ACCESSION: MSBNK-Eawag-EQ00381503
RECORD_TITLE: Spirodiclofen; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3815
CH$NAME: Spirodiclofen
CH$NAME: [3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylbutanoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H24Cl2O4
CH$EXACT_MASS: 410.1051646
CH$SMILES: CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)C3=C(C=C(C=C3)Cl)Cl
CH$IUPAC: InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3
CH$LINK: CAS 148477-71-8
CH$LINK: CHEBI 38639
CH$LINK: KEGG C18553
CH$LINK: PUBCHEM CID:177863
CH$LINK: INCHIKEY DTDSAWVUFPGDMX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 154839
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.932 min
MS$FOCUSED_ION: BASE_PEAK 411.1125
MS$FOCUSED_ION: PRECURSOR_M/Z 411.1124
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-00di-9030000000-acf8bfb548b496cf4755
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0855 C5H11+ 1 71.0855 -0.54
  212.9502 C9H3Cl2O2+ 1 212.9505 -1.03
  214.9656 C9H5Cl2O2+ 1 214.9661 -2.16
  230.9611 C9H5Cl2O3+ 1 230.961 0.38
  267.0336 C14H13Cl2O+ 1 267.0338 -0.57
  295.0286 C15H13Cl2O2+ 1 295.0287 -0.43
  313.0396 C15H15Cl2O3+ 1 313.0393 1.04
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  71.0855 5369031.5 999
  212.9502 458098.7 85
  214.9656 102048.5 18
  230.9611 436401 81
  267.0336 201290.7 37
  295.0286 859457.2 159
  313.0396 290083.7 53
//
