MassBank Record: HB002695

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Etofylline; ESI-QTOF; MS2; CE: 35eV; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: HB002695
RECORD_TITLE: Etofylline; ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$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$SPLASH: splash10-00e9-0900000000-96afea7a9f950fde0d14
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  69.0465 235.9 24
  72.046 41.4 4
  81.0711 7.4 1
  83.0251 23 2
  93.0457 9.3 1
  94.0407 15.6 2
  95.0611 15.4 2
  96.0563 742.8 75
  97.0403 34.5 3
  101.0089 6.8 1
  107.0607 5.3 1
  108.056 24 2
  109.0274 38.9 4
  110.0717 25 3
  113.0712 48 5
  120.0558 27.4 3
  121.0507 5.4 1
  122.0351 23.7 2
  123.0554 26.2 3
  124.0509 9938.4 999
  134.0713 15.4 2
  136.087 7.6 1
  137.0822 69.4 7
  140.0819 49.9 5
  148.0742 5.3 1
  149.0457 25.7 3
  150.0661 18.3 2
  153.0532 8.3 1
  163.0977 10.8 1
  166.0484 8.4 1
  168.0767 53.7 5
  181.0722 8543 859
  225.0983 126.6 13
//