ACCESSION: MSBNK-MSSJ-MSJ02256
RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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: splash10-0f9i-3495700000-0273fcec3b4ecbb8c61e
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
41.9978 425 [CH3NO-3H]- 41.998539 0.001(17.59) O=CN True
96.9904 51 [C2H3F3O-3H]- 96.990677 0(2.85) FC(F)C(F)O True
113.0203 34 [C6H4F2-H]- 113.02083 0.001(4.69) FC1=CC=CC(F)=C1 True
116.9968 39 [C2H2F4O-H]- 116.996904 0(0.89) FC(F)C(F)(F)O True
136.0203 51 [C6H6ClNO-7H]- 135.959567 0.061(446.5) ClC1=CC(N)=CC=C1O True
156.0265 38 [C7H5F2NO-H]- 156.026644 0(0.92) O=C(N)C=1C(F)=CC=CC1F True
174.959 434 [C7H5ClF2O-3H]- 174.976768 0.018(101.56) FC(F)OC=1C=CC=CC1Cl True
185.9512 47 [C7H5Cl2NO-3H]- 185.951896 0.001(3.75) O=CNC=1C=C(Cl)C=C(Cl)C1 True
199.9546 48 [C7H5Cl2NO2-5H]- 199.931165 0.023(117.2) O=CNC1=CC(Cl)=C(O)C(Cl)=C1 True
255.9549 128 [C8H6Cl2F3NO-3H]- 255.954918 0(0.07) FC(F)C(F)OC1=C(Cl)C=C(N)C=C1Cl True
258.0004 57 [C8H6Cl2F3NO-H]- 257.970568 0.03(115.63) FC(F)C(F)OC1=C(Cl)C=C(N)C=C1Cl True
275.9603 971 [C8H5Cl2F4NO-H]- 275.961168 0.001(3.15) FC(F)C(F)(F)OC1=C(Cl)C=C(N)C=C1Cl True
284.987 93 [C14H10F2N2O3-7H]- 285.011722 0.025(86.75) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(O)C=C2 True
293.977 91 [C10H8ClF3N2O3-2H]- 294.002446 0.025(86.56) O=CNC(=O)NC1=CC=C(OC(F)C(F)F)C(Cl)=C1 False
300.9563 309 [C9H7Cl2F3N2O2-H]- 300.976397 0.02(66.78) O=C(N)NC1=CC(Cl)=C(OC(F)C(F)F)C(Cl)=C1 True
301.9893 432 [C9H5Cl2F4NO2-3H]- 301.940422 0.049(161.85) O=CNC1=CC(Cl)=C(OC(F)(F)C(F)F)C(Cl)=C1 True
395.9624 94 [C15H10Cl2F4N2O2]- 396.006103 0.044(110.37) O=C(NCNC1=CC(Cl)=C(OC(F)F)C(Cl)=C1)C=2C(F)=CC=CC2F False
402.9909 146 [C16H10ClF5N2O3-5H]- 402.991422 0.001(1.3) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)C(F)F)C(Cl)=C2 True
438.9671 999 [C16H9Cl2F5N2O3-3H]- 438.968101 0.001(2.28) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC(Cl)=C(OC(F)C(F)F)C(Cl)=C2 True
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
34.9689 1.2715 13
41.9978 42.5905 425
96.9904 5.0668 51
113.0203 3.4184 34
116.9968 3.8692 39
136.0203 5.0825 51
156.0265 3.7744 38
174.959 43.4464 434
185.9512 4.735 47
199.9546 4.773 48
255.9549 12.8292 128
258.0004 5.6769 57
275.9603 97.2432 971
284.987 9.2692 93
293.977 9.0733 91
300.9563 30.897 309
301.9893 43.2199 432
395.9624 9.4081 94
402.9909 14.6106 146
438.9671 100 999
//
