ACCESSION: MSBNK-HBM4EU-HB001033
RECORD_TITLE: Etofylline; LC-ESI-ITFT; MS2; CE: 110%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110% (nominal)
AC$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 2.682 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$SPLASH: splash10-00xr-8900000000-5bfefd68f3d0e934b3c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.029 C3H3N2+ 1 67.0291 -0.88
  68.0368 C3H4N2+ 1 68.0369 -0.77
  69.0446 C3H5N2+ 1 69.0447 -2.33
  81.0446 C4H5N2+ 1 81.0447 -1.11
  83.0239 C3H3N2O+ 1 83.024 -0.92
  94.0399 C4H4N3+ 1 94.04 -0.59
  95.0241 C4H3N2O+ 1 95.024 1
  96.0556 C4H6N3+ 1 96.0556 -0.26
  97.0396 C4H5N2O+ 1 97.0396 -0.28
  109.0271 C4H3N3O+ 1 109.0271 0.19
  122.0349 C5H4N3O+ 1 122.0349 0.42
  124.0505 C5H6N3O+ 1 124.0505 -0.45
  142.0611 C5H8N3O2+ 1 142.0611 -0.09
  181.0718 C7H9N4O2+ 1 181.072 -0.99
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  67.029 2315.2 11
  68.0368 2284.7 11
  69.0446 114986.3 574
  81.0446 2478 12
  83.0239 5774.6 28
  94.0399 3039.7 15
  95.0241 2449.6 12
  96.0556 91590.5 457
  97.0396 4542.1 22
  109.0271 14322.3 71
  122.0349 2403.5 12
  124.0505 199865 999
  142.0611 4431 22
  181.0718 9922.1 49
//