ACCESSION: MSBNK-HBM4EU-HB001992
RECORD_TITLE: Etofylline; LC-ESI-QFT; MS2; CE: 80%; R=30000; [M+H]+
DATE: 2020.02.20
AUTHORS: Annelaure Damont, Kathleen Rousseau, Laboratoire d Etude du Metabolisme des Medicaments, CEA, Universite Paris Saclay, Paris, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by Laboratoire d Etude du Metabolisme des Medicaments, CEA, Universite Paris Saclay, Paris, France
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)
COMMENT: Flow Injection

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$INSTRUMENT: Orbitrap Fusion Tribrid Thermo Fisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
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 30000
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5
AC$CHROMATOGRAPHY: FLOW_RATE 100 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

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

PK$SPLASH: splash10-014i-9200000000-fba5f0172d3c92f33730
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  54.0214 125417.3 24
  55.0294 111234.5 21
  67.0293 174098.2 33
  68.0371 138848.7 26
  69.045 5254842.5 999
  81.045 122385.3 23
  83.0242 248717 47
  94.0402 139227.1 26
  95.0242 98638.6 19
  96.0559 2033014.5 386
  97.0399 102122.6 19
  109.0273 456829.7 87
  124.0507 1471355.9 280
//