ACCESSION: MSBNK-Athens_Univ-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 water:methanol 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
//
