ACCESSION: MSBNK-MSSJ-MSJ02249
RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 40 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: 459.98161
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 460.98889
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052f-0900000000-befb39325d7628baf073
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  113.0205 25 [C6H4F2-H]+ 113.019733 0.001(6.79) FC1=CC=CC(F)=C1 True
  140.0313 22 [C7H7F2N-3H]+ 140.030633 0.001(4.76) FC1=CC=CC(F)=C1CN True
  141.0149 999 [C7H4F2O-H]+ 141.014652 0(1.76) O=CC=1C(F)=CC=CC1F True
  158.0413 958 [C7H5F2NO+H]+ 158.041197 0(0.65) O=C(N)C=1C(F)=CC=CC1F True
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  113.0205 2.4861 25
  140.0313 2.1589 22
  141.0149 100 999
  158.0413 95.8721 958
//