ACCESSION: MSBNK-MSSJ-MSJ02255
RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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: splash10-000i-0010900000-32f0776f616c41f14de4
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
41.998 30 [CH3NO-3H]- 41.998539 0.001(12.83) O=CN True
96.9906 5 [C2H3F3O-3H]- 96.990677 0(0.79) FC(F)C(F)O True
116.9969 12 [C2H2F4O-H]- 116.996904 0(0.04) FC(F)C(F)(F)O True
156.0264 27 [C7H5F2NO-H]- 156.026644 0(1.56) O=C(N)C=1C(F)=CC=CC1F True
174.9593 7 [C7H5ClF2O-3H]- 174.976768 0.017(99.84) FC(F)OC=1C=CC=CC1Cl True
275.9598 197 [C8H5Cl2F4NO-H]- 275.961168 0.001(4.96) FC(F)C(F)(F)OC1=C(Cl)C=C(N)C=C1Cl True
284.9869 12 [C9H7ClF4N2O2-H]- 285.005938 0.019(66.8) O=C(N)NC1=CC=C(OC(F)(F)C(F)F)C(Cl)=C1 True
300.9561 59 [C9H7Cl2F3N2O2-H]- 300.976397 0.02(67.44) O=C(N)NC1=CC(Cl)=C(OC(F)C(F)F)C(Cl)=C1 True
395.9621 17 [C15H10Cl2F4N2O2]- 396.006103 0.044(111.13) O=C(NCNC1=CC(Cl)=C(OC(F)F)C(Cl)=C1)C=2C(F)=CC=CC2F False
402.99 189 [C16H10ClF5N2O3-5H]- 402.991422 0.001(3.53) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)C(F)F)C(Cl)=C2 True
422.9971 72 [C16H9ClF6N2O3-3H]- 422.997673 0.001(1.35) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)(F)C(F)F)C(Cl)=C2 True
438.965 999 [C16H9Cl2F5N2O3-3H]- 438.968101 0.003(7.06) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC(Cl)=C(OC(F)C(F)F)C(Cl)=C2 True
439.0099 4 [C16H9Cl2F5N2O3-3H]- 438.968101 0.042(95.21) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC(Cl)=C(OC(F)C(F)F)C(Cl)=C2 True
458.9738 33 [C16H8Cl2F6N2O3-H]- 458.974352 0.001(1.2) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC(Cl)=C(OC(F)(F)C(F)F)C(Cl)=C2 True
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
41.998 3.0286 30
96.9906 0.5264 5
116.9969 1.2072 12
156.0264 2.7399 27
174.9593 0.7021 7
275.9598 19.7622 197
284.9869 1.2316 12
300.9561 5.9145 59
301.9899 2.214 22
395.9621 1.7158 17
402.99 18.9556 189
422.9971 7.1825 72
438.965 100 999
439.0099 0.3767 4
439.9698 5.9147 59
458.9738 3.2899 33
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