MassBank Record: SM845402



 Bupirimate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM845402
RECORD_TITLE: Bupirimate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8454

CH$NAME: Bupirimate CH$NAME: [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H24N4O3S CH$EXACT_MASS: 316.15691 CH$SMILES: CCCCC1=C(C)N=C(NCC)N=C1OS(=O)(=O)N(C)C CH$IUPAC: InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16) CH$LINK: CAS 58694-46-5 CH$LINK: CHEBI 81952 CH$LINK: KEGG C18776 CH$LINK: PUBCHEM CID:38884 CH$LINK: INCHIKEY DSKJPMWIHSOYEA-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 35588
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.882 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 317.1639 MS$FOCUSED_ION: PRECURSOR_M/Z 317.1642 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-014i-0749000000-8723fc88e6a20dfd25d8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0543 C5H7+ 1 67.0542 1.52 69.0084 C2HN2O+ 1 69.0083 1.27 69.0449 C3H5N2+ 1 69.0447 1.92 70.0651 C4H8N+ 1 70.0651 0.07 71.0604 C3H7N2+ 1 71.0604 0.3 81.0699 C6H9+ 1 81.0699 0.84 82.0652 C5H8N+ 1 82.0651 1.08 84.0808 C5H10N+ 1 84.0808 0.31 86.0712 C3H8N3+ 1 86.0713 -0.35 93.0699 C7H9+ 1 93.0699 0.54 95.0603 C5H7N2+ 1 95.0604 -0.31 95.0855 C7H11+ 1 95.0855 -0.45 96.0444 C5H6NO+ 1 96.0444 -0.09 96.0807 C6H10N+ 1 96.0808 -0.89 97.0396 C4H5N2O+ 1 97.0396 -0.08 98.06 C5H8NO+ 1 98.06 -0.26 108.0114 C2H6NO2S+ 1 108.0114 -0.18 109.0759 C6H9N2+ 1 109.076 -0.72 110.06 C6H8NO+ 1 110.06 -0.38 110.0713 C5H8N3+ 1 110.0713 -0.2 110.0964 C7H12N+ 1 110.0964 -0.11 112.0506 C4H6N3O+ 1 112.0505 0.23 112.1121 C7H14N+ 1 112.1121 0.45 120.0807 C8H10N+ 1 120.0808 -0.39 122.0712 C6H8N3+ 1 122.0713 -0.82 122.0964 C8H12N+ 1 122.0964 -0.17 123.0554 C6H7N2O+ 1 123.0553 0.54 123.0917 C7H11N2+ 1 123.0917 -0.15 124.0632 C6H8N2O+ 1 124.0631 0.3 124.087 C6H10N3+ 2 124.0869 0.62 137.0947 C7H11N3+ 1 137.0947 -0.47 137.1072 C8H13N2+ 2 137.1073 -0.83 138.0661 C6H8N3O+ 1 138.0662 -0.68 138.0913 C8H12NO+ 2 138.0913 -0.16 138.1024 C7H12N3+ 1 138.1026 -1.07 139.0739 C6H9N3O+ 1 139.074 -0.47 139.123 C8H15N2+ 2 139.123 -0.11 140.1069 C8H14NO+ 2 140.107 -0.56 142.0975 C6H12N3O+ 1 142.0975 -0.18 148.0869 C8H10N3+ 2 148.0869 0.05 150.1026 C8H12N3+ 2 150.1026 0.01 151.074 C7H9N3O+ 1 151.074 -0.1 151.123 C9H15N2+ 3 151.123 0.23 152.0819 C7H10N3O+ 1 152.0818 0.33 153.0896 C7H11N3O+ 1 153.0897 -0.24 154.0974 C7H12N3O+ 1 154.0975 -0.42 164.0817 C8H10N3O+ 1 164.0818 -0.65 164.1183 C9H14N3+ 2 164.1182 0.42 165.0898 C8H11N3O+ 1 165.0897 0.77 165.1022 C9H13N2O+ 2 165.1022 -0.27 166.0975 C8H12N3O+ 1 166.0975 -0.04 167.1053 C8H13N3O+ 1 167.1053 -0.2 179.129 C9H15N4+ 2 179.1291 -0.67 180.1132 C9H14N3O+ 1 180.1131 0.06 180.1495 C10H18N3+ 2 180.1495 -0.24 181.1209 C9H15N3O+ 1 181.121 -0.34 182.1289 C9H16N3O+ 1 182.1288 0.52 191.1178 C11H15N2O+ 2 191.1179 -0.47 192.1494 C11H18N3+ 2 192.1495 -0.4 193.1335 C11H17N2O+ 2 193.1335 -0.03 194.1288 C10H16N3O+ 1 194.1288 0.24 196.1318 C9H16N4O+ 1 196.1319 -0.56 208.1444 C11H18N3O+ 1 208.1444 0 209.1522 C11H19N3O+ 1 209.1523 -0.12 210.16 C11H20N3O+ 1 210.1601 -0.24 224.1756 C12H22N3O+ 1 224.1757 -0.65 228.0804 C9H14N3O2S+ 2 228.0801 1.02 237.2073 C13H25N4+ 1 237.2074 -0.15 244.0753 C9H14N3O3S+ 1 244.075 0.92 253.2021 C13H25N4O+ 1 253.2023 -0.77 254.0957 C11H16N3O2S+ 1 254.0958 -0.13 262.0857 C9H16N3O4S+ 1 262.0856 0.45 272.1063 C11H18N3O3S+ 1 272.1063 -0.07 290.117 C11H20N3O4S+ 2 290.1169 0.18 317.1643 C13H25N4O3S+ 1 317.1642 0.2 PK$NUM_PEAK: 75 PK$PEAK: m/z int. rel.int. 67.0543 425877.4 1 69.0084 1185622.5 3 69.0449 521089.8 1 70.0651 889671.9 2 71.0604 1293570.1 3 81.0699 549761.8 1 82.0652 493282.7 1 84.0808 656918.1 1 86.0712 1426553.9 4 93.0699 545530.3 1 95.0603 1029743 2 95.0855 748363.1 2 96.0444 3856479.5 11 96.0807 1019756 2 97.0396 2256479.8 6 98.06 3509265.5 10 108.0114 79481056 228 109.0759 818584.5 2 110.06 473747.6 1 110.0713 567537.6 1 110.0964 2172013.5 6 112.0506 424788.8 1 112.1121 730242.6 2 120.0807 553324.4 1 122.0712 1066581.9 3 122.0964 392698.3 1 123.0554 465041.9 1 123.0917 441553.1 1 124.0632 349118.4 1 124.087 368742.2 1 137.0947 422053.2 1 137.1072 707559 2 138.0661 3804363.5 10 138.0913 906491.8 2 138.1024 1068574.5 3 139.0739 3807320.5 10 139.123 468339.2 1 140.1069 15319641 43 142.0975 587751.1 1 148.0869 2512127.5 7 150.1026 23803636 68 151.074 530188.8 1 151.123 2030653.8 5 152.0819 2437459.8 6 153.0896 994060.8 2 154.0974 984097.4 2 164.0817 761921.8 2 164.1183 380843.8 1 165.0898 5489432.5 15 165.1022 7185564 20 166.0975 88211728 253 167.1053 9139168 26 179.129 411137.2 1 180.1132 2348384.5 6 180.1495 4745555 13 181.1209 1472311.6 4 182.1289 2921367.5 8 191.1178 527273.9 1 192.1494 5644340 16 193.1335 6374478 18 194.1288 9307594 26 196.1318 580891.9 1 208.1444 36358660 104 209.1522 9172847 26 210.16 50745788 145 224.1756 3131304 8 228.0804 517268.7 1 237.2073 33546158 96 244.0753 914791.7 2 253.2021 477306.7 1 254.0957 1046518.2 3 262.0857 1956263.1 5 272.1063 35645888 102 290.117 1481907.8 4 317.1643 348139808 999 //