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
//