ACCESSION: MSBNK-MSSJ-MSJ02287
RECORD_TITLE: Lufenuron; 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$NAME: Lufenuron
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C17H8Cl2F8N2O3
CH$EXACT_MASS: 509.97842
CH$SMILES: O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl
CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)
CH$LINK: CAS
103055-07-8
CH$LINK: CHEMSPIDER
64813
CH$LINK: INCHIKEY
PWPJGUXAGUPAHP-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:71777
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$CHROMATOGRAPHY: RETENTION_TIME 15.4 min
AC$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 508.97114
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0fbi-0119000000-736c93d7711285b96e83
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
41.9981 63 [CH3NO-3H]- 41.998539 0(10.45) O=CN True
146.9871 30 [C3H3F5O-3H]- 146.98748 0(2.59) FC(O)C(F)C(F)(F)F True
156.0264 20 [C7H5F2NO-H]- 156.026644 0(1.56) O=C(N)C=1C(F)=CC=CC1F True
174.9588 202 [C7H5ClF2O-3H]- 174.976768 0.018(102.7) FC(F)OC=1C=CC=C(Cl)C1 True
201.9458 336 [C7H6Cl2FNO-7H]- 201.926822 0.019(93.98) FCOC1=CC(Cl)=C(N)C=C1Cl True
257.9996 36 [C8H6Cl2F3NO-H]- 257.970568 0.029(112.53) FCC(F)(F)OC1=CC(Cl)=C(N)C=C1Cl True
285.9448 35 [C9H7Cl2F4NO-5H]- 285.945493 0.001(2.42) FC(COC1=CC(Cl)=C(N)C=C1Cl)C(F)(F)F True
302.9972 110 [C14H10ClFN2O3-5H]- 302.997831 0.001(2.08) O=C(NC(=O)C=1C=CC=CC1F)NC2=CC=C(O)C=C2Cl True
305.9516 42 [C9H6Cl2F5NO-3H]- 305.951744 0(0.47) FC(OC1=CC(Cl)=C(N)C=C1Cl)C(F)C(F)(F)F True
325.956 999 [C9H5Cl2F6NO-H]- 325.957964 0.002(6.03) FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(N)C=C1Cl True
338.9726 759 [C11H8ClF5N2O3-7H]- 338.960147 0.012(36.74) O=CNC(=O)NC1=CC=C(OC(F)C(F)C(F)(F)F)C=C1Cl True
350.9528 144 [C15H10ClF3N2O3-7H]- 350.978976 0.026(74.59) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OCF)C=C2Cl True
452.9874 98 [C17H10ClF7N2O3-5H]- 452.988248 0.001(1.87) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)C(F)C(F)(F)F)C=C2Cl True
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
34.9689 3.0142 30
41.9981 6.2621 63
146.9871 2.9758 30
156.0264 1.9709 20
174.9588 20.2585 202
201.9458 33.6648 336
257.9996 3.5681 36
285.9448 3.5032 35
302.9972 10.9881 110
305.9516 4.2303 42
325.956 100 999
338.9726 75.9652 759
350.9528 14.4214 144
452.9874 9.7672 98
//
