ACCESSION: MSBNK-MSSJ-MSJ02335
RECORD_TITLE: Silafluofen; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H-C8H10O]+; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 287.1267
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-C8H10O]+

PK$SPLASH: splash10-00kr-2900000000-1f9c7b9aec249944436d
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  30.9999 104 [C2H6+H]+ 31.054226 0.054(1752.45) CC True
  57.0161 30 [C2H8Si-3H]+ 57.015504 0.001(10.45) C[SiH2]C True
  59.0316 486 [C2H8Si-H]+ 59.031154 0(7.55) C[SiH2]C True
  113.0384 31 [C6H5FO+H]+ 113.039717 0.001(11.65) FC=1C=CC=CC1O True
  114.0473 44 [C9H12-6H]+ 114.046404 0.001(7.86) C=1C=CC(=CC1)CCC False
  115.0555 79 [C9H12-5H]+ 115.054229 0.001(11.05) C=1C=CC(=CC1)CCC True
  139.0548 999 [C8H9FO-H]+ 139.055378 0.001(4.15) FC1=CC=C(C=C1O)CC True
  152.063 215 [C8H12OSi]+ 152.065186 0.002(14.38) O(C1=CC=C(C=C1)[SiH2]C)C False
  165.0702 106 [C9H14OSi-H]+ 165.073017 0.003(17.06) O(C1=CC=C(C=C1)[SiH](C)C)C True
  168.0579 476 [C12H10O-2H]+ 168.056967 0.001(5.55) O(C=1C=CC=CC1)C=2C=CC=CC2 False
  181.0657 85 [C10H16OSi+H]+ 181.104322 0.039(213.31) O(C1=CC=C(C=C1)[Si](C)(C)C)C True
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  30.9999 10.4243 104
  39.0231 2.7352 27
  57.0161 2.9802 30
  59.0316 48.6793 486
  113.0384 3.1472 31
  114.0473 4.4344 44
  115.0555 7.8937 79
  139.0548 100 999
  140.0624 9.4149 94
  152.063 21.5209 215
  165.0702 10.617 106
  168.0579 47.6793 476
  181.0657 8.4641 85
//