ACCESSION: MSBNK-BAFG-CSL2311093915
RECORD_TITLE: Emamectin; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-001i-9200000000-cbd6f2b3423d4bf9b48f
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  45.0409 5.5 23
  55.0599 3.2 13
  58.0707 22.4 96
  67.0493 12.3 52
  79.0575 3.7 15
  80.052 6.3 27
  81.0723 4.7 20
  82.0688 232.5 999
  84.0476 2.6 11
  84.0841 2.4 10
  91.0562 7.1 30
  93.0721 3.5 15
  95.0496 4 17
  95.0882 2.4 10
  98.0608 4.8 20
  99.0674 2.5 10
  101.0597 3.6 15
  105.0703 6.8 29
  108.0812 13.5 58
  109.1005 2.6 11
  114.091 4.5 19
  115.055 2.4 10
  117.0708 2.7 11
  119.086 3.8 16
  123.1163 2.6 11
  126.0906 7.7 33
  128.0626 3.3 14
  129.07 3.1 13
  131.0857 2.6 11
  141.0713 2.5 10
  158.1178 41.9 180
//