ACCESSION: MSBNK-BAFG-CSL23111027179
RECORD_TITLE: Spirodiclofen-enol; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-03ea-0190000000-603edf5ff82e35d745a0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  67.054 7.2 14
  79.0536 6 12
  81.0693 18.9 39
  156.9599 22.5 46
  158.9754 77.8 160
  170.9744 5.6 11
  172.9899 5.4 11
  174.9693 13.1 27
  179.0845 12 24
  184.9546 127.6 264
  186.9697 16.8 34
  196.9907 12.9 26
  202.9643 20 41
  208.9903 5 10
  212.9498 482.8 999
  214.0528 28.2 58
  214.9651 81.7 169
  223.0054 11.6 24
  230.9604 257.4 532
  239.0016 71.6 148
  239.035 10.5 21
  242.0489 8.5 17
  249.0211 46 95
  267.0326 123.5 255
  277.0166 34.1 70
  295.0279 395.3 817
  313.0384 61.6 127
//