ACCESSION: MSBNK-Athens_Univ-AU114401
RECORD_TITLE: Moxidectin; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 688.4451
MS$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$SPLASH: splash10-004j-0100791000-1119547c5f975ca1a715
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
196.1651 C9H24O4+ 3 196.1669 -9.18
478.2469 C33H34O3+ 9 478.2502 -6.93
496.2575 C33H36O4+ 7 496.2608 -6.64
497.2595 C32H35NO4+ 7 497.2561 6.86
498.2694 C32H36NO4+ 6 498.2639 11.05
499.2765 C32H37NO4+ 6 499.2717 9.64
510.2727 C34H38O4+ 6 510.2765 -7.33
528.2835 C34H40O5+ 6 528.287 -6.73
529.2886 C36[13]CH38NO2+ 1 529.2936 -9.45
640.3805 C37H54NO8+ 1 640.3844 -6.09
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
196.1651 548 216
478.2469 480 189
496.2575 928 367
497.2595 416 164
498.2694 1000 395
499.2765 368 145
510.2727 304 120
528.2835 2524 999
529.2886 832 329
640.3805 668 264
//
