MassBank Record: EQ364505



 Diaveridine; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ364505
RECORD_TITLE: Diaveridine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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$SPLASH: splash10-006t-2790000000-ab3e3b797df56cd8589e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 52.0182 C3H2N+ 1 52.0182 0.09 54.0338 C3H4N+ 1 54.0338 -0.1 60.0556 CH6N3+ 1 60.0556 -0.06 68.0369 C3H4N2+ 1 68.0369 -0.29 72.0318 C2H4N2O+ 1 72.0318 -0.06 79.029 C4H3N2+ 1 79.0291 -0.69 79.0542 C6H7+ 1 79.0542 -0.21 81.0447 C4H5N2+ 1 81.0447 -0.18 83.0478 C3H5N3+ 1 83.0478 -0.34 86.0587 C2H6N4+ 1 86.0587 -0.2 91.0542 C7H7+ 1 91.0542 -0.51 95.0492 C6H7O+ 1 95.0491 0.72 96.0556 C4H6N3+ 1 96.0556 0.17 103.0542 C8H7+ 1 103.0542 -0.26 106.0399 C5H4N3+ 1 106.04 -0.32 107.0491 C7H7O+ 1 107.0491 -0.11 108.0569 C7H8O+ 1 108.057 -0.61 109.0509 C4H5N4+ 1 109.0509 0.43 110.0587 C4H6N4+ 1 110.0587 0.2 111.0665 C4H7N4+ 1 111.0665 0.07 123.0665 C5H7N4+ 1 123.0665 -0.27 124.0519 C7H8O2+ 1 124.0519 -0.25 124.0744 C5H8N4+ 1 124.0743 0.5 128.0494 C9H6N+ 1 128.0495 -0.82 130.0651 C9H8N+ 1 130.0651 -0.5 131.0493 C9H7O+ 1 131.0491 0.83 135.044 C8H7O2+ 1 135.0441 -0.41 136.0519 C8H8O2+ 1 136.0519 0.43 144.0445 C9H6NO+ 1 144.0444 0.41 145.0761 C9H9N2+ 1 145.076 0.38 146.0601 C9H8NO+ 1 146.06 0.41 150.0548 C8H8NO2+ 1 150.055 -1.03 151.0754 C9H11O2+ 1 151.0754 0.09 155.0606 C10H7N2+ 1 155.0604 1.2 156.0444 C10H6NO+ 1 156.0444 0.13 158.0601 C10H8NO+ 1 158.06 0.12 159.0679 C10H9NO+ 1 159.0679 0.03 161.0823 C8H9N4+ 1 161.0822 0.67 170.0601 C11H8NO+ 1 170.06 0.12 170.0714 C10H8N3+ 1 170.0713 1.04 171.0678 C11H9NO+ 1 171.0679 -0.15 171.0791 C10H9N3+ 1 171.0791 0.01 172.087 C10H10N3+ 1 172.0869 0.15 173.0711 C10H9N2O+ 1 173.0709 1.1 173.0822 C9H9N4+ 1 173.0822 0.45 175.0865 C10H11N2O+ 1 175.0866 -0.22 175.0979 C9H11N4+ 1 175.0978 0.56 182.0713 C11H8N3+ 1 182.0713 0.14 184.0394 C11H6NO2+ 1 184.0393 0.35 185.0821 C10H9N4+ 1 185.0822 -0.23 186.0547 C11H8NO2+ 1 186.055 -1.32 186.0659 C10H8N3O+ 1 186.0662 -1.5 187.0978 C10H11N4+ 1 187.0978 0.15 188.1057 C10H12N4+ 1 188.1056 0.06 198.0662 C11H8N3O+ 1 198.0662 0.16 199.0738 C11H9N3O+ 1 199.074 -0.82 199.0979 C11H11N4+ 1 199.0978 0.24 200.0819 C11H10N3O+ 1 200.0818 0.31 200.1057 C11H12N4+ 1 200.1056 0.21 201.066 C11H9N2O2+ 1 201.0659 0.73 201.1131 C11H13N4+ 1 201.1135 -1.65 202.086 C12H12NO2+ 1 202.0863 -1.36 203.082 C11H11N2O2+ 1 203.0815 2.34 203.0927 C10H11N4O+ 1 203.0927 -0.28 214.0848 C11H10N4O+ 1 214.0849 -0.76 215.0929 C11H11N4O+ 1 215.0927 0.71 216.1006 C11H12N4O+ 1 216.1006 0.36 217.1085 C11H13N4O+ 1 217.1084 0.56 226.0608 C12H8N3O2+ 1 226.0611 -1.16 227.0928 C12H11N4O+ 1 227.0927 0.19 228.0768 C12H10N3O2+ 1 228.0768 0.12 229.1084 C12H13N4O+ 1 229.1084 0.05 230.0798 C11H10N4O2+ 1 230.0798 -0.16 231.0878 C11H11N4O2+ 1 231.0877 0.73 232.0961 C11H12N4O2+ 1 232.0955 2.51 243.0878 C12H11N4O2+ 1 243.0877 0.44 245.1033 C12H13N4O2+ 1 245.1033 0.11 246.1114 C12H14N4O2+ 1 246.1111 1.11 261.135 C13H17N4O2+ 1 261.1346 1.49 PK$NUM_PEAK: 79 PK$PEAK: m/z int. rel.int. 52.0182 330626.2 1 54.0338 3087886.2 17 60.0556 720350.2 4 68.0369 805863 4 72.0318 530204.1 3 79.029 370499.3 2 79.0542 320334.1 1 81.0447 58830980 342 83.0478 236326.9 1 86.0587 242486.7 1 91.0542 422482 2 95.0492 509015.1 2 96.0556 341457.3 1 103.0542 337912.8 1 106.0399 2550158.2 14 107.0491 11335489 65 108.0569 362091.2 2 109.0509 521030.2 3 110.0587 9789577 56 111.0665 4742532 27 123.0665 135343440 787 124.0519 211753.6 1 124.0744 1383848.1 8 128.0494 244213.4 1 130.0651 655905.6 3 131.0493 1072990.9 6 135.044 7097835 41 136.0519 271363.3 1 144.0445 254274.6 1 145.0761 249962.7 1 146.0601 315298.7 1 150.0548 219559.6 1 151.0754 2637752 15 155.0606 237877.3 1 156.0444 610238.3 3 158.0601 3911066.2 22 159.0679 296878.7 1 161.0823 822010.9 4 170.0601 221225 1 170.0714 440374.8 2 171.0678 1649516.8 9 171.0791 265163.9 1 172.087 1564808.9 9 173.0711 1390825.5 8 173.0822 1989912.2 11 175.0865 507386.2 2 175.0979 502454.1 2 182.0713 1026347.6 5 184.0394 221478.3 1 185.0821 574584.2 3 186.0547 552561.8 3 186.0659 232763 1 187.0978 9306704 54 188.1057 2819304.2 16 198.0662 479617.9 2 199.0738 348970.9 2 199.0979 1397439.8 8 200.0819 3776725.5 21 200.1057 2037781.5 11 201.066 786939.5 4 201.1131 595102.3 3 202.086 310270.6 1 203.082 489769.3 2 203.0927 6381561 37 214.0848 360290.2 2 215.0929 8653258 50 216.1006 4918877.5 28 217.1085 23373848 136 226.0608 393963.3 2 227.0928 481958.9 2 228.0768 1684629.6 9 229.1084 2265545 13 230.0798 348119.3 2 231.0878 1714095.4 9 232.0961 661473.4 3 243.0878 12474746 72 245.1033 171669568 999 246.1114 530009.9 3 261.135 458562.2 2 //