ACCESSION: MSBNK-Eawag-EQ01149908
RECORD_TITLE: Pentoxifylline; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11499

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)C2=C(N=CN2C)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: CHEBI 7986
CH$LINK: PUBCHEM CID:4740
CH$LINK: INCHIKEY BYPFEZZEUUWMEJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4578

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-306
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.458 min

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 3.15.1

PK$SPLASH: splash10-014i-9000000000-ef833d1fbe67ac69af57
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0135 C2HN2+ 1 53.0134 0.61
  54.0338 C3H4N+ 1 54.0338 -0.1
  56.0496 C3H6N+ 1 56.0495 2.27
  67.0291 C3H3N2+ 1 67.0291 -0.21
  68.037 C3H4N2+ 1 68.0369 1.09
  69.0447 C3H5N2+ 1 69.0447 -0.85
  81.0449 C4H5N2+ 1 81.0447 2.59
  83.0605 C4H7N2+ 1 83.0604 2.05
  122.0589 C5H6N4+ 1 122.0587 1.3
  123.0429 C5H5N3O+ 1 123.0427 1.24
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  53.0135 845619.4 77
  54.0338 704337.8 64
  56.0496 1515389.1 139
  67.0291 10852601 999
  68.037 2740085.8 252
  69.0447 2866045 263
  81.0449 494494.3 45
  83.0605 1781888.2 164
  122.0589 1284354.2 118
  123.0429 916007.9 84
//