MassBank Record: MSBNK-BAFG-CSL2311093912
ACCESSION: MSBNK-BAFG-CSL2311093912
RECORD_TITLE: Emamectin; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-053r-9800000000-57a14205322e21482c38
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
58.0711 21 81
67.0461 6.3 24
80.0521 4.9 19
82.0692 256.2 999
91.0553 3.7 14
93.072 3.8 14
95.051 4.3 16
98.0616 5.4 21
101.0601 3.6 14
105.0701 4.1 15
107.0857 2.8 10
108.081 14.4 56
109.1018 4.4 17
114.0916 4.7 18
119.0848 3.4 13
123.1159 6.1 23
126.0917 26.3 102
131.0857 3.1 12
140.1064 4.5 17
158.1185 223.4 871
//