ACCESSION: MSBNK-Eawag-EQ01149905
RECORD_TITLE: Pentoxifylline; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-01q0-2900000000-cbbfebeabed8ed072f8c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 2.95
  67.0292 C3H3N2+ 1 67.0291 1.84
  69.0447 C3H5N2+ 1 69.0447 0.14
  81.0701 C6H9+ 1 81.0699 2.61
  83.0603 C4H7N2+ 1 83.0604 -0.43
  96.0561 C4H6N3+ 1 96.0556 4.97
  99.0804 C6H11O+ 1 99.0804 0.04
  108.0559 C5H6N3+ 1 108.0556 2.94
  110.0713 C5H8N3+ 1 110.0713 0.23
  122.0591 C5H6N4+ 1 122.0587 2.99
  123.0425 C5H5N3O+ 1 123.0427 -1.99
  135.0665 C6H7N4+ 1 135.0665 -0.33
  137.0823 C6H9N4+ 1 137.0822 0.6
  138.0662 C6H8N3O+ 1 138.0662 0.21
  163.0614 C7H7N4O+ 1 163.0614 -0.32
  181.072 C7H9N4O2+ 1 181.072 0.06
  193.0724 C8H9N4O2+ 2 193.072 2.08
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56.0496 598040.3 25
  67.0292 2221952 93
  69.0447 4460755.5 186
  81.0701 596803.3 25
  83.0603 4987539 208
  96.0561 1043483.6 43
  99.0804 6731346.5 282
  108.0559 3758718.8 157
  110.0713 13020682 545
  122.0591 682813.9 28
  123.0425 502514.9 21
  135.0665 4204668.5 176
  137.0823 4100493 171
  138.0662 23845388 999
  163.0614 8589991 359
  181.072 22343268 936
  193.0724 806189.5 33
//