ACCESSION: MSBNK-HBM4EU-HB001041
RECORD_TITLE: Etofylline; LC-ESI-ITFT; MS2; CE: 130%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130% (nominal)
AC$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 2.679 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$SPLASH: splash10-014i-9300000000-745981fac2a4d55b607f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.029 C3H3N2+ 1 67.0291 -1.46
  68.0367 C3H4N2+ 1 68.0369 -2.78
  69.0445 C3H5N2+ 1 69.0447 -2.84
  81.0447 C4H5N2+ 1 81.0447 0.13
  83.024 C3H3N2O+ 1 83.024 -0.28
  94.0398 C4H4N3+ 1 94.04 -1.97
  95.0239 C4H3N2O+ 1 95.024 -0.93
  96.0556 C4H6N3+ 1 96.0556 -0.66
  97.0396 C4H5N2O+ 1 97.0396 -0.2
  109.027 C4H3N3O+ 1 109.0271 -0.79
  124.0505 C5H6N3O+ 1 124.0505 -0.7
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  67.029 3929.2 28
  68.0367 2403.4 17
  69.0445 136369.4 999
  81.0447 4311.5 31
  83.024 4706.3 34
  94.0398 4046.6 29
  95.0239 2326.9 17
  96.0556 54455.5 398
  97.0396 2511.4 18
  109.027 24455.4 179
  124.0505 60255.6 441
//