MassBank Record: AU105603

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Tilmicosin; LC-ESI-QTOF; MS2; CE: Ramp 33.3-49.9 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU105603
RECORD_TITLE: Tilmicosin; LC-ESI-QTOF; MS2; CE: Ramp 33.3-49.9 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 1056

CH$NAME: Tilmicosin CH$NAME: (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C46H80N2O13 CH$EXACT_MASS: 868.5660 CH$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)N(C)C)O)CCN3C[C@@H](C[C@@H](C3)C)C)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC CH$IUPAC: InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19+/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1 CH$LINK: CAS 108050-54-0 CH$LINK: PUBCHEM CID:5282521 CH$LINK: INCHIKEY JTSDBFGMPLKDCD-XVFHVFLVSA-N CH$LINK: CHEMSPIDER 4445656 CH$LINK: COMPTOX DTXSID5046011
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 33.3-49.9 eV AC$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 6.8 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$FOCUSED_ION: BASE_PEAK 260.1658 MS$FOCUSED_ION: PRECURSOR_M/Z 869.5733 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$SPLASH: splash10-00xr-0500001090-9d3af792a704a0a92056 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0648 C3H8N+ 1 58.0651 -5.26 84.0804 C5H10N+ 1 84.0808 -4.23 88.0752 C4H10NO+ 1 88.0757 -5.34 98.0967 C6H12N+ 1 98.0964 2.8 100.0774 C5H10NO+ 1 100.0757 16.68 114.0928 C6H12NO+ 1 114.0913 12.53 115.0982 C6H13NO+ 1 115.0992 -8.47 116.0708 C5H10NO2+ 1 116.0706 1.68 126.0911 C7H12NO+ 1 126.0913 -2.07 126.1278 C8H16N+ 1 126.1277 0.27 132.1021 C6H14NO2+ 1 132.1019 1.85 133.105 C10H13+ 2 133.1012 28.57 156.1017 C8H14NO2+ 1 156.1019 -1.51 174.113 C8H16NO3+ 2 174.1125 3.1 175.1159 C12H15O+ 2 175.1117 23.69 176.1186 C12H16O+ 2 176.1196 -5.32 504.3709 C33H48N2O2+ 13 504.371 -0.34 522.3857 C38H50O+ 13 522.3856 0.06 678.4622 C41H62N2O6+ 19 678.4602 2.83 679.4653 C38H65NO9+ 17 679.4654 -0.14 695.4879 C43H67O7+ 18 695.4881 -0.35 696.4735 C46H64O5+ 18 696.4748 -1.92 697.4782 C41H65N2O7+ 18 697.4786 -0.66 698.4784 C45H64NO5+ 18 698.4779 0.67 738.4955 C44H68NO8+ 14 738.4939 2.17 869.5834 C46H81N2O13+ 1 869.5733 11.62 870.5847 C45H80N3O13+ 3 870.5686 18.53 871.5915 C45H81N3O13+ 3 871.5764 17.32 872.5931 C44H80N4O13+ 2 872.5716 24.56 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 58.0648 552 8 84.0804 416 6 88.0752 1076 16 98.0967 668 10 100.0774 424 6 114.0928 424 6 115.0982 480 7 116.0708 1192 18 126.0911 412 6 126.1278 980 15 132.1021 7500 116 133.105 412 6 156.1017 3604 56 174.113 44020 684 175.1159 4056 63 176.1186 420 6 504.3709 336 5 522.3857 384 5 678.4622 932 14 679.4653 644 10 695.4879 356 5 696.4735 12136 188 697.4782 4584 71 698.4784 1540 23 738.4955 484 7 869.5834 64228 999 870.5847 29408 457 871.5915 7860 122 872.5931 1680 26 //