ACCESSION: MSBNK-BAFG-CSL23111027190
RECORD_TITLE: Spirodiclofen-enol; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-01w0-9100000000-29ef79d2de6a7f25f324
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  37.0071 1.6 61
  38.0155 2.2 85
  39.0232 6 232
  41.0386 0.5 19
  46.9684 2.1 81
  50.0154 4.6 178
  51.0228 4.8 185
  59.9991 2 77
  61.0072 8.9 344
  62.0158 12.7 491
  62.9636 0.5 19
  63.0226 7.6 294
  65.0373 1.1 42
  70.967 0.4 15
  71.976 3.4 131
  72.9841 14.9 576
  73.0072 3.5 135
  74.0148 25.8 999
  75.023 10.6 410
  76.0298 1.9 73
  77.0378 3.4 131
  78.0463 0.4 15
  82.9452 2.2 85
  83.9989 1.7 65
  84.983 0.6 23
  85.0071 7 271
  86.0147 20.8 805
  87.0231 18.7 724
  88.0302 1.8 69
  89.0378 4.8 185
  95.9753 2.3 89
  96.9846 4.1 158
  97.0064 0.6 23
  98.0148 5.4 209
  99.0218 1.6 61
  102.0469 1.2 46
  106.945 6 232
  110.0133 0.6 23
  111.0211 0.5 19
  113.0367 2.6 100
  114.0445 0.7 27
  115.0536 2.6 100
  121.991 1 38
  125.0376 0.8 30
  126.0467 2.1 81
  127.0536 0.9 34
  130.9453 0.5 19
  137.0391 0.4 15
  138.0449 0.7 27
  139.0529 1.5 58
  149.0376 0.6 23
  150.0451 4.3 166
  151.0534 2.9 112
  152.0612 2.8 108
  161.0355 0.6 23
  162.0454 1.1 42
  163.052 3.1 120
  165.0681 0.5 19
  174.0466 0.4 15
  175.0566 0.4 15
  176.062 2.8 108
  179.0599 0.5 19
//