ACCESSION: MSBNK-HBM4EU-HB001046
RECORD_TITLE: Etofylline; LC-ESI-ITFT; MS2; CE: 135%; 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 135% (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-9300000000-0750699d29d5382625f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.021 C2H2N2+ 1 54.0212 -4.31
54.0336 C3H4N+ 1 54.0338 -3.87
55.0289 C2H3N2+ 1 55.0291 -3.09
67.029 C3H3N2+ 1 67.0291 -1.52
68.0367 C3H4N2+ 1 68.0369 -2.3
69.0446 C3H5N2+ 1 69.0447 -1.85
81.0447 C4H5N2+ 1 81.0447 -0.11
82.0161 C3H2N2O+ 1 82.0162 -0.9
83.024 C3H3N2O+ 1 83.024 0.44
94.04 C4H4N3+ 1 94.04 0.18
95.0241 C4H3N2O+ 1 95.024 0.82
96.0557 C4H6N3+ 1 96.0556 0.29
109.0271 C4H3N3O+ 1 109.0271 0.31
124.0506 C5H6N3O+ 1 124.0505 0.33
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
54.021 5642.7 29
54.0336 2561.8 13
55.0289 2772.7 14
67.029 7898.9 41
68.0367 4951.3 25
69.0446 192082.8 999
81.0447 6518 33
82.0161 2276.9 11
83.024 6768.1 35
94.04 6690.1 34
95.0241 4471.2 23
96.0557 64577.8 335
109.0271 38848.1 202
124.0506 66732.1 347
//
