ACCESSION: MSBNK-BAFG-CSL23111027191
RECORD_TITLE: Spirodiclofen-enol; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-01w0-9100000000-ca7c4437a7131fea0616
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  37.0078 3.4 109
  38.0152 1.4 45
  39.0226 5.6 180
  41.0386 0.6 19
  46.9686 2.6 83
  50.015 4.3 138
  51.0228 4.5 145
  60.0001 2.6 83
  61.007 10.1 325
  62.0153 13.3 428
  62.962 0.6 19
  63.0228 7.2 232
  65.038 0.5 16
  70.9682 0.5 16
  71.9752 5.4 174
  72.9839 10.6 341
  73.0072 5.2 167
  74.0151 31 999
  75.0226 8.8 283
  76.0298 1.1 35
  77.0375 3.5 112
  78.0451 0.5 16
  82.944 1.9 61
  83.975 0.5 16
  83.998 2.8 90
  84.9831 0.6 19
  85.0068 10.3 331
  86.015 20.6 663
  87.0233 15.9 512
  88.0296 0.7 22
  89.0387 4.7 151
  95.9746 2.2 70
  96.9837 2 64
  97.0068 0.8 25
  98.0147 6 193
  99.022 1 32
  101.0386 0.6 19
  102.0469 0.9 29
  106.9438 3.2 103
  108.9819 0.5 16
  110.0135 0.7 22
  111.024 0.4 12
  113.0384 1.5 48
  115.0542 1.2 38
  122.0131 0.8 25
  126.0451 1.5 48
  137.0357 0.4 12
  139.054 0.8 25
  150.0448 4.1 132
  151.0546 1.5 48
  152.0616 0.6 19
  161.038 0.8 25
  162.0452 0.7 22
  163.0517 1.8 58
  164.0621 0.5 16
  175.0542 0.7 22
  176.0602 1.3 41
//