ACCESSION: MSBNK-HBM4EU-HB001048
RECORD_TITLE: Etofylline; LC-ESI-ITFT; MS2; CE: 145%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
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-dimethylpurine-2,6-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H12N4O3
CH$EXACT_MASS: 224.0909
CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCO
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$LINK: CHEBI
94764
CH$LINK: KEGG
D07933
CH$LINK: PUBCHEM
CID:1892
CH$LINK: INCHIKEY
NWPRCRWQMGIBOT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
1820
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 145% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.606 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 225.0981
MS$FOCUSED_ION: PRECURSOR_M/Z 225.0982
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1
PK$SPLASH: splash10-014i-9200000000-ac41e767d265a686c565
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.021 C2H2N2+ 1 54.0212 -4.52
54.0336 C3H4N+ 1 54.0338 -4.78
55.0288 C2H3N2+ 1 55.0291 -4.41
67.0289 C3H3N2+ 1 67.0291 -2.54
68.0367 C3H4N2+ 1 68.0369 -2.53
69.0446 C3H5N2+ 1 69.0447 -2.51
81.0446 C4H5N2+ 1 81.0447 -1.52
82.016 C3H2N2O+ 1 82.0162 -1.83
83.024 C3H3N2O+ 1 83.024 0.62
94.04 C4H4N3+ 1 94.04 0.02
95.0239 C4H3N2O+ 1 95.024 -1.03
96.0556 C4H6N3+ 1 96.0556 -0.19
109.027 C4H3N3O+ 1 109.0271 -0.32
124.0505 C5H6N3O+ 1 124.0505 -0.28
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
54.021 5715.2 41
54.0336 1790.7 12
55.0288 2563.6 18
67.0289 7924 57
68.0367 5499.5 39
69.0446 138383.3 999
81.0446 4357.2 31
82.016 1969.9 14
83.024 3115.7 22
94.04 4904.2 35
95.0239 3831.1 27
96.0556 31527.9 227
109.027 29175.8 210
124.0505 23553.9 170
//
