ACCESSION: MSBNK-HBM4EU-HB002696
RECORD_TITLE: Etofylline; ESI-QTOF; MS2; CE: 40eV; R=15000; [M+H]+
DATE: 2020.02.20
AUTHORS: Herbert Oberacher, Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
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-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₂N₄O₃
CH$EXACT_MASS: 224.0909
CH$SMILES: CN1C2=C(N(CCO)C=N2)C(=O)N(C)C1=O
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$LINK: COMPTOX DTXSID5023031
CH$LINK: INCHIKEY NWPRCRWQMGIBOT-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:1892

AC$INSTRUMENT: TripleTOF 5600+SCIEX
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: FLOW_RATE 20 uL/min
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: PRECURSOR_M/Z 225.0983
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-1900000000-8b4b0e5aa7903eb90f47
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  54.0362 4.6 1
  67.0309 6.4 1
  68.0387 5.4 1
  69.0465 403.7 48
  72.046 40.2 5
  81.0459 11.2 1
  83.0251 34.6 4
  93.0456 12.3 1
  94.0408 26.6 3
  95.0247 17.3 2
  96.0564 996.6 119
  97.0403 42.9 5
  101.009 4.6 1
  106.0402 5.3 1
  107.0608 5.7 1
  108.0561 26.3 3
  109.0273 67.3 8
  110.0716 24 3
  113.0712 27.8 3
  120.0557 29.1 3
  121.0509 8.4 1
  122.0351 32.5 4
  123.0554 21.3 3
  124.0509 8350.4 999
  134.0713 12.8 2
  136.0872 5.2 1
  137.0822 46.9 6
  140.0818 21 3
  147.0663 5.9 1
  148.0745 4.9 1
  149.0458 25.6 3
  150.0661 11.4 1
  153.0532 6.3 1
  163.0614 8.7 1
  166.0483 7.4 1
  168.0767 16.8 2
  181.072 2937 351
  225.0983 18.4 2
//