MassBank Record: EQ364502



 Diaveridine; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ364502
RECORD_TITLE: Diaveridine; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Schymanski EDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Singer HDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3645

CH$NAME: Diaveridine CH$NAME: 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H16N4O2 CH$EXACT_MASS: 260.12733 CH$SMILES: COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC CH$IUPAC: InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 5355-16-8 CH$LINK: CHEBI 123115 CH$LINK: PUBCHEM 21453 CH$LINK: INCHIKEY LDBTVAXGKYIFHO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 20162
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 261.1339 MS$FOCUSED_ION: PRECURSOR_M/Z 261.1346 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 1.9.6
PK$SPLASH: splash10-03di-0090000000-6b2735b3dedf32f34448 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 123.0665 C5H7N4+ 1 123.0665 -0.35 151.0751 C9H11O2+ 1 151.0754 -2.03 217.1083 C11H13N4O+ 1 217.1084 -0.45 245.1032 C12H13N4O2+ 1 245.1033 -0.58 246.1111 C12H14N4O2+ 1 246.1111 0.05 261.1345 C13H17N4O2+ 1 261.1346 -0.39 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 123.0665 42244948 81 151.0751 781972.1 1 217.1083 1712330 3 245.1032 13813481 26 246.1111 17207760 33 261.1345 518268768 999 //