ACCESSION: MSBNK-BAFG-CSL23111027180
RECORD_TITLE: Spirodiclofen-enol; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-06si-0940000000-0b3acddf84e38c440ae7
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  67.0538 8.9 27
  79.0535 4.9 14
  81.0691 10.6 32
  110.9989 4.7 14
  138.9957 6.2 18
  146.9749 7.6 23
  149.0143 3.6 10
  156.9597 154.1 467
  158.9752 124.7 378
  162.0212 4.1 12
  166.0175 4 12
  170.9747 9.7 29
  172.9542 12 36
  174.9701 24.2 73
  178.0769 13.5 40
  179.0839 39 118
  182.9744 8.1 24
  184.9546 329.2 999
  186.9703 11 33
  188.0384 4.4 13
  196.9904 12 36
  198.9707 3.5 10
  202.9645 18.5 56
  204.0309 12.8 38
  208.9904 6.4 19
  212.9495 233.6 708
  214.0527 28.4 86
  214.9657 17.1 51
  230.959 32.8 99
  239.0008 18.7 56
  242.047 5.4 16
  249.0212 11.8 35
  267.0323 14 42
  277.0153 3.8 11
  295.0261 16.8 50
//