MassBank Record: MSBNK-BAFG-CSL2311094990
ACCESSION: MSBNK-BAFG-CSL2311094990
RECORD_TITLE: Moxidectin; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-014j-0910600000-1414b71632c95f6d9c10
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
98.0595 1.2 386
107.0853 0.5 161
122.0942 0.7 225
127.1118 0.6 193
143.0829 1 322
145.0648 0.8 257
148.075 0.8 257
150.0923 0.4 128
159.0825 0.4 128
164.1423 0.8 257
166.1596 0.5 161
171.1163 1.8 580
190.118 0.4 128
199.1096 3.1 999
218.1533 1.9 612
219.1597 0.6 193
416.2614 2.1 676
418.2749 1.7 547
434.2656 0.8 257
448.2836 0.9 290
478.2569 1.3 418
496.2707 0.8 257
498.2777 1 322
560.3727 1 322
622.3813 0.9 290
//