ACCESSION: MSBNK-HBM4EU-HB002699
RECORD_TITLE: Etofylline; ESI-QTOF; MS2; CE: 50eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$SPLASH: splash10-00di-4900000000-245fb998f0cea95fd93d
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  52.0209 1.8 1
  53.0163 2.2 1
  54.0359 8.2 4
  55.0315 6.4 3
  56.0518 1.8 1
  57.0471 2.8 1
  66.0354 3.1 1
  67.0309 13.2 6
  68.0386 11.5 5
  69.0465 534.4 237
  70.0305 2.2 1
  72.0459 18.8 8
  73.0482 4.1 2
  75.0275 1.8 1
  77.04 1.6 1
  78.0353 1.4 1
  79.0304 4.7 2
  80.0143 3.2 1
  81.0459 15.5 7
  82.0172 3.1 1
  82.0294 1.8 1
  82.9989 6.8 3
  83.025 37.5 17
  93.0453 11.5 5
  94.0407 37.7 17
  95.0246 20.3 9
  96.0562 697 309
  97.0401 30.5 14
  101.0082 1.7 1
  106.0404 5.8 3
  107.0605 3 1
  108.0559 15.2 7
  109.0273 111.8 50
  110.0715 9.6 4
  113.0711 4.1 2
  115.003 3.3 1
  116.9999 1.6 1
  120.0555 20.5 9
  121.0509 10 4
  122.0349 30.9 14
  123.0552 7.2 3
  124.0506 2252 999
  134.0711 5.3 2
  135.0424 1.6 1
  136.0139 1.8 1
  137.082 10.5 5
  140.082 1.2 1
  147.0663 6.4 3
  148.0742 1.9 1
  149.0455 11.2 5
  150.0661 1.6 1
  152.0454 1.2 1
  153.0529 2.7 1
  163.0611 3.4 2
  166.0483 2.6 1
  181.0716 199.1 88
  225.0983 0.4 0
//