ACCESSION: MSBNK-MSSJ-MSJ02334
RECORD_TITLE: Silafluofen; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 60 V
DATE: 2022.03.14
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 22HP8019 to the Mass Spectrometry Society of Japan.

CH$NAME: Silafluofen
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₅H₂₉FO₂Si
CH$EXACT_MASS: 408.19208
CH$SMILES: CCOc1ccc([Si](C)(C)CCCc2ccc(F)c(Oc3ccccc3)c2)cc1
CH$IUPAC: InChI=1S/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12-17-24(26)25(19-20)28-22-10-6-5-7-11-22/h5-7,10-17,19H,4,8-9,18H2,1-3H3
CH$LINK: CAS 105024-66-6
CH$LINK: CHEMSPIDER 83448
CH$LINK: INCHIKEY HPYNBECUCCGGPA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:92430

AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA.
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm, GL Science (Tokyo Japan)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 3 min, 0/100 at 13 min, 0/100 at 23 min, 95/5 at 23.1 min, 95/5 at 28 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 426.22591
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-0006-9000000000-8dc34bdfeb1420279db4
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  31.0181 46 [C2H6+H]+ 31.054226 0.036(1164.67) CC True
  33.0339 61 [CH4O+H]+ 33.033491 0(12.38) OC True
  41.039 999 [C3H8-3H]+ 41.038575 0(10.34) CCC True
  43.0545 942 [C3H8-H]+ 43.054226 0(6.37) CCC True
  55.0547 74 [C4H10-3H]+ 55.05423 0(8.5) CCCC True
  56.0502 75 [C2H8Si-4H]+ 56.007679 0.043(758.62) C[SiH2]C False
  57.0704 448 [C4H10-H]+ 57.06988 0(9.1) CCCC True
  70.0657 121 [C3H10Si-4H]+ 70.023327 0.042(604.76) C[SiH](C)C False
  98.0971 192 [C5H14Si-4H]+ 98.05463 0.042(432.93) CCC[SiH](C)C False
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  30.034 3.6346 36
  31.0181 4.5782 46
  33.0339 6.1185 61
  39.0234 27.7269 277
  41.039 100 999
  42.0344 9.5737 96
  43.0545 94.3001 942
  55.0547 7.3893 74
  56.0502 7.52 75
  57.0704 44.8806 448
  58.0655 8.7497 87
  59.0498 8.4443 84
  70.0657 12.1087 121
  98.0971 19.1743 192
//