MassBank Record: MSBNK-BAFG-CSL23111027181
ACCESSION: MSBNK-BAFG-CSL23111027181
RECORD_TITLE: Spirodiclofen-enol; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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-0900000000-fffeda8263642ce2f96d
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
67.0541 12.8 31
77.0379 5.4 13
79.0535 7.7 19
81.0698 7 17
110.9985 14 34
122.9975 6.4 15
139.0001 16.7 41
146.9759 12.1 29
149.0133 5.5 13
150.0206 5.1 12
152.0596 5 12
156.9596 404.3 999
158.9751 138.3 341
162.0208 11.6 28
165.0686 6.2 15
170.9748 9.7 23
172.9547 12.4 30
174.97 19.9 49
175.0284 4.1 10
178.0763 30.1 74
179.0847 66 163
182.9743 14.9 36
184.9546 224.1 553
186.0219 4.5 11
188.0381 5.8 14
196.9904 7 17
199.0279 4.7 11
202.9623 6.9 17
204.0321 14.7 36
208.9909 5.1 12
212.949 50.7 125
213.0449 4.5 11
214.052 10.1 24
//