ACCESSION: MSBNK-MSSJ-MSJ02259
RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-00dl-6900000000-18dfe72e1ea0302cd6c7
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.9976 744 [CH3NO-3H]- 41.998539 0.001(22.35) O=CN True
  93.014 121 [C6H5F-3H]- 93.014602 0.001(6.48) FC=1C=CC=CC1 True
  96.9901 59 [C2H3F3O-3H]- 96.990677 0.001(5.95) FC(F)C(F)O True
  113.0202 138 [C6H4F2-H]- 113.02083 0.001(5.58) FC1=CC=CC(F)=C1 True
  174.9589 999 [C7H5ClF2O-3H]- 174.976768 0.018(102.13) FC(F)OC=1C=CC=CC1Cl True
  185.9515 167 [C7H6ClF2NO-7H]- 185.956378 0.005(26.23) FC(F)OC1=CC=C(N)C=C1Cl True
  199.9544 188 [C7H5Cl2NO2-5H]- 199.931165 0.023(116.2) O=CNC1=CC(Cl)=C(O)C(Cl)=C1 True
  294.961 30 [C9H6Cl2F2N2O3-3H]- 294.949425 0.012(39.24) O=CNC(=O)NC1=CC(Cl)=C(OC(F)F)C(Cl)=C1 True
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  34.9688 10.9152 109
  41.9976 74.4563 744
  93.014 12.0882 121
  96.9901 5.9471 59
  113.0202 13.7761 138
  174.9589 100 999
  185.9515 16.7349 167
  199.9544 18.8208 188
  294.961 2.9677 30
//