MassBank Record: EQ364506



 Diaveridine; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ364506
RECORD_TITLE: Diaveridine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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$SPLASH: splash10-00e9-3930000000-09bf10150a3aba391750 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 52.0181 C3H2N+ 1 52.0182 -0.49 54.0338 C3H4N+ 1 54.0338 0.08 60.0556 CH6N3+ 1 60.0556 -0.23 65.0386 C5H5+ 1 65.0386 -0.41 68.0369 C3H4N2+ 1 68.0369 -0.14 69.0447 C3H5N2+ 1 69.0447 -1.08 70.04 C2H4N3+ 1 70.04 -0.34 72.0318 C2H4N2O+ 1 72.0318 0.08 77.0384 C6H5+ 1 77.0386 -1.77 79.029 C4H3N2+ 1 79.0291 -0.31 79.0542 C6H7+ 1 79.0542 -0.59 80.062 C6H8+ 1 80.0621 -0.52 81.0447 C4H5N2+ 1 81.0447 -0.18 83.0478 C3H5N3+ 1 83.0478 -0.34 86.0588 C2H6N4+ 1 86.0587 0.84 90.0464 C7H6+ 1 90.0464 -0.02 91.0543 C7H7+ 1 91.0542 0.59 94.0399 C4H4N3+ 1 94.04 -1.21 95.0492 C6H7O+ 1 95.0491 0.2 96.0556 C4H6N3+ 1 96.0556 -0.25 97.0635 C4H7N3+ 1 97.0634 0.74 102.0464 C8H6+ 1 102.0464 0.47 103.0542 C8H7+ 1 103.0542 0.13 105.0334 C7H5O+ 1 105.0335 -0.49 105.0448 C6H5N2+ 1 105.0447 0.53 106.04 C5H4N3+ 1 106.04 -0.03 107.0491 C7H7O+ 1 107.0491 -0.11 108.0569 C7H8O+ 1 108.057 -0.61 109.0284 C6H5O2+ 1 109.0284 -0.15 109.0509 C4H5N4+ 1 109.0509 0.53 110.0587 C4H6N4+ 1 110.0587 0.2 111.0665 C4H7N4+ 1 111.0665 -0.02 115.0543 C9H7+ 1 115.0542 0.55 116.0494 C8H6N+ 1 116.0495 -0.31 118.0651 C8H8N+ 1 118.0651 -0.47 120.081 C8H10N+ 1 120.0808 1.53 123.0665 C5H7N4+ 1 123.0665 -0.27 124.0516 C7H8O2+ 1 124.0519 -2.18 124.0744 C5H8N4+ 1 124.0743 0.26 128.0494 C9H6N+ 1 128.0495 -0.82 129.0572 C9H7N+ 1 129.0573 -0.62 130.0651 C9H8N+ 1 130.0651 0.11 131.0492 C9H7O+ 1 131.0491 0.14 131.0601 C8H7N2+ 1 131.0604 -1.94 132.0443 C8H6NO+ 1 132.0444 -1.06 132.0569 C9H8O+ 1 132.057 -0.5 133.0524 C8H7NO+ 1 133.0522 1.31 133.0648 C9H9O+ 1 133.0648 -0.09 133.0761 C8H9N2+ 1 133.076 0.64 134.0595 C8H8NO+ 1 134.06 -4.1 135.044 C8H7O2+ 1 135.0441 -0.27 136.0518 C8H8O2+ 1 136.0519 -0.52 140.0494 C10H6N+ 1 140.0495 -0.75 141.0572 C10H7N+ 1 141.0573 -0.43 142.0651 C10H8N+ 1 142.0651 -0.46 143.0604 C9H7N2+ 1 143.0604 0.25 144.0443 C9H6NO+ 1 144.0444 -0.42 144.0684 C9H8N2+ 1 144.0682 1.32 145.076 C9H9N2+ 1 145.076 0.11 146.06 C9H8NO+ 1 146.06 -0.14 146.0838 C9H10N2+ 1 146.0838 -0.27 147.0666 C7H7N4+ 1 147.0665 0.39 148.0393 C8H6NO2+ 1 148.0393 -0.24 148.075 C7H8N4+ 2 148.0743 4.07 150.0548 C8H8NO2+ 1 150.055 -1.23 151.0388 C8H7O3+ 1 151.039 -0.86 151.0754 C9H11O2+ 1 151.0754 0.09 155.0603 C10H7N2+ 1 155.0604 -0.35 156.0443 C10H6NO+ 1 156.0444 -0.39 157.0522 C10H7NO+ 1 157.0522 -0.16 157.0761 C10H9N2+ 1 157.076 0.22 158.0601 C10H8NO+ 1 158.06 0.31 158.0711 C9H8N3+ 1 158.0713 -1.35 159.0442 C10H7O2+ 1 159.0441 0.59 159.0676 C10H9NO+ 1 159.0679 -1.98 160.0745 C8H8N4+ 1 160.0743 0.83 160.0869 C9H10N3+ 1 160.0869 -0.34 161.0822 C8H9N4+ 1 161.0822 -0.08 162.0898 C8H10N4+ 1 162.09 -0.97 168.0556 C10H6N3+ 1 168.0556 -0.2 170.0599 C11H8NO+ 1 170.06 -0.71 170.0712 C10H8N3+ 1 170.0713 -0.2 171.0555 C10H7N2O+ 1 171.0553 0.94 171.0678 C11H9NO+ 1 171.0679 -0.15 171.079 C10H9N3+ 1 171.0791 -0.52 172.075 C9H8N4+ 2 172.0743 3.56 172.0869 C10H10N3+ 1 172.0869 -0.31 173.071 C10H9N2O+ 1 173.0709 0.06 173.0822 C9H9N4+ 1 173.0822 0.27 174.0548 C10H8NO2+ 1 174.055 -1 174.0786 C10H10N2O+ 1 174.0788 -1.06 174.09 C9H10N4+ 1 174.09 0.24 175.0867 C10H11N2O+ 1 175.0866 0.75 175.0979 C9H11N4+ 1 175.0978 0.61 176.0699 C8H8N4O+ 2 176.0693 3.57 182.0714 C11H8N3+ 1 182.0713 0.53 183.0554 C11H7N2O+ 1 183.0553 0.55 183.079 C11H9N3+ 1 183.0791 -0.32 184.0394 C11H6NO2+ 1 184.0393 0.57 184.0744 C10H8N4+ 1 184.0743 0.07 185.0822 C10H9N4+ 1 185.0822 0.15 186.0551 C11H8NO2+ 1 186.055 0.78 186.066 C10H8N3O+ 1 186.0662 -0.74 186.0903 C10H10N4+ 1 186.09 1.73 187.0978 C10H11N4+ 1 187.0978 0.04 188.0817 C10H10N3O+ 1 188.0818 -0.63 188.1057 C10H12N4+ 1 188.1056 0.17 197.082 C11H9N4+ 1 197.0822 -0.98 198.0663 C11H8N3O+ 1 198.0662 0.61 198.09 C11H10N4+ 1 198.09 -0.19 199.0502 C11H7N2O2+ 1 199.0502 -0.07 199.0742 C11H9N3O+ 1 199.074 0.74 199.0978 C11H11N4+ 1 199.0978 -0.06 200.0818 C11H10N3O+ 1 200.0818 0.01 200.1057 C11H12N4+ 1 200.1056 0.26 201.0658 C11H9N2O2+ 1 201.0659 -0.47 201.1136 C11H13N4+ 1 201.1135 0.83 203.0819 C11H11N2O2+ 1 203.0815 1.9 203.0926 C10H11N4O+ 1 203.0927 -0.43 213.0772 C11H9N4O+ 1 213.0771 0.53 214.0849 C11H10N4O+ 1 214.0849 0.18 215.0929 C11H11N4O+ 1 215.0927 0.57 216.1005 C11H12N4O+ 1 216.1006 -0.1 217.1085 C11H13N4O+ 1 217.1084 0.56 226.0615 C12H8N3O2+ 1 226.0611 1.89 227.0924 C12H11N4O+ 1 227.0927 -1.49 228.0769 C12H10N3O2+ 1 228.0768 0.73 229.1087 C12H13N4O+ 1 229.1084 1.32 230.0798 C11H10N4O2+ 1 230.0798 -0.2 231.0877 C11H11N4O2+ 1 231.0877 0.34 232.0956 C11H12N4O2+ 1 232.0955 0.62 243.0878 C12H11N4O2+ 1 243.0877 0.44 245.1034 C12H13N4O2+ 1 245.1033 0.36 PK$NUM_PEAK: 133 PK$PEAK: m/z int. rel.int. 52.0181 484871 3 54.0338 7800410.5 63 60.0556 1307862.2 10 65.0386 238515.5 1 68.0369 3154497.5 25 69.0447 262675.2 2 70.04 286186.2 2 72.0318 871773 7 77.0384 333764.3 2 79.029 1064461.2 8 79.0542 1509882.4 12 80.062 263865.7 2 81.0447 92445968 752 83.0478 1451446.8 11 86.0588 392056.2 3 90.0464 319678.4 2 91.0543 882643 7 94.0399 127972 1 95.0492 1656022 13 96.0556 758515.2 6 97.0635 130012.2 1 102.0464 127693.4 1 103.0542 2205916 17 105.0334 376745.5 3 105.0448 540411.8 4 106.04 6256366 50 107.0491 24046650 195 108.0569 627868.6 5 109.0284 122978.4 1 109.0509 1483851 12 110.0587 12398545 100 111.0665 5514849.5 44 115.0543 417059.1 3 116.0494 637200.3 5 118.0651 379570.1 3 120.081 136153.1 1 123.0665 122793232 999 124.0516 401284.4 3 124.0744 2117329 17 128.0494 1808815.5 14 129.0572 267700.7 2 130.0651 4105766.5 33 131.0492 6084684.5 49 131.0601 553864.3 4 132.0443 328059.7 2 132.0569 252863.2 2 133.0524 125166 1 133.0648 456988.7 3 133.0761 583199.9 4 134.0595 134050.7 1 135.044 8451164 68 136.0518 323117.6 2 140.0494 1315034.6 10 141.0572 283885.5 2 142.0651 274057.1 2 143.0604 382594.4 3 144.0443 726038.9 5 144.0684 134221.6 1 145.076 2134242.8 17 146.06 1244365.1 10 146.0838 219384 1 147.0666 337727.6 2 148.0393 452415.5 3 148.075 797160.9 6 150.0548 544647.6 4 151.0388 284411.9 2 151.0754 2400593.2 19 155.0603 1797836 14 156.0443 2531747 20 157.0522 317803.6 2 157.0761 502988.3 4 158.0601 7755419 63 158.0711 731089.2 5 159.0442 788754.2 6 159.0676 679825.6 5 160.0745 526372.6 4 160.0869 126843.8 1 161.0822 1988133.2 16 162.0898 280415.5 2 168.0556 494785.1 4 170.0599 292261.1 2 170.0712 2069771 16 171.0555 714875.2 5 171.0678 774522.1 6 171.079 661015.6 5 172.075 1124641.2 9 172.0869 3635817.8 29 173.071 3377896.8 27 173.0822 2334003 18 174.0548 467916.8 3 174.0786 360465.9 2 174.09 202167.9 1 175.0867 982665.1 7 175.0979 1366592.4 11 176.0699 1036828.6 8 182.0714 2349115.8 19 183.0554 1117588.4 9 183.079 380037.5 3 184.0394 760622.1 6 184.0744 230119.1 1 185.0822 1479909.1 12 186.0551 763681.4 6 186.066 643697.5 5 186.0903 476710.3 3 187.0978 15767350 128 188.0817 282456.8 2 188.1057 976616.1 7 197.082 426016.7 3 198.0663 1442257.5 11 198.09 307650.2 2 199.0502 249260.3 2 199.0742 1132040.5 9 199.0978 1806035.4 14 200.0818 4969529.5 40 200.1057 833139.6 6 201.0658 2061004.9 16 201.1136 534868.1 4 203.0819 404977.3 3 203.0926 5047899 41 213.0772 481903.4 3 214.0849 1030207.2 8 215.0929 9823201 79 216.1005 979140.4 7 217.1085 6825940.5 55 226.0615 764091.7 6 227.0924 261379 2 228.0769 844271.7 6 229.1087 797671.4 6 230.0798 352228.7 2 231.0877 356695.2 2 232.0956 327567.3 2 243.0878 12978753 105 245.1034 52488984 427 //