ACCESSION: MSBNK-BAFG-CSL2311094992
RECORD_TITLE: Moxidectin; LC-ESI-QTOF; MS2; 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$SPLASH: splash10-0006-0000229000-26b71bc462cdad70694d
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  434.2651 0.5 9
  436.2766 0.6 11
  448.2828 0.8 15
  478.2557 1.1 21
  496.2682 3.3 63
  497.2641 0.6 11
  497.2865 0.6 11
  498.2834 4.6 89
  510.2793 1.2 23
  528.2948 14.7 284
  640.3818 51.6 999
//