ACCESSION: MSBNK-UFZ-WANA221411C9CFPH
RECORD_TITLE: Pentoxifylline; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-001j-4910000000-2308c925d3ffa158a7fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0699 C6H9+ 1 81.0699 0.86
  83.0603 C4H7N2+ 1 83.0604 -0.53
  99.0805 C6H11O+ 1 99.0804 0.25
  110.0713 C5H8N3+ 1 110.0713 0.35
  112.0869 C5H10N3+ 1 112.0869 0.13
  138.0662 C6H8N3O+ 1 138.0662 0.35
  156.0768 C6H10N3O2+ 1 156.0768 0.38
  181.0721 C7H9N4O2+ 1 181.072 0.27
  193.072 C8H9N4O2+ 1 193.072 -0.25
  221.1037 C10H13N4O2+ 2 221.1033 1.86
  279.1453 C13H19N4O3+ 1 279.1452 0.39
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  81.0699 11814.3 5
  83.0603 26583.4 13
  99.0805 1269877.9 644
  110.0713 104768.7 53
  112.0869 60256.1 30
  138.0662 491559.9 249
  156.0768 72141.1 36
  181.0721 1969426.8 999
  193.072 19027.8 9
  221.1037 25288.7 12
  279.1453 460871.9 233
//