ACCESSION: MSBNK-HBM4EU-HB001023
RECORD_TITLE: Etofylline; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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 2.606 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 225.0981
MS$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$SPLASH: splash10-00di-1900000000-62c6568230ee35f76430
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0445 C3H5N2+ 1 69.0447 -2.88
  72.0444 C3H6NO+ 1 72.0444 0.79
  83.0239 C3H3N2O+ 1 83.024 -0.98
  93.0445 C5H5N2+ 1 93.0447 -2.82
  96.0556 C4H6N3+ 1 96.0556 -0.06
  97.0396 C4H5N2O+ 1 97.0396 -0.14
  108.0557 C5H6N3+ 1 108.0556 0.64
  109.0267 C4H3N3O+ 1 109.0271 -3.05
  110.0712 C5H8N3+ 1 110.0713 -0.3
  120.0559 C6H6N3+ 1 120.0556 2.18
  122.0351 C5H4N3O+ 1 122.0349 1.35
  122.0716 C6H8N3+ 1 122.0713 2.65
  124.0505 C5H6N3O+ 1 124.0505 -0.26
  137.0821 C6H9N4+ 1 137.0822 -0.51
  142.061 C5H8N3O2+ 1 142.0611 -0.74
  150.0661 C7H8N3O+ 1 150.0662 -0.62
  168.0765 C7H10N3O2+ 1 168.0768 -1.6
  181.0719 C7H9N4O2+ 1 181.072 -0.49
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  69.0445 65654.9 79
  72.0444 1781.1 2
  83.0239 3923.7 4
  93.0445 1197.8 1
  96.0556 106921.3 130
  97.0396 4484.8 5
  108.0557 2464.6 3
  109.0267 1590.3 1
  110.0712 3706.9 4
  120.0559 1425.6 1
  122.0351 1226 1
  122.0716 1375.1 1
  124.0505 819934.2 999
  137.0821 8680.5 10
  142.061 14132.1 17
  150.0661 1517.3 1
  168.0765 1691.5 2
  181.0719 326859.8 398
//