ACCESSION: MSBNK-MSSJ-MSJ02285
RECORD_TITLE: Lufenuron; 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$NAME: Lufenuron
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₇H₈Cl₂F₈N₂O₃
CH$EXACT_MASS: 509.97842
CH$SMILES: O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl
CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)
CH$LINK: CAS 103055-07-8
CH$LINK: CHEMSPIDER 64813
CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:71777

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$CHROMATOGRAPHY: RETENTION_TIME 15.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 508.97114
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-052r-0005690000-cae785e19992e7b4c426
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  146.9875 14 [C3H3F5O-3H]- 146.98748 0(0.14) FC(O)C(F)C(F)(F)F True
  201.9464 14 [C7H5Cl2NO2-3H]- 201.946815 0(2.06) O=CNC=1C=C(Cl)C(O)=CC1Cl True
  325.9576 59 [C9H5Cl2F6NO-H]- 325.957964 0(1.12) FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(N)C=C1Cl True
  338.972 597 [C11H8ClF5N2O3-7H]- 338.960147 0.012(34.97) O=CNC(=O)NC1=CC=C(OC(F)C(F)C(F)(F)F)C=C1Cl True
  452.9878 26 [C17H10ClF7N2O3-5H]- 452.988248 0(0.99) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)C(F)C(F)(F)F)C=C2Cl True
  468.9575 114 [C17H10Cl2F6N2O3-5H]- 468.958707 0.001(2.57) O=C(NC(=O)C=1C(F)=CC=CC1F)NC=2C=C(Cl)C(OCC(F)C(F)(F)F)=CC2Cl True
  472.9939 13 [C17H9ClF8N2O3-3H]- 472.994468 0.001(1.2) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)(F)C(F)C(F)(F)F)C=C2Cl True
  488.9621 526 [C17H9Cl2F7N2O3-3H]- 488.964927 0.003(5.78) O=C(NC(=O)C=1C(F)=CC=CC1F)NC=2C=C(Cl)C(OC(F)C(F)C(F)(F)F)=CC2Cl True
  508.9676 999 [C17H8Cl2F8N2O3-H]- 508.971148 0.004(6.97) O=C(NC(=O)C=1C(F)=CC=CC1F)NC=2C=C(Cl)C(OC(F)(F)C(F)C(F)(F)F)=CC2Cl True
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  146.9875 1.3729 14
  201.9464 1.4105 14
  325.9576 5.9291 59
  338.972 59.7759 597
  452.9878 2.5674 26
  468.9575 11.4553 114
  472.9939 1.3163 13
  488.9621 52.6205 526
  508.9676 100 999
//