ACCESSION: MSBNK-MSSJ-MSJ02286
RECORD_TITLE: Lufenuron; 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$NAME: Lufenuron
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.4 min
AC$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: splash10-002r-0009300000-55158c9fcb7b67a10789
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
41.9983 18 [CH3NO-3H]- 41.998539 0(5.69) O=CN True
146.9872 28 [C3H3F5O-3H]- 146.98748 0(1.9) FC(O)C(F)C(F)(F)F True
156.0265 51 [C7H5F2NO-H]- 156.026644 0(0.92) O=C(N)C=1C(F)=CC=CC1F True
174.9599 9 [C7H5ClF2O-3H]- 174.976768 0.017(96.41) FC(F)OC=1C=CC=C(Cl)C1 True
201.9464 219 [C7H5Cl2NO2-3H]- 201.946815 0(2.06) O=CNC=1C=C(Cl)C(O)=CC1Cl True
302.9977 63 [C14H10ClFN2O3-5H]- 302.997831 0(0.43) O=C(NC(=O)C=1C=CC=CC1F)NC2=CC=C(O)C=C2Cl True
325.9562 947 [C9H5Cl2F6NO-H]- 325.957964 0.002(5.41) FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(N)C=C1Cl True
338.9725 999 [C11H8ClF5N2O3-7H]- 338.960147 0.012(36.44) O=CNC(=O)NC1=CC=C(OC(F)C(F)C(F)(F)F)C=C1Cl True
350.9538 98 [C10H7Cl2F5N2O2-H]- 350.973192 0.019(55.26) O=C(N)NC=1C=C(Cl)C(OC(F)C(F)C(F)(F)F)=CC1Cl True
432.9829 20 [C17H11ClF6N2O3-7H]- 432.982028 0.001(2.01) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OCC(F)C(F)(F)F)C=C2Cl True
445.9592 26 [C17H13ClF8N2O-2H]- 446.043767 0.085(189.63) FC1=CC=CC(F)=C1CNCNC2=CC=C(OC(F)(F)C(F)C(F)(F)F)C=C2Cl False
452.9879 252 [C17H10ClF7N2O3-5H]- 452.988248 0(0.77) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)C(F)C(F)(F)F)C=C2Cl True
468.9584 90 [C17H10Cl2F6N2O3-5H]- 468.958707 0(0.66) O=C(NC(=O)C=1C(F)=CC=CC1F)NC=2C=C(Cl)C(OCC(F)C(F)(F)F)=CC2Cl True
488.9639 376 [C17H9Cl2F7N2O3-3H]- 488.964927 0.001(2.1) O=C(NC(=O)C=1C(F)=CC=CC1F)NC=2C=C(Cl)C(OC(F)C(F)C(F)(F)F)=CC2Cl True
508.9708 101 [C17H8Cl2F8N2O3-H]- 508.971148 0(0.68) O=C(NC(=O)C=1C(F)=CC=CC1F)NC=2C=C(Cl)C(OC(F)(F)C(F)C(F)(F)F)=CC2Cl True
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
34.9692 2.089 21
41.9983 1.7637 18
146.9872 2.7874 28
156.0265 5.0568 51
174.9599 0.8601 9
201.9464 21.9538 219
302.9977 6.2806 63
325.9562 94.7596 947
326.9614 1.3699 14
338.9725 100 999
339.978 2.6862 27
350.9538 9.8013 98
351.9377 2.3546 24
432.9829 2.0426 20
445.9592 2.6145 26
452.9879 25.2113 252
468.9584 9.0014 90
488.9639 37.645 376
508.9708 10.1028 101
//
