ACCESSION: MSBNK-BAFG-CSL23111027188
RECORD_TITLE: Spirodiclofen-enol; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-00dr-9400000000-73f95c61ea991d286c57
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  37.0071 1.6 54
  38.0148 1.2 41
  39.023 4.8 164
  41.0389 1.8 61
  46.968 1.8 61
  50.0146 2.8 96
  51.0228 5.5 188
  59.9992 1.5 51
  61.0071 7.1 243
  62.0143 9.1 312
  62.9638 0.5 17
  63.0227 7.5 257
  65.0381 1.6 54
  71.9749 4.5 154
  72.9838 28 961
  73.0069 2.1 72
  74.0149 29.1 999
  75.0226 13.3 456
  76.03 1.4 48
  77.0384 7.6 260
  78.0451 0.5 17
  82.9441 4.3 147
  83.9987 0.6 20
  84.9825 1 34
  85.0075 6.9 236
  86.0145 17.4 597
  87.0225 26.7 916
  88.0305 2.4 82
  89.0383 11.1 381
  95.9749 2.7 92
  96.9831 8.7 298
  98.0147 5.2 178
  98.9987 0.9 30
  99.0225 1.9 65
  100.0296 0.6 20
  101.0372 1.1 37
  102.0463 1.4 48
  106.9449 16.5 566
  108.9832 2 68
  110.9987 0.9 30
  113.0383 5.8 199
  114.0449 1.1 37
  115.0531 7.1 243
  120.9833 0.8 27
  121.9903 4.4 151
  122.9987 1.5 51
  124.0101 0.5 17
  125.0366 0.6 20
  126.0452 4.4 151
  127.0523 1.7 58
  128.0605 1.6 54
  129.0443 0.5 17
  130.9443 1.1 37
  136.0067 0.6 20
  137.0385 0.6 20
  138.0458 0.5 17
  139.0036 0.7 24
  139.0538 6 205
  149.0141 0.7 24
  149.0375 0.5 17
  150.0448 5.2 178
  151.0526 7.4 254
  152.0613 9.2 315
  155.0626 0.6 20
  156.959 3.1 106
  161.0368 0.6 20
  162.0441 0.9 30
  163.0538 6.4 219
  164.0606 1.4 48
  165.0684 2.3 78
  175.0532 0.7 24
  176.0613 8.1 278
  177.0663 1.2 41
  178.076 1.2 41
  179.0593 0.6 20
//