ACCESSION: MSBNK-HBM4EU-HB001040
RECORD_TITLE: Etofylline; LC-ESI-ITFT; MS2; CE: 125%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Etofylline
CH$NAME: 7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₂N₄O₃
CH$EXACT_MASS: 224.0909
CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCO
CH$IUPAC: InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3
CH$LINK: CAS 519-37-9
CH$LINK: CHEBI 94764
CH$LINK: KEGG D07933
CH$LINK: PUBCHEM CID:1892
CH$LINK: INCHIKEY NWPRCRWQMGIBOT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1820

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$MASS_SPECTROMETRY: COLLISION_ENERGY 125% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 2.580 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 300.1474
MS$FOCUSED_ION: PRECURSOR_M/Z 225.0982
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 2.9.1

PK$SPLASH: splash10-01b9-9400000000-57dd831f01dea0867b95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0289 C3H3N2+ 1 67.0291 -3.01
  68.0367 C3H4N2+ 1 68.0369 -2.86
  69.0446 C3H5N2+ 1 69.0447 -2.38
  81.0448 C4H5N2+ 1 81.0447 0.34
  83.024 C3H3N2O+ 1 83.024 -0.24
  94.0399 C4H4N3+ 1 94.04 -1.15
  95.024 C4H3N2O+ 1 95.024 -0.36
  96.0556 C4H6N3+ 1 96.0556 0.06
  97.0396 C4H5N2O+ 1 97.0396 0.04
  108.0554 C5H6N3+ 1 108.0556 -2.46
  109.0271 C4H3N3O+ 1 109.0271 0.2
  122.0349 C5H4N3O+ 1 122.0349 -0.3
  124.0505 C5H6N3O+ 1 124.0505 -0.04
  142.061 C5H8N3O2+ 1 142.0611 -0.65
  181.0715 C7H9N4O2+ 1 181.072 -2.66
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  67.0289 2793.6 16
  68.0367 4024.7 23
  69.0446 170167.4 999
  81.0448 4905.2 28
  83.024 8964.1 52
  94.0399 4690 27
  95.024 3220.5 18
  96.0556 81262 477
  97.0396 3837.1 22
  108.0554 1268.8 7
  109.0271 27630.7 162
  122.0349 2970.1 17
  124.0505 107024.4 628
  142.061 2286.8 13
  181.0715 1722.1 10
//