MassBank Record: AU105501

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Tiamulin; LC-ESI-QTOF; MS2; CE: Ramp 25.5-38.2 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU105501
RECORD_TITLE: Tiamulin; LC-ESI-QTOF; MS2; CE: Ramp 25.5-38.2 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1055

CH$NAME: Tiamulin CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C28H47NO4S CH$EXACT_MASS: 493.3226 CH$SMILES: CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CC[C@H]([C@@]1([C@@H]2C(=O)CC3)C)C)C)O)(C)C=C CH$IUPAC: InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1 CH$LINK: CAS 55297-95-5 CH$LINK: KEGG C12065 CH$LINK: PUBCHEM CID:656958 CH$LINK: INCHIKEY UURAUHCOJAIIRQ-QGLSALSOSA-N CH$LINK: CHEMSPIDER 571196 CH$LINK: COMPTOX DTXSID2046701
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 25.5-38.2 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 7.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 494.3339 MS$FOCUSED_ION: PRECURSOR_M/Z 494.3299 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1
PK$SPLASH: splash10-0006-1910000000-dcba10789dcdb073f414 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0537 C4H7+ 1 55.0542 -9.93 69.0693 C5H9+ 1 69.0699 -8.93 73.0102 C3H5S+ 2 73.0106 -6.4 74.0959 C4H12N+ 1 74.0964 -6.69 79.0538 C6H7+ 1 79.0542 -5.9 81.0695 C6H9+ 1 81.0699 -5.14 83.085 C6H11+ 1 83.0855 -6.94 89.0594 C4H9O2+ 1 89.0597 -3.21 93.0698 C7H9+ 2 93.0699 -1.25 95.0856 C7H11+ 2 95.0855 0.77 97.0649 C6H9O+ 2 97.0648 1.33 97.1011 C7H13+ 1 97.1012 -0.59 99.0444 C5H7O2+ 2 99.0441 3.78 100.1124 C6H14N+ 1 100.1121 3.34 105.0703 C8H9+ 2 105.0699 4.12 107.0866 C8H11+ 2 107.0855 9.84 109.0664 C7H9O+ 2 109.0648 14.38 109.1025 C8H13+ 2 109.1012 12.04 119.0169 C4H7O2S+ 3 119.0161 6.5 119.086 C9H11+ 2 119.0855 3.81 120.0194 C7H4O2+ 2 120.0206 -9.75 121.1017 C9H13+ 2 121.1012 4.57 123.1172 C9H15+ 2 123.1168 3.03 133.1015 C10H13+ 2 133.1012 2.5 135.1169 C10H15+ 2 135.1168 0.62 145.1011 C11H13+ 2 145.1012 -0.53 147.1172 C11H15+ 2 147.1168 2.54 149.0962 C10H13O+ 2 149.0961 0.8 149.1326 C11H17+ 2 149.1325 1.03 157.101 C12H13+ 2 157.1012 -1.13 159.1171 C12H15+ 2 159.1168 1.53 161.0959 C11H13O+ 2 161.0961 -1.37 161.1327 C12H17+ 2 161.1325 1.38 163.1119 C11H15O+ 2 163.1117 0.67 163.1481 C12H19+ 2 163.1481 -0.35 164.1152 C11H16O+ 2 164.1196 -26.54 165.127 C11H17O+ 2 165.1274 -2.31 171.1169 C13H15+ 2 171.1168 0.19 173.1327 C13H17+ 2 173.1325 1 175.112 C12H15O+ 2 175.1117 1.53 175.1488 C13H19+ 2 175.1481 3.79 177.1278 C12H17O+ 2 177.1274 2.36 185.133 C14H17+ 2 185.1325 2.77 187.1484 C14H19+ 2 187.1481 1.67 189.1273 C13H17O+ 2 189.1274 -0.43 191.1433 C13H19O+ 2 191.143 1.61 192.1062 C8H18NO2S+ 2 192.1053 4.76 193.1089 C11H15NO2+ 3 193.1097 -4.14 194.1022 C11H16NS+ 4 194.0998 12.33 197.1327 C15H17+ 2 197.1325 0.98 199.1487 C15H19+ 2 199.1481 2.78 201.1649 C15H21+ 3 201.1638 5.78 203.1437 C14H19O+ 3 203.143 3.39 211.1491 C16H19+ 3 211.1481 4.8 213.1647 C16H21+ 3 213.1638 4.24 215.1432 C15H19O+ 3 215.143 0.78 215.1802 C16H23+ 3 215.1794 3.64 217.1606 C12H25OS+ 3 217.1621 -6.6 221.1544 C14H21O2+ 3 221.1536 3.41 227.1802 C17H23+ 3 227.1794 3.23 229.1595 C16H21O+ 3 229.1587 3.57 229.1965 C17H25+ 3 229.1951 6.25 233.1544 C15H21O2+ 3 233.1536 3.4 245.1914 C17H25O+ 3 245.19 5.7 246.1947 C17H26O+ 4 246.1978 -12.46 257.2276 C19H29+ 3 257.2264 4.95 267.2124 C20H27+ 4 267.2107 6.15 268.2157 C20H28+ 5 268.2186 -10.71 285.2232 C17H33OS+ 5 285.2247 -5.09 286.2267 C20H30O+ 5 286.2291 -8.48 303.234 C17H35O2S+ 4 303.2352 -4.02 304.2371 C20H32O2+ 5 304.2397 -8.55 494.3338 C28H48NO4S+ 1 494.3299 8.02 495.3371 C27H47N2O4S+ 1 495.3251 24.22 496.3382 C27H48N2O4S+ 3 496.3329 10.58 PK$NUM_PEAK: 75 PK$PEAK: m/z int. rel.int. 55.0537 5600 5 69.0693 6644 6 73.0102 21612 20 74.0959 65752 61 79.0538 6700 6 81.0695 65064 60 83.085 8756 8 89.0594 8400 7 93.0698 12420 11 95.0856 33908 31 97.0649 5616 5 97.1011 8368 7 99.0444 10280 9 100.1124 8264 7 105.0703 9600 8 107.0866 17812 16 109.0664 5412 5 109.1025 16076 14 119.0169 174796 162 119.086 19512 18 120.0194 6476 6 121.1017 15216 14 123.1172 7224 6 133.1015 23524 21 135.1169 8104 7 145.1011 12088 11 147.1172 17504 16 149.0962 18264 17 149.1326 9428 8 157.101 6624 6 159.1171 13664 12 161.0959 7096 6 161.1327 10608 9 163.1119 69168 64 163.1481 6856 6 164.1152 6636 6 165.127 5940 5 171.1169 7192 6 173.1327 15688 14 175.112 16952 15 175.1488 13536 12 177.1278 19564 18 185.133 9712 9 187.1484 11892 11 189.1273 6968 6 191.1433 6404 5 192.1062 1072972 999 193.1089 113864 106 194.1022 40212 37 197.1327 7480 6 199.1487 6548 6 201.1649 9032 8 203.1437 14820 13 211.1491 10748 10 213.1647 6056 5 215.1432 7480 6 215.1802 6932 6 217.1606 6592 6 221.1544 13820 12 227.1802 15888 14 229.1595 7348 6 229.1965 10256 9 233.1544 6912 6 245.1914 39404 36 246.1947 6500 6 257.2276 13376 12 267.2124 34568 32 268.2157 5748 5 285.2232 50804 47 286.2267 10360 9 303.234 31028 28 304.2371 6336 5 494.3338 90768 84 495.3371 35608 33 496.3382 6728 6 //