ACCESSION: MSBNK-MSSJ-MSJ02257
RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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-4931000000-7562e56ddec0ae535660
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
41.9977 507 [CH3NO-3H]- 41.998539 0.001(19.97) O=CN True
93.0142 19 [C6H5F-3H]- 93.014602 0(4.33) FC=1C=CC=CC1 True
96.9903 53 [C2H3F3O-3H]- 96.990677 0(3.88) FC(F)C(F)O True
113.0206 64 [C6H4F2-H]- 113.02083 0(2.04) FC1=CC=CC(F)=C1 True
116.9969 16 [C2H2F4O-H]- 116.996904 0(0.04) FC(F)C(F)(F)O True
136.0203 37 [C6H6ClNO-7H]- 135.959567 0.061(446.5) ClC1=CC(N)=CC=C1O True
174.9586 999 [C7H5ClF2O-3H]- 174.976768 0.018(103.84) FC(F)OC=1C=CC=CC1Cl True
185.9517 97 [C7H5Cl2NO-3H]- 185.951896 0(1.06) O=CNC=1C=C(Cl)C=C(Cl)C1 True
199.9548 126 [C7H5Cl2NO2-5H]- 199.931165 0.024(118.2) O=CNC1=CC(Cl)=C(O)C(Cl)=C1 True
255.9547 102 [C8H6Cl2F3NO-3H]- 255.954918 0(0.85) FC(F)C(F)OC1=C(Cl)C=C(N)C=C1Cl True
258.0 44 [C8H6Cl2F3NO-H]- 257.970568 0.029(114.08) FC(F)C(F)OC1=C(Cl)C=C(N)C=C1Cl True
275.9613 196 [C8H5Cl2F4NO-H]- 275.961168 0(0.48) FC(F)C(F)(F)OC1=C(Cl)C=C(N)C=C1Cl True
284.9873 64 [C9H7ClF4N2O2-H]- 285.005938 0.019(65.4) O=C(N)NC1=CC=C(OC(F)(F)C(F)F)C(Cl)=C1 True
293.978 50 [C9H6Cl2F2N2O3-4H]- 293.9416 0.036(123.82) O=CNC(=O)NC1=CC(Cl)=C(OC(F)F)C(Cl)=C1 False
294.9612 82 [C9H6Cl2F2N2O3-3H]- 294.949425 0.012(39.92) O=CNC(=O)NC1=CC(Cl)=C(OC(F)F)C(Cl)=C1 True
300.9574 97 [C9H7Cl2F3N2O2-H]- 300.976397 0.019(63.12) O=C(N)NC1=CC(Cl)=C(OC(F)C(F)F)C(Cl)=C1 True
301.9901 131 [C9H5Cl2F4NO2-3H]- 301.940422 0.05(164.5) O=CNC1=CC(Cl)=C(OC(F)(F)C(F)F)C(Cl)=C1 True
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
34.969 1.9682 20
41.9977 50.7062 507
93.0142 1.8729 19
96.9903 5.2749 53
113.0206 6.3808 64
116.9969 1.6277 16
136.0203 3.6901 37
174.9586 100 999
185.9517 9.6956 97
199.9548 12.6605 126
201.9469 2.5521 25
255.9547 10.2582 102
258.0 4.4268 44
275.9613 19.6131 196
284.9873 6.44 64
293.978 5.0062 50
294.9612 8.2125 82
300.9574 9.683 97
301.9901 13.1369 131
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