ACCESSION: MSBNK-HBM4EU-HB002541
RECORD_TITLE: Etofylline; LC-ESI-QTOF; MS2; CE: 15 eV; R=3600; [M+H]+
DATE: 2020.02.20
AUTHORS: Noelia Caballero-Casero, Adrian Covaci, Toxicological Center, University of Antwerp, Wilrijk, Belgium
LICENSE: CC0
COPYRIGHT: Copyright (c) by Toxicological Center, University of Antwerp, Wilrijk, Belgium
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$INSTRUMENT: 6602 QTOF Agilent
AC$INSTRUMENT_TYPE: LC-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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 3600
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water
AC$CHROMATOGRAPHY: SOLVENT B methanol

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

PK$SPLASH: splash10-00e9-2910000000-b1484e9b90af01bf192d
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  54.029 55.8 3
  57.0479 161.7 10
  62.9796 177.8 11
  67.0293 641.2 40
  68.045 490.8 31
  69.0406 3628.2 226
  72.0421 2985.3 186
  80.0551 253.1 16
  81.0383 323.8 20
  92.0415 452.8 28
  94.0395 113.3 7
  95.0539 533 33
  96.0504 2263.2 141
  97.0326 199.2 12
  107.0552 205.2 13
  109.0241 223.4 14
  110.0633 248 15
  113.0648 1086.9 68
  118.9926 183 11
  119.051 566.5 35
  120.0483 500.8 31
  121.0323 478.6 30
  122.0676 320.4 20
  124.0449 13186 820
  125.0511 221.3 14
  126.056 275.4 17
  134.0602 189 12
  140.0766 731.3 45
  148.074 327.1 20
  150.0606 746.4 46
  164.0984 377.2 23
  168.0714 1350.5 84
  178.1662 257.7 16
  179.055 221.3 14
  181.0652 16057.8 999
  182.0654 562.5 35
  207.075 1119.5 70
  209.0154 307.1 19
  225.0983 6235.9 388
//