MassBank Record: EQ364504



 Diaveridine; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ364504
RECORD_TITLE: Diaveridine; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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$SPLASH: splash10-006t-0490000000-d6e45039737c428783df PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 54.0338 C3H4N+ 1 54.0338 -0.84 81.0447 C4H5N2+ 1 81.0447 -0.43 106.0398 C5H4N3+ 1 106.04 -1.83 107.0491 C7H7O+ 1 107.0491 -0.29 110.0586 C4H6N4+ 1 110.0587 -0.52 111.0666 C4H7N4+ 1 111.0665 0.43 123.0665 C5H7N4+ 1 123.0665 -0.59 124.0744 C5H8N4+ 1 124.0743 0.18 135.044 C8H7O2+ 1 135.0441 -0.56 151.0754 C9H11O2+ 1 151.0754 0.09 158.0597 C10H8NO+ 1 158.06 -1.9 161.082 C8H9N4+ 1 161.0822 -0.89 171.0678 C11H9NO+ 1 171.0679 -0.21 173.0822 C9H9N4+ 1 173.0822 0.04 175.0752 C11H11O2+ 1 175.0754 -0.83 187.0627 C11H9NO2+ 1 187.0628 -0.48 187.0978 C10H11N4+ 1 187.0978 -0.34 188.1057 C10H12N4+ 1 188.1056 0.06 199.0983 C11H11N4+ 2 199.0978 2.6 200.0821 C11H10N3O+ 1 200.0818 1.06 200.1054 C11H12N4+ 1 200.1056 -1.04 202.086 C12H12NO2+ 1 202.0863 -1.21 203.0822 C11H11N2O2+ 1 203.0815 3.62 203.0925 C10H11N4O+ 1 203.0927 -1.17 212.082 C12H10N3O+ 1 212.0818 0.62 215.0928 C11H11N4O+ 1 215.0927 0.15 216.1006 C11H12N4O+ 1 216.1006 0.22 217.1085 C11H13N4O+ 1 217.1084 0.29 227.0928 C12H11N4O+ 1 227.0927 0.19 228.0772 C12H10N3O2+ 1 228.0768 1.83 229.0844 C12H11N3O2+ 1 229.0846 -0.78 229.1084 C12H13N4O+ 1 229.1084 0.05 230.1167 C12H14N4O+ 1 230.1162 2.12 231.0877 C11H11N4O2+ 1 231.0877 0.21 232.096 C11H12N4O2+ 1 232.0955 2.34 243.0877 C12H11N4O2+ 1 243.0877 0.03 245.1033 C12H13N4O2+ 1 245.1033 -0.21 246.1111 C12H14N4O2+ 1 246.1111 -0.23 261.1346 C13H17N4O2+ 1 261.1346 0.11 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 54.0338 950522.8 3 81.0447 29176524 110 106.0398 1224733.5 4 107.0491 1781710.8 6 110.0586 2982735.5 11 111.0666 1134630.6 4 123.0665 142082512 540 124.0744 1019572.6 3 135.044 1249023.9 4 151.0754 2727700.8 10 158.0597 266988.2 1 161.082 267376.9 1 171.0678 1694072.2 6 173.0822 695422.8 2 175.0752 264792.3 1 187.0627 292678.9 1 187.0978 2285121.2 8 188.1057 2565505.8 9 199.0983 480998.2 1 200.0821 845284 3 200.1054 2503060.2 9 202.086 1441319.9 5 203.0822 269591.8 1 203.0925 2988994.2 11 212.082 267674 1 215.0928 3480491.5 13 216.1006 13244101 50 217.1085 42033800 159 227.0928 312289.5 1 228.0772 1310332.9 4 229.0844 284637 1 229.1084 2144852.5 8 230.1167 274117.4 1 231.0877 4344642.5 16 232.096 613562.8 2 243.0877 2417939.8 9 245.1033 262597424 999 246.1111 8426990 32 261.1346 12308573 46 //