ACCESSION: MSBNK-MSSJ-MSJ02252
RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+ Isotopolog ion; 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$NAME: Hexaflumuron
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₆H₈Cl₂F₆N₂O₃
CH$EXACT_MASS: 459.98162
CH$SMILES: O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1
CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)
CH$LINK: CAS 86479-06-3
CH$LINK: CHEMSPIDER 82839
CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:91741

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$CHROMATOGRAPHY: RETENTION_TIME 15.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 462.98594
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0900100000-14ffd8cfa866abd2cea8
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  141.0154 142 [C7H4F2O-H]+ 141.014652 0.001(5.31) O=CC=1C(F)=CC=CC1F True
  158.0416 999 [C7H5F2NO+H]+ 158.041197 0(1.29) O=C(N)C=1C(F)=CC=CC1F True
  279.9731 21 [C8H5Cl2F4NO+H]+(37Cl) 279.972771 0(1.18) FC(F)C(F)(F)OC1=C(Cl)C=C(N)C=C1Cl True
  462.987 215 [C16H8Cl2F6N2O3+H]+(37Cl) 462.985955 0.001(2.26) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC(Cl)=C(OC(F)(F)C(F)F)C(Cl)=C2 True
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  141.0154 14.2093 142
  158.0416 100 999
  159.0453 4.0156 40
  279.9731 2.1149 21
  462.987 21.5022 215
//