MassBank Record: EQ364503



 Diaveridine; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ364503
RECORD_TITLE: Diaveridine; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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$SPLASH: splash10-01vk-0390000000-8d01e3942a0e853978e1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 54.0337 C3H4N+ 1 54.0338 -2.69 81.0447 C4H5N2+ 1 81.0447 -0.67 106.0399 C5H4N3+ 1 106.04 -0.32 123.0665 C5H7N4+ 1 123.0665 -0.51 124.0743 C5H8N4+ 1 124.0743 -0.63 151.0754 C9H11O2+ 1 151.0754 0.16 171.0679 C11H9NO+ 1 171.0679 0.38 200.0816 C11H10N3O+ 1 200.0818 -0.94 200.1054 C11H12N4+ 1 200.1056 -1.09 202.0863 C12H12NO2+ 1 202.0863 -0.02 215.0929 C11H11N4O+ 1 215.0927 0.57 216.1006 C11H12N4O+ 1 216.1006 0.22 217.1085 C11H13N4O+ 1 217.1084 0.33 228.0771 C12H10N3O2+ 1 228.0768 1.43 228.1003 C12H12N4O+ 1 228.1006 -1.11 229.0845 C12H11N3O2+ 1 229.0846 -0.34 229.1084 C12H13N4O+ 1 229.1084 0.23 230.1167 C12H14N4O+ 1 230.1162 2.12 231.0876 C11H11N4O2+ 1 231.0877 -0.14 245.1033 C12H13N4O2+ 1 245.1033 0.11 246.1112 C12H14N4O2+ 1 246.1111 0.13 261.1346 C13H17N4O2+ 1 261.1346 -0.01 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 54.0337 214124.8 1 81.0447 7327958.5 44 106.0399 269384.4 1 123.0665 158828048 962 124.0743 895898.4 5 151.0754 2913663.2 17 171.0679 613979.6 3 200.0816 256465.5 1 200.1054 610428.1 3 202.0863 2795883.5 16 215.0929 267142.4 1 216.1006 7111965.5 43 217.1085 25805730 156 228.0771 720796.6 4 228.1003 359612.5 2 229.0845 540753.4 3 229.1084 956409.5 5 230.1167 489418.9 2 231.0876 2704515.8 16 245.1033 164920768 999 246.1112 43553820 263 261.1346 162738672 985 //