ACCESSION: MSBNK-Eawag-EQ01149903
RECORD_TITLE: Pentoxifylline; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-001i-3900000000-30923705e240e0896c68
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0695 C6H9+ 1 81.0699 -4.26
  83.0603 C4H7N2+ 1 83.0604 -0.79
  99.0804 C6H11O+ 1 99.0804 -0.19
  110.0713 C5H8N3+ 1 110.0713 0.65
  138.0662 C6H8N3O+ 1 138.0662 0.1
  156.0765 C6H10N3O2+ 1 156.0768 -1.57
  163.0617 C7H7N4O+ 1 163.0614 1.74
  181.0721 C7H9N4O2+ 1 181.072 0.31
  193.072 C8H9N4O2+ 1 193.072 -0.13
  221.1041 C10H13N4O2+ 2 221.1033 3.42
  279.1455 C13H19N4O3+ 1 279.1452 1.26
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  81.0695 732754.2 7
  83.0603 1241483.6 11
  99.0804 48951404 472
  110.0713 6911343.5 66
  138.0662 29944418 289
  156.0765 1409941.1 13
  163.0617 1099057.9 10
  181.0721 103475304 999
  193.072 1362965.2 13
  221.1041 1095143.5 10
  279.1455 5926239.5 57
//