ACCESSION: MSBNK-BAFG-CSL23111027183
RECORD_TITLE: Spirodiclofen-enol; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
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$NAME: Spirodiclofen-enol
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₅H₁₄Cl₂O₃
CH$EXACT_MASS: 312.032
CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O
CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2
CH$LINK: CAS 148476-22-6
CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 12.261 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 313.0393
MS$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$SPLASH: splash10-0a4i-1900000000-34a6761873b6d33ef67c
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  67.0543 3.6 12
  72.9835 13.7 48
  74.014 3.7 13
  75.0222 11.3 40
  77.0379 7 24
  79.0538 4.2 14
  82.9438 3.5 12
  87.0219 3.8 13
  89.039 9.6 33
  96.9831 12.5 44
  98.999 3.6 12
  106.9441 13.4 47
  108.982 4 14
  110.9992 22.5 79
  115.0536 13.4 47
  121.9909 9.3 32
  122.9992 18.4 65
  124.0056 4.2 14
  128.0604 3.3 11
  136.0062 7.4 26
  139.0025 10.9 38
  139.0537 4 14
  141.0691 4 14
  144.959 3 10
  148.0064 3.6 12
  149.0144 5 17
  151.0531 3.8 13
  152.0611 12.7 44
  153.0681 4.5 15
  156.9602 282.1 999
  158.975 33.1 117
  162.0217 7 24
  165.0687 12.3 43
  172.9607 4.5 15
  176.0604 3.1 10
  177.0682 3.9 13
  178.077 43.6 154
  179.0848 9.5 33
  182.9748 8.2 29
  184.9561 3.8 13
  186.0229 3.1 10
  199.0291 4.7 16
//