MassBank Record: AU105703

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Tylosin; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU105703
RECORD_TITLE: Tylosin; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.21
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 1057

CH$NAME: Tylosin CH$NAME: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C46H77NO17 CH$EXACT_MASS: 915.5191500 CH$SMILES: CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC CH$IUPAC: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 CH$LINK: CAS 1401-69-0 CH$LINK: CHEBI 17658 CH$LINK: KEGG D02490 CH$LINK: LIPIDMAPS LMPK04000004 CH$LINK: PUBCHEM CID:5280440 CH$LINK: INCHIKEY WBPYTXDJUQJLPQ-VMXQISHHSA-N CH$LINK: CHEMSPIDER 4444097
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 7.904 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$FOCUSED_ION: BASE_PEAK 313.125 MS$FOCUSED_ION: PRECURSOR_M/Z 916.5264 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: splash10-014i-0200000109-150384d589367bb7e4d2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 127.0764 C7H11O2+ 1 127.0754 8.34 132.1033 C6H14NO2+ 1 132.1019 10.42 145.0862 C7H13O3+ 2 145.0859 2.18 156.1023 C8H14NO2+ 2 156.1019 2.25 174.1134 C8H16NO3+ 2 174.1125 5.33 175.1171 C5H19O6+ 2 175.1176 -2.7 276.1857 C6H30NO10+ 4 276.1864 -2.61 318.1941 C5H34O14+ 5 318.1943 -0.57 319.1947 C12H31O9+ 7 319.1963 -4.94 319.2031 C5H35O14+ 6 319.2021 3.18 407.2477 C16H39O11+ 7 407.2487 -2.33 772.4558 C40H68O14+ 7 772.4604 -5.95 773.4618 C39[13]CH68O14+ 1 773.4643 -3.18 774.4645 C39H68NO14+ 7 774.4634 1.38 916.5393 C46H78NO17+ 1 916.5264 14.07 917.5431 C45[13]CH78NO17+ 1 917.5303 13.91 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 127.0764 636 22 132.1033 640 22 145.0862 1396 49 156.1023 300 10 174.1134 9004 319 175.1171 888 31 276.1857 384 13 318.1941 2984 105 319.1947 348 12 319.2031 440 15 407.2477 748 26 772.4558 3836 136 773.4618 1540 54 774.4645 548 19 916.5393 28124 999 917.5431 15092 536 //