ACCESSION: MSBNK-BAFG-CSL23111027184
RECORD_TITLE: Spirodiclofen-enol; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0a4i-2900000000-6a98341d1c4106766750
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  41.0397 3.1 15
  63.0227 2.4 12
  67.0543 3.2 16
  72.9837 26 130
  74.0144 8 40
  75.023 19.3 96
  77.0385 11.6 58
  79.0527 2.6 13
  82.9441 7.4 37
  86.0145 2.7 13
  87.0223 9.6 48
  89.0385 16.6 83
  96.9836 24.5 123
  98.9997 7 35
  99.0224 3.4 17
  102.046 2.5 12
  106.9444 24.6 123
  108.9833 6.9 34
  110.999 18.6 93
  112.0063 2.2 11
  113.038 5.3 26
  114.0451 2.2 11
  115.0535 18.2 91
  121.9915 23.7 119
  122.9991 16.9 84
  124.0069 4.2 21
  126.0464 3.2 16
  127.0531 7.2 36
  128.0606 3.7 18
  130.9444 3.4 17
  131.0469 2.3 11
  132.9585 2.5 12
  136.006 7.2 36
  139.0044 8.7 43
  139.0534 7.4 37
  141.0684 5.4 27
  144.9591 2.3 11
  148.006 3.6 18
  149.0139 5.2 26
  151.0516 7.4 37
  152.0616 18.2 91
  153.0688 3.5 17
  156.96 198.9 999
  158.9752 17.1 85
  162.022 4.5 22
  163.0525 3.2 16
  164.0614 2.6 13
  165.069 12.5 62
  172.9644 3.5 17
  176.0611 8 40
  177.0695 5.3 26
  178.0771 46.1 231
  179.0853 2.9 14
  182.9749 2.8 14
  186.0208 3.2 16
  199.0307 3.1 15
//