ACCESSION: MSBNK-HBM4EU-HB002549
RECORD_TITLE: Etofylline; LC-ESI-QTOF; MS2; CE: 5 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$INSTRUMENT: 6610 QTOF Agilent
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$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$SPLASH: splash10-00c0-2940000000-96c30425ea22f3b3a0a7
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  54.018 276.9 11
  54.0474 51.7 2
  56.0496 104.1 4
  66.0286 80.7 3
  68.0465 287.2 12
  69.0395 2971.3 123
  72.0411 1951.1 80
  73.0499 482.1 20
  80.0458 76 3
  81.0418 277.2 11
  92.0579 361.9 15
  94.0396 667.3 28
  95.055 1186.6 49
  96.0526 3790.4 156
  106.0296 291.5 12
  110.0645 247.3 10
  113.0668 632.3 26
  120.0481 149.6 6
  122.0536 528.9 22
  124.0441 16602.5 685
  125.0476 766.3 32
  137.0731 388.6 16
  140.077 1924.5 79
  150.0609 443.4 18
  163.0869 459.6 19
  168.0676 2725.6 112
  169.0719 293.7 12
  181.0641 21361.7 881
  182.0649 1146 47
  207.0804 1408.8 58
  209.0233 459.7 19
  225.0983 24226.5 999
//