MassBank Record: AU114402

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Moxidectin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU114402
RECORD_TITLE: Moxidectin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.09.23
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1144

CH$NAME: Moxidectin CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C37H53NO8 CH$EXACT_MASS: 639.3771177 CH$SMILES: C[C@@H]\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N\OC)/[C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(/C(=C/C=C1)/CO5)O)O)C)/C CH$IUPAC: InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1 CH$LINK: CAS 113507-06-5 CH$LINK: PUBCHEM CID:9832912 CH$LINK: INCHIKEY YZBLFMPOMVTDJY-LSGXYNIPSA-N CH$LINK: CHEMSPIDER 22901017
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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 14.1 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$FOCUSED_ION: BASE_PEAK 688.4441 MS$FOCUSED_ION: PRECURSOR_M/Z 640.3844 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 2.0.2
PK$SPLASH: splash10-0002-0300910000-54b87499b55acd42efd7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 164.1388 C8H20O3+ 3 164.1407 -11.44 166.1532 C8H22O3+ 3 166.1563 -18.65 196.1637 C9H24O4+ 2 196.1669 -16.16 199.105 C6H17NO6+ 3 199.105 -0.15 200.1072 C13H14NO+ 3 200.107 0.82 416.2501 C32H32+ 8 416.2499 0.68 417.2572 C32H33+ 8 417.2577 -1.2 418.264 C32H34+ 8 418.2655 -3.68 434.2619 C32H34O+ 7 434.2604 3.53 448.2757 C33H36O+ 7 448.2761 -0.87 478.2452 C25H36NO8+ 8 478.2435 3.36 496.2566 C33H36O4+ 7 496.2608 -8.52 497.2676 C33H37O4+ 6 497.2686 -2.05 498.2723 C33H38O4+ 7 498.2765 -8.37 499.2738 C32H37NO4+ 7 499.2717 4.25 528.2814 C34H40O5+ 6 528.287 -10.73 529.2869 C33H39NO5+ 7 529.2823 8.75 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 164.1388 300 231 166.1532 468 361 196.1637 572 442 199.105 1280 989 200.1072 352 272 416.2501 900 695 417.2572 328 253 418.264 384 296 434.2619 440 340 448.2757 552 426 478.2452 656 507 496.2566 824 637 497.2676 588 454 498.2723 1292 999 499.2738 532 411 528.2814 968 748 529.2869 424 327 //