ACCESSION: MSBNK-MSSJ-MSJ02289
RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-00di-1922000000-69aadd6b5679634c21d1
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.9981 149 [CH3NO-3H]- 41.998539 0(10.45) O=CN True
  113.0205 42 [C6H4F2-H]- 113.02083 0(2.92) FC1=CC=CC(F)=C1 True
  146.9872 53 [C3H3F5O-3H]- 146.98748 0(1.9) FC(O)C(F)C(F)(F)F True
  165.9696 40 [C7H6ClNO2-5H]- 165.970136 0.001(3.23) O=CNC1=CC=C(O)C=C1Cl True
  174.9583 999 [C7H5ClF2O-3H]- 174.976768 0.018(105.56) FC(F)OC=1C=CC=C(Cl)C1 True
  199.9546 74 [C7H5Cl2NO2-5H]- 199.931165 0.023(117.2) O=CNC=1C=C(Cl)C(O)=CC1Cl True
  201.9463 303 [C7H6Cl2FNO-7H]- 201.926822 0.019(96.45) FCOC1=CC(Cl)=C(N)C=C1Cl True
  258.0001 36 [C8H6Cl2F3NO-H]- 257.970568 0.03(114.47) FCC(F)(F)OC1=CC(Cl)=C(N)C=C1Cl True
  302.9976 152 [C14H10ClFN2O3-5H]- 302.997831 0(0.76) O=C(NC(=O)C=1C=CC=CC1F)NC2=CC=C(O)C=C2Cl True
  338.9739 127 [C11H8ClF5N2O3-7H]- 338.960147 0.014(40.57) O=CNC(=O)NC1=CC=C(OC(F)C(F)C(F)(F)F)C=C1Cl True
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  34.969 5.0567 51
  41.9981 14.9148 149
  113.0205 4.157 42
  146.9872 5.318 53
  165.9696 3.9848 40
  174.9583 100 999
  199.9546 7.3745 74
  201.9463 30.3439 303
  258.0001 3.5652 36
  302.9976 15.187 152
  338.9739 12.7168 127
//