ACCESSION: MSBNK-BAFG-CSL23111027192
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$SPLASH: splash10-0bu0-0940000000-efe2a664b4aa7dfe97dd
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  67.0541 8 36
  77.0378 2.2 10
  79.0536 5.2 23
  81.0696 6.9 31
  110.9985 5.4 24
  138.9931 4.3 19
  139.0035 3.2 14
  146.9753 4.8 21
  150.0222 3.7 16
  156.9601 181.8 827
  158.9758 99.6 453
  162.0224 8.4 38
  165.067 2.3 10
  166.0171 2.6 11
  170.9753 6 27
  172.9546 9 40
  172.9916 3 13
  174.9699 18.5 84
  178.0767 18.8 85
  179.0851 35.8 162
  182.9751 6.7 30
  184.9553 219.6 999
  186.9697 6.1 27
  188.0392 3.5 15
  196.9901 6.3 28
  198.9694 2.7 12
  202.9655 8.2 37
  204.0319 9.5 43
  208.9909 3.8 17
  212.95 156 709
  213.0461 2.3 10
  214.0529 22.4 101
  214.9649 15.6 70
  223.007 2.3 10
  230.9598 42.5 193
  239.0009 12 54
  242.0464 4 18
  249.0229 10 45
  267.0335 16.8 76
  277.0156 4.3 19
  295.0278 40.5 184
  313.0377 4.1 18
//