MassBank Record: AU105506

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Tiamulin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU105506
RECORD_TITLE: Tiamulin; LC-ESI-QTOF; MS2; CE: 10 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 10 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$CHROMATOGRAPHY: RETENTION_TIME 7.897 min AC$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 494.333 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$SPLASH: splash10-0006-0000900000-93e5960b0d906f842e50 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 192.1061 C8H18NO2S+ 2 192.1053 4.32 193.109 C7[13]CH18NO2S+ 1 193.1092 -0.83 494.3339 C28H48NO4S+ 1 494.3299 8.21 495.3369 C27[13]CH48NO4S+ 1 495.3338 6.24 496.3358 C26[13]C2H48NO4S+ 1 496.3371 -2.71 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 192.1061 61440 59 193.109 5196 5 494.3339 1027088 999 495.3369 278832 271 496.3358 58240 56 //