000000-9977020a98551e2bf0d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.07 C6H9+ 1 81.0699 1.43
  83.0605 C4H7N2+ 1 83.0604 1.22
  99.0806 C6H11O+ 1 99.0804 1.64
  110.0715 C5H8N3+ 1 110.0713 1.66
  112.0871 C5H10N3+ 1 112.0869 1.77
  137.0824 C6H9N4+ 1 137.0822 1.77
  138.0664 C6H8N3O+ 1 138.0662 1.57
  156.0771 C6H10N3O2+ 1 156.0768 1.94
  163.0617 C7H7N4O+ 1 163.0614 1.49
  181.0722 C7H9N4O2+ 1 181.072 1.37
  193.0722 C8H9N4O2+ 1 193.072 1.09
  279.1444 C13H19N4O3+ 1 279.1452 -2.89
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  81.07 6892.6 15
  83.0605 28413.2 64
  99.0806 182301.1 414
  110.0715 66977.4 152
  112.0871 10155.6 23
  137.0824 22175.8 50
  138.0664 217576 494
  156.0771 9596.3 21
  163.0617 23572.2 53
  181.0722 439603.7 999
  193.0722 14452.6 32
  279.1444 1123.6 2
//