ACCESSION: MSBNK-BAFG-CSL23111027189
RECORD_TITLE: Spirodiclofen-enol; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-01w0-9200000000-057fdd09d2106fc05bcb
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  37.0068 1.4 47
  38.0155 1.8 60
  39.0232 5.1 171
  41.0382 1.1 37
  46.968 2.1 70
  50.0153 3 100
  51.0232 6.2 208
  59.9984 1.3 43
  61.0073 7.8 262
  62.0148 11.6 390
  62.9632 0.6 20
  63.0225 7.5 252
  65.0383 1 33
  70.9686 0.6 20
  71.9756 5.3 178
  72.9839 23.2 780
  73.0073 3.5 117
  74.0151 29.7 999
  75.0226 12.3 413
  76.0299 1.9 63
  77.0386 5.8 195
  78.0454 0.5 16
  82.9447 3.4 114
  83.9745 0.4 13
  83.9988 1.5 50
  84.9822 0.8 26
  85.0072 6.5 218
  86.0145 18.6 625
  87.0229 25.9 871
  88.0302 1.6 53
  89.0381 9 302
  95.9758 2.8 94
  96.9832 4.7 158
  98.0147 6.2 208
  98.9979 0.6 20
  99.0212 1.8 60
  101.0371 0.9 30
  102.0466 1.7 57
  106.9442 9.8 329
  108.9844 0.8 26
  110.0127 0.5 16
  111.0228 0.4 13
  113.0381 3.8 127
  114.0447 0.9 30
  115.0542 4.4 148
  120.9822 0.8 26
  121.9908 2.5 84
  122.0127 0.5 16
  122.9979 0.9 30
  125.038 0.9 30
  126.0468 3.1 104
  127.0527 1.9 63
  128.0606 0.8 26
  129.0448 0.4 13
  130.9437 0.5 16
  137.0396 0.7 23
  138.0469 0.5 16
  139.0538 2.6 87
  149.0157 0.4 13
  150.0465 6.7 225
  151.0541 7 235
  152.0612 3.4 114
  156.9628 1.1 37
  161.0391 0.5 16
  162.0454 0.8 26
  163.053 4.6 154
  164.0589 1 33
  165.0692 0.6 20
  175.0517 0.4 13
  176.0615 3.9 131
  177.0693 0.9 30
  178.077 0.5 16
//