ACCESSION: MSBNK-MSSJ-MSJ02281
RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; [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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 510.98569
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0900000000-5cbac542c8f323d98c26
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  113.0201 35 [C6H4F2-H]+ 113.019733 0(3.25) FC1=CC=CC(F)=C1 True
  141.0148 999 [C7H4F2O-H]+ 141.014652 0(1.05) O=CC=1C(F)=CC=CC1F True
  158.0414 491 [C7H5F2NO+H]+ 158.041197 0(1.29) O=C(N)C=1C(F)=CC=CC1F True
  327.9738 44 [C9H5Cl2F6NO+H]+ 327.972517 0.001(3.91) FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(N)C=C1Cl True
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  113.0201 3.538 35
  141.0148 100 999
  142.0187 2.9504 29
  158.0414 49.1334 491
  327.9738 4.3862 44
//