ACCESSION: MSBNK-MSSJ-MSJ02254
RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 10 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 458.97433
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-052r-0000900000-6c53ccd30687b9ac22a9
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  116.9964 7 [C2H2F4O-H]- 116.996904 0(4.31) FC(F)C(F)(F)O True
  275.961 16 [C8H5Cl2F4NO-H]- 275.961168 0(0.61) FC(F)C(F)(F)OC1=C(Cl)C=C(N)C=C1Cl True
  340.9707 10 [C14H8Cl2F2N2O2-3H]- 340.970177 0.001(1.54) O=C(NC(=O)C=1C(F)=CC=CC1F)NC=2C=C(Cl)C=C(Cl)C2 True
  402.9905 60 [C16H10ClF5N2O3-5H]- 402.991422 0.001(2.29) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)C(F)F)C(Cl)=C2 True
  422.9968 86 [C16H9ClF6N2O3-3H]- 422.997673 0.001(2.06) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)(F)C(F)F)C(Cl)=C2 True
  438.9646 999 [C16H9Cl2F5N2O3-3H]- 438.968101 0.004(7.98) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC(Cl)=C(OC(F)C(F)F)C(Cl)=C2 True
  458.9709 835 [C16H8Cl2F6N2O3-H]- 458.974352 0.003(7.52) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC(Cl)=C(OC(F)(F)C(F)F)C(Cl)=C2 True
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  116.9964 0.698 7
  275.961 1.6279 16
  340.9707 1.0224 10
  402.9905 5.977 60
  422.9968 8.5778 86
  438.9646 100 999
  439.9704 1.5713 16
  458.9709 83.5518 835
//