ACCESSION: MSBNK-MSSJ-MSJ02333
RECORD_TITLE: Silafluofen; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-014i-2900000000-cf374a2210cbc3628492
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.039 27 [C3H8-3H]+ 41.038575 0(10.34) CCC True
  59.0315 262 [C2H8Si-H]+ 59.031154 0(5.86) C[SiH2]C True
  77.0221 51 [C6H6-H]+ 77.038578 0.016(213.93) C=1C=CC=CC1 True
  168.0569 999 [C8H12OSi-2H+NH4]+ 168.083362 0.026(157.46) O(C1=CC=C(C=C1)[SiH2]C)C True
  181.0651 414 [C13H12O-3H]+ 181.06480 0(1.7) Cc1cc(Oc2ccccc2)ccc1 True
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  41.039 2.7018 27
  59.0315 26.205 262
  77.0221 5.1225 51
  168.0569 100 999
  181.0651 41.4828 414
//