ACCESSION: MSBNK-Eawag-EQ01149904
RECORD_TITLE: Pentoxifylline; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-001r-1900000000-3aad83cfe663a8b72d8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0448 C3H5N2+ 1 69.0447 1.47
  81.0698 C6H9+ 1 81.0699 -1.25
  83.0604 C4H7N2+ 1 83.0604 0.22
  99.0804 C6H11O+ 1 99.0804 -0.19
  108.0557 C5H6N3+ 1 108.0556 0.47
  110.0712 C5H8N3+ 1 110.0713 -0.33
  135.0666 C6H7N4+ 1 135.0665 0.68
  137.082 C6H9N4+ 1 137.0822 -0.96
  138.0662 C6H8N3O+ 1 138.0662 -0.23
  163.0614 C7H7N4O+ 1 163.0614 -0.32
  181.0721 C7H9N4O2+ 1 181.072 0.31
  193.0717 C8H9N4O2+ 1 193.072 -1.32
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  69.0448 881519.2 14
  81.0698 1065047.9 18
  83.0604 3615936.5 61
  99.0804 19195978 326
  108.0557 705365.8 11
  110.0712 13070065 222
  135.0666 1485213.5 25
  137.082 3278128 55
  138.0662 29623854 503
  163.0614 5476670 93
  181.0721 58724204 999
  193.0717 1615006.1 27
//