ACCESSION: MSBNK-BAFG-CSL23111027185
RECORD_TITLE: Spirodiclofen-enol; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0a4i-4900000000-614044070f1723ea4c9c
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  39.0232 3.7 29
  41.0392 3.7 29
  51.0231 2.2 17
  61.0065 1.4 11
  62.0152 3.2 25
  63.0233 4.3 34
  65.0377 1.4 11
  67.054 1.7 13
  72.9837 37 298
  74.0147 13.6 109
  75.0226 25.9 209
  77.0385 13 104
  79.0541 2.7 21
  82.9443 8.4 67
  84.9828 1.4 11
  86.0148 4.5 36
  87.0229 22 177
  88.0304 1.7 13
  89.0381 24.5 197
  96.9835 26.2 211
  98.0143 1.4 11
  98.9984 6.3 50
  99.0223 3.1 25
  101.0373 2.5 20
  102.046 2.1 16
  106.9444 33 266
  108.983 7.8 62
  110.9993 13.3 107
  112.0065 1.9 15
  113.0372 8.7 70
  114.0465 4.5 36
  115.0541 21.9 176
  120.9827 1.8 14
  121.9916 26.4 213
  122.9985 14.8 119
  124.0062 4.4 35
  126.0444 4.3 34
  127.0545 7.4 59
  128.0615 4.1 33
  130.9443 3.8 30
  131.0472 1.3 10
  132.9601 2.1 16
  136.0058 6.8 54
  139.0041 3.3 26
  139.0532 8.7 70
  141.0688 2.9 23
  144.9595 2 16
  148.0058 2.9 23
  149.0149 5.4 43
  150.0449 2.2 17
  151.0535 9.1 73
  152.061 20.1 162
  153.0703 2.4 19
  155.0581 1.3 10
  156.9598 123.7 999
  158.9757 6.3 50
  162.0223 3.5 28
  163.0538 4.5 36
  164.0604 3.8 30
  165.0688 17.5 141
  172.9669 1.4 11
  176.0605 9.1 73
  177.0704 6.5 52
  178.0771 36.1 291
  182.975 1.7 13
  199.0294 2.1 16
//