MassBank Record: MSBNK-BAFG-CSL2311094994
ACCESSION: MSBNK-BAFG-CSL2311094994
RECORD_TITLE: Moxidectin; LC-ESI-QTOF; MS2; 20 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Moxidectin
CH$COMPOUND_CLASS: Pharmaceutical; Insecticide
CH$FORMULA: C37H53NO8
CH$EXACT_MASS: 639.3771
CH$SMILES: CO\N=C\1C[C@]2(C[C@@H]3C[C@@H](C\C=C(/C)C[C@@H](C)/C=C/C=C/4CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)OC([C@H]1C)C(/C)=C/C(C)C
CH$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: INCHIKEY
YZBLFMPOMVTDJY-BFPKLJSTSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.457 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 640.3844
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-002b-0000943000-bf41b97bd6042c38eefc
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
164.1426 0.5 33
166.1606 0.4 26
196.1699 1.2 79
199.1123 1.3 86
218.1537 0.9 59
416.2592 3.6 238
418.274 1.1 72
434.266 1.5 99
435.2764 0.6 39
436.2879 1.5 99
448.2878 3.4 224
460.2505 0.8 52
466.2997 1.4 92
478.2617 5.3 350
479.2706 0.7 46
496.2691 6.8 449
497.2787 3 198
498.2868 13.1 866
510.2859 1.7 112
528.2965 15.1 999
528.3481 0.5 33
560.3754 1.4 92
590.357 0.8 52
622.3791 3.8 251
640.3855 11.3 747
//