MassBank Record: MSBNK-BAFG-CSL2311093918
ACCESSION: MSBNK-BAFG-CSL2311093918
RECORD_TITLE: Emamectin; LC-ESI-QTOF; MS2; 50 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$NAME: Emamectin
CH$COMPOUND_CLASS: Pharmaceutical; Insecticide
CH$FORMULA: C49H75NO13
CH$EXACT_MASS: 885.5238
CH$SMILES: C/C([C@](O[C@H]1C[C@H](OC)[C@](O[C@@H]2O[C@H](C)[C@@H](NC)[C@H](OC)C2)([H])[C@H](C)O1)([H])[C@@H](C)/C=C/C=C(CO3)/[C@@]([C@@]3([H])[C@H](O)C(C)=C4)(O)[C@@H]4C(O5)=O)=C\C[C@@H]6C[C@H]5C[C@]7(C=C[C@H](C)[C@]([C@@H](C)CC)([H])O7)O6
CH$IUPAC: InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31+,32-,34+,35-,36-,37+,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1
CH$LINK: CAS
119791-41-2
CH$LINK: INCHIKEY
CXEGAUYXQAKHKJ-FYOMLGFFSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 11.594 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 886.5311
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: splash10-0a4i-1900000020-ffb7f271932df5830ad3
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
82.0688 82.9 137
126.0924 73.6 121
158.1184 603.5 999
221.1526 12.7 21
226.1438 10.7 17
270.1697 18.3 30
302.1974 53.7 88
810.478 8.5 14
854.5041 15.6 25
868.5194 11.8 19
886.5337 167.5 277
//