ACCESSION: MSBNK-BAFG-CSL23111027186
RECORD_TITLE: Spirodiclofen-enol; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-05g0-7900000000-b1ab9e2c9dc4d5251400
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  37.0079 0.7 15
  38.015 1.2 26
  39.0231 4 87
  41.0385 2.7 59
  46.9674 0.7 15
  50.015 1 21
  51.0228 3.3 72
  61.0062 2.4 52
  62.0156 5.4 118
  62.9626 0.8 17
  63.0227 6 131
  65.0382 1.4 30
  67.0537 0.9 19
  71.9758 3 65
  72.9836 37.9 828
  73.006 0.9 19
  74.0151 19.6 428
  75.0231 23.1 504
  76.03 1.1 24
  77.0385 11.7 255
  78.0463 0.5 10
  79.0529 0.8 17
  82.9441 6.3 137
  84.9834 1.8 39
  85.0059 2.1 45
  86.0151 7 153
  87.0224 29.7 649
  88.0294 2.2 48
  89.0385 20.3 443
  95.9751 1.7 37
  96.9837 24 524
  98.0139 2.3 50
  98.9984 3.4 74
  99.0221 4.4 96
  100.03 0.9 19
  101.0374 2.3 50
  102.0454 2.7 59
  103.0534 1.3 28
  106.9443 26.4 577
  108.9833 6.1 133
  110.9988 5.6 122
  112.0069 1 21
  113.0382 9.3 203
  114.0447 2.3 50
  115.0534 17.2 375
  120.9836 1.7 37
  121.9914 20.8 454
  122.9993 6.9 150
  124.0051 1.7 37
  126.0462 5.7 124
  127.0533 5.6 122
  128.0608 3.5 76
  129.0452 1.2 26
  130.9433 3.5 76
  132.9595 1.5 32
  136.0074 3.1 67
  137.0375 0.5 10
  138.046 0.7 15
  139.0025 1 21
  139.054 10.8 236
  141.0707 0.9 19
  144.9608 0.8 17
  148.0059 1.6 34
  149.0147 3.7 80
  150.045 3.9 85
  151.0539 10.1 220
  152.0612 18.6 406
  153.0673 1.2 26
  155.0581 1 21
  156.9603 45.7 999
  158.9725 1.4 30
  162.0192 0.9 19
  163.0533 7.9 172
  164.0609 3.5 76
  165.0697 10.8 236
  172.964 0.6 13
  173.0148 0.5 10
  175.0538 0.6 13
  176.0621 11.3 247
  177.0674 4.9 107
  178.0765 15.5 338
  179.0572 0.8 17
  182.9747 0.5 10
  199.0312 0.7 15
//