ACCESSION: MSBNK-MSSJ-MSJ02260
RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]- Isotopolog ion; 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: 459.98162
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 460.97138
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-0010900000-7a3a061b638d1a3ddc33
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
41.9981 26 [CH3NO-3H]- 41.998539 0(10.45) O=CN True
116.9968 11 [C2H2F4O-H]- 116.996904 0(0.89) FC(F)C(F)(F)O True
156.0263 24 [C7H5F2NO-H]- 156.026644 0(2.2) O=C(N)C=1C(F)=CC=CC1F True
176.9567 8 [C7H5ClF2O-3H]-(37Cl) 176.973818 0.017(99.84) FC(F)OC=1C=CC=CC1Cl True
277.9572 170 [C8H5Cl2F4NO-H]-(37Cl) 277.958218 0.001(4.96) FC(F)C(F)(F)OC1=C(Cl)C=C(N)C=C1Cl True
302.9534 53 [C9H7Cl2F3N2O2-H]-(37Cl) 302.973447 0.02(66.2) O=C(N)NC1=CC(Cl)=C(OC(F)C(F)F)C(Cl)=C1 True
397.9599 15 [C16H11Cl2F3N2O3-8H]- 397.947836 0.012(30.31) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC(Cl)=C(OCCF)C(Cl)=C2 False
402.9911 76 [C16H10ClF5N2O3-5H]- 402.991422 0(0.8) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)C(F)F)C(Cl)=C2 True
404.9881 83 [C16H10ClF5N2O3-5H]-(37Cl) 404.99117 0.003(7.63) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)C(F)F)C(Cl)=C2 True
422.9959 28 [C16H9ClF6N2O3-3H]- 422.997673 0.002(4.19) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)(F)C(F)F)C(Cl)=C2 True
424.9949 33 [C16H9ClF6N2O3-3H]-(37Cl) 424.994723 0(0.42) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)(F)C(F)F)C(Cl)=C2 True
440.9622 999 [C16H9Cl2F5N2O3-3H]-(37Cl) 440.965151 0.003(6.7) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC(Cl)=C(OC(F)C(F)F)C(Cl)=C2 True
460.9709 29 [C16H8Cl2F6N2O3-H]-(37Cl) 460.971402 0(1.1) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC(Cl)=C(OC(F)(F)C(F)F)C(Cl)=C2 True
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
41.9981 2.6312 26
116.9968 1.1397 11
156.0263 2.4179 24
176.9567 0.7892 8
277.9572 16.9867 170
302.9534 5.2662 53
397.9599 1.5129 15
402.9911 7.5586 76
404.9881 8.3315 83
422.9959 2.8236 28
424.9949 3.3092 33
440.9622 100 999
441.9678 4.4162 44
460.9709 2.9216 29
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