ACCESSION: MSBNK-HBM4EU-HB001028
RECORD_TITLE: Etofylline; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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 2.579 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$SPLASH: splash10-00di-1900000000-7a934665823542710bd1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0446 C3H5N2+ 1 69.0447 -1.43
  81.0451 C4H5N2+ 1 81.0447 4.12
  83.024 C3H3N2O+ 1 83.024 -0.15
  93.0448 C5H5N2+ 1 93.0447 0.3
  95.024 C4H3N2O+ 1 95.024 0.27
  96.0557 C4H6N3+ 1 96.0556 0.43
  97.0396 C4H5N2O+ 1 97.0396 -0.07
  108.0557 C5H6N3+ 1 108.0556 0.49
  109.027 C4H3N3O+ 1 109.0271 -0.25
  110.0714 C5H8N3+ 1 110.0713 1.07
  120.056 C6H6N3+ 1 120.0556 3.49
  122.0348 C5H4N3O+ 1 122.0349 -0.97
  122.0584 C5H6N4+ 1 122.0587 -2.46
  123.0555 C6H7N2O+ 1 123.0553 1.44
  124.0506 C5H6N3O+ 1 124.0505 0.23
  137.0822 C6H9N4+ 1 137.0822 0.13
  142.0612 C5H8N3O2+ 1 142.0611 0.46
  149.0463 C6H5N4O+ 1 149.0458 3.74
  181.0721 C7H9N4O2+ 1 181.072 0.38
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  69.0446 84667.8 105
  81.0451 1399.5 1
  83.024 5599.3 6
  93.0448 1375.9 1
  95.024 1256.5 1
  96.0557 130990.2 162
  97.0396 5696.9 7
  108.0557 2961.4 3
  109.027 3766.3 4
  110.0714 2343.1 2
  120.056 1532.3 1
  122.0348 1782.8 2
  122.0584 994.1 1
  123.0555 2596.7 3
  124.0506 803159.6 999
  137.0822 5610.4 6
  142.0612 15169.8 18
  149.0463 1608.7 2
  181.0721 214143 266
//