MassBank Record: AU114403

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Moxidectin; LC-ESI-QTOF; MS2; CE: Ramp 28.5-42.8 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU114403
RECORD_TITLE: Moxidectin; LC-ESI-QTOF; MS2; CE: Ramp 28.5-42.8 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 1144

CH$NAME: Moxidectin CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C37H53NO8 CH$EXACT_MASS: 639.3771 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 28.5-42.8 eV AC$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 14.2 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$FOCUSED_ION: BASE_PEAK 60.0551 MS$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 1.8.1
PK$SPLASH: splash10-01pk-4942200000-94625c2deb1ae08f06e7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0483 C3H7O+ 1 59.0491 -13.91 60.0552 C3H8O+ 1 60.057 -28.91 99.0443 C5H7O2+ 1 99.0441 2.77 117.0912 C6H13O2+ 1 117.091 1.49 122.0961 C8H12N+ 1 122.0964 -2.26 123.1179 C9H15+ 1 123.1168 9.04 131.085 C10H11+ 1 131.0855 -4.32 133.0863 C6H13O3+ 2 133.0859 2.62 145.0642 C10H9O+ 1 145.0648 -4.08 150.0914 C9H12NO+ 2 150.0913 0.6 159.0829 C11H11O+ 2 159.0804 15.46 159.115 C12H15+ 1 159.1168 -11.61 161.1156 C8H17O3+ 2 161.1172 -9.81 164.1428 C11H18N+ 1 164.1434 -3.27 165.151 C11H19N+ 1 165.1512 -1.04 166.159 C11H20N+ 1 166.159 -0.46 171.1166 C13H15+ 1 171.1168 -1.15 175.1333 C9H19O3+ 2 175.1329 2.39 176.136 C9H20O3+ 1 176.1407 -26.89 177.1098 C8H17O4+ 2 177.1121 -12.9 199.1123 C14H15O+ 3 199.1117 3.06 200.1158 C6H18NO6+ 2 200.1129 14.62 204.1391 C13H18NO+ 2 204.1383 3.92 215.1063 C14H15O2+ 2 215.1067 -1.56 217.1226 C14H17O2+ 2 217.1223 1.31 218.1541 C14H20NO+ 2 218.1539 0.78 219.1622 C14H21NO+ 2 219.1618 2.03 283.2646 C18H35O2+ 1 283.2632 5.17 284.2694 C18H36O2+ 2 284.271 -5.42 311.2943 C20H39O2+ 1 311.2945 -0.38 337.2772 C24H35N+ 4 337.2764 2.37 338.2811 C21H38O3+ 4 338.2815 -1.32 339.29 C21H39O3+ 3 339.2894 1.79 341.3056 C21H41O3+ 3 341.305 1.72 416.2625 C21H38NO7+ 5 416.2643 -4.25 417.2643 C25H37O5+ 7 417.2636 1.7 418.2757 C28H36NO2+ 4 418.2741 3.84 436.283 C25H40O6+ 7 436.2819 2.43 448.2962 C30H40O3+ 8 448.2972 -2.11 478.2503 C33H34O3+ 8 478.2502 0.09 478.2654 C37H34+ 8 478.2655 -0.26 496.2783 C37H36O+ 8 496.2761 4.56 498.2914 C37H38O+ 7 498.2917 -0.54 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 59.0483 1192 372 60.0552 2652 827 99.0443 1688 526 117.0912 596 186 122.0961 308 96 123.1179 380 118 131.085 388 121 133.0863 976 304 145.0642 968 302 150.0914 400 124 159.0829 312 97 159.115 412 128 161.1156 360 112 164.1428 568 177 165.151 300 93 166.159 936 292 171.1166 776 242 175.1333 488 152 176.136 300 93 177.1098 572 178 199.1123 3200 999 200.1158 544 169 204.1391 304 94 215.1063 332 103 217.1226 332 103 218.1541 1508 470 219.1622 740 231 283.2646 2132 665 284.2694 472 147 311.2943 1012 315 337.2772 520 162 338.2811 392 122 339.29 744 232 341.3056 1004 313 416.2625 608 189 417.2643 308 96 418.2757 420 131 436.283 440 137 448.2962 376 117 478.2503 392 122 478.2654 476 148 496.2783 328 102 498.2914 500 156 //