MassBank Record: AU105503

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Tiamulin; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU105503
RECORD_TITLE: Tiamulin; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.20
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 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: 493.3225800 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: CHEBI 44137 CH$LINK: KEGG D06127 CH$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 30 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$CHROMATOGRAPHY: RETENTION_TIME 7.863 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 494.334 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: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0006-0900000000-330cc01e25deade8bdcb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.0166 C4H7O2S+ 1 119.0161 4.2 133.1019 C10H13+ 2 133.1012 5.38 147.1177 C11H15+ 2 147.1168 5.83 149.0969 C10H13O+ 2 149.0961 5.18 159.1175 C12H15+ 2 159.1168 4.12 161.1331 C12H17+ 2 161.1325 4.08 163.1127 C11H15O+ 2 163.1117 5.79 173.1331 C13H17+ 2 173.1325 3.84 175.1129 C12H15O+ 2 175.1117 6.34 175.1489 C13H19+ 2 175.1481 4.58 177.1283 C12H17O+ 2 177.1274 4.97 187.1489 C14H19+ 2 187.1481 4.04 192.1069 C8H18NO2S+ 1 192.1053 8.41 193.1099 C7[13]CH18NO2S+ 1 193.1092 3.74 194.1028 C8H18NO2[34]S+ 1 194.1016 6.31 203.1443 C14H19O+ 2 203.143 6.12 211.1492 C16H19+ 2 211.1481 5 221.1552 C14H21O2+ 2 221.1536 7.28 227.1809 C17H23+ 2 227.1794 6.52 229.1966 C17H25+ 2 229.1951 6.64 245.1925 C14H29OS+ 3 245.1934 -3.45 257.2281 C19H29+ 2 257.2264 6.53 267.2126 C17H31S+ 3 267.2141 -5.43 285.2236 C17H33OS+ 3 285.2247 -3.66 286.2267 C16[13]CH33OS+ 1 286.2286 -6.47 303.2338 C17H35O2S+ 3 303.2352 -4.73 494.334 C28H48NO4S+ 1 494.3299 8.39 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 119.0166 39612 18 133.1019 15408 7 147.1177 13992 6 149.0969 15180 7 159.1175 11276 5 161.1331 12004 5 163.1127 58528 28 173.1331 14660 7 175.1129 14584 6 175.1489 16224 7 177.1283 21852 10 187.1489 14580 6 192.1069 2086156 999 193.1099 136820 65 194.1028 47796 22 203.1443 14708 7 211.1492 11440 5 221.1552 20848 9 227.1809 16152 7 229.1966 13600 6 245.1925 43376 20 257.2281 15136 7 267.2126 32456 15 285.2236 56576 27 286.2267 12684 6 303.2338 27640 13 494.334 23840 11 //