ACCESSION: MSBNK-MSSJ-MSJ02288
RECORD_TITLE: Lufenuron; 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$NAME: Lufenuron
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.4 min
AC$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: splash10-0fki-1749000000-8ef480486f7b9ff961ad
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
41.998 140 [CH3NO-3H]- 41.998539 0.001(12.83) O=CN True
93.0144 11 [C6H5F-3H]- 93.014602 0(2.18) FC=1C=CC=CC1 True
113.0208 32 [C6H4F2-H]- 113.02083 0(0.27) FC1=CC=CC(F)=C1 True
130.9925 16 [C3H3F5-3H]- 130.992561 0(0.47) FCC(F)C(F)(F)F True
146.9874 56 [C3H3F5O-3H]- 146.98748 0(0.54) FC(O)C(F)C(F)(F)F True
165.97 22 [C7H6ClNO2-5H]- 165.970136 0(0.82) O=CNC1=CC=C(O)C=C1Cl True
174.9587 999 [C7H5ClF2O-3H]- 174.976768 0.018(103.27) FC(F)OC=1C=CC=C(Cl)C1 True
199.9552 61 [C7H5Cl2NO2-5H]- 199.931165 0.024(120.2) O=CNC=1C=C(Cl)C(O)=CC1Cl True
201.9463 528 [C7H6Cl2FNO-7H]- 201.926822 0.019(96.45) FCOC1=CC(Cl)=C(N)C=C1Cl True
258.0004 68 [C8H6Cl2F3NO-H]- 257.970568 0.03(115.63) FCC(F)(F)OC1=CC(Cl)=C(N)C=C1Cl True
265.9393 33 [C9H7Cl2F2NO2-3H]- 265.959251 0.02(75.02) O=CNC=1C=C(Cl)C(OC(F)CF)=CC1Cl True
285.9455 93 [C9H7Cl2F4NO-5H]- 285.945493 0(0.02) FC(COC1=CC(Cl)=C(N)C=C1Cl)C(F)(F)F True
294.9614 29 [C9H6Cl2F2N2O3-3H]- 294.949425 0.012(40.6) O=CNC(=O)NC=1C=C(Cl)C(OC(F)F)=CC1Cl True
301.9901 40 [C10H7ClF5NO2-H]- 302.001268 0.011(36.98) O=CNC1=CC=C(OC(F)C(F)C(F)(F)F)C=C1Cl True
302.9978 242 [C10H7ClF5NO2]- 303.009094 0.011(37.27) O=CNC1=CC=C(OC(F)C(F)C(F)(F)F)C=C1Cl False
305.9516 60 [C9H6Cl2F5NO-3H]- 305.951744 0(0.47) FC(OC1=CC(Cl)=C(N)C=C1Cl)C(F)C(F)(F)F True
325.9579 428 [C9H5Cl2F6NO-H]- 325.957964 0(0.2) FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(N)C=C1Cl True
338.974 596 [C11H8ClF5N2O3-7H]- 338.960147 0.014(40.87) O=CNC(=O)NC1=CC=C(OC(F)C(F)C(F)(F)F)C=C1Cl True
350.9541 109 [C10H7Cl2F5N2O2-H]- 350.973192 0.019(54.4) O=C(N)NC=1C=C(Cl)C(OC(F)C(F)C(F)(F)F)=CC1Cl True
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
34.969 5.2775 53
41.998 13.9878 140
93.0144 1.1054 11
113.0208 3.1951 32
130.9925 1.5602 16
146.9874 5.6202 56
165.97 2.2275 22
174.9587 100 999
199.9552 6.1155 61
201.9463 52.8147 528
258.0004 6.852 68
265.9393 3.3295 33
267.0212 2.0119 20
285.9455 9.3008 93
294.9614 2.8988 29
301.9901 4.0175 40
302.9978 24.1947 242
305.9516 6.0401 60
325.9579 42.8778 428
331.2682 1.9346 19
338.974 59.6317 596
350.9541 10.8798 109
//
