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
//
