MassBank Record: HB002697

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Etofylline; ESI-QTOF; MS2; CE: 45eV; R=15000; [M+H]+

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

ACCESSION: HB002697
RECORD_TITLE: Etofylline; ESI-QTOF; MS2; CE: 45eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$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$SPLASH: splash10-00di-2900000000-44e02fb548457531aa48
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  54.0364 6.5 1
  55.0315 5.6 1
  67.0308 9.5 2
  68.0387 8.8 2
  69.0466 534.7 106
  72.046 28.8 6
  73.0482 4.2 1
  79.0303 4.2 1
  80.0144 2.9 1
  81.0459 14.4 3
  83.0251 41.5 8
  93.0455 13.3 3
  94.0408 33.9 7
  95.0247 21.1 4
  96.0563 961.2 191
  97.0402 42.1 8
  101.009 2.7 1
  106.0403 5.6 1
  107.0607 4.3 1
  108.0561 21.5 4
  109.0274 96.6 19
  110.0716 16.7 3
  113.0712 11.6 2
  120.0558 25.9 5
  121.0509 9.7 2
  122.0351 34.1 7
  123.0554 13.7 3
  124.0508 5033.8 999
  134.0712 9 2
  136.0867 2.7 1
  137.0822 26 5
  140.0818 6.1 1
  147.0665 6.7 1
  148.0741 3.7 1
  149.0456 19.4 4
  150.0659 5.6 1
  153.053 4.9 1
  163.0613 6.5 1
  166.0484 4.6 1
  168.0767 4 1
  181.0718 826.1 164
  225.0983 2.4 0
//