ACCESSION: MSBNK-MSSJ-MSJ02291
RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]- Isotopolog ion; 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 510.96819
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-002f-0009200000-a1c72ded33e53991d2b7
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
41.9981 17 [CH3NO-3H]- 41.998539 0(10.45) O=CN True
146.9877 29 [C3H3F5O-3H]- 146.98748 0(1.5) FC(O)C(F)C(F)(F)F True
156.0266 47 [C7H5F2NO-H]- 156.026644 0(0.28) O=C(N)C=1C(F)=CC=CC1F True
176.957 10 [C7H5ClF2O-3H]-(37Cl) 176.973818 0.017(95) FC(F)OC=1C=CC=C(Cl)C1 True
203.9435 210 [C7H5Cl2NO2-3H]-(37Cl) 203.943865 0(1.8) O=CNC=1C=C(Cl)C(O)=CC1Cl True
302.9977 30 [C14H10ClFN2O3-5H]- 302.997831 0(0.43) O=C(NC(=O)C=1C=CC=CC1F)NC2=CC=C(O)C=C2Cl True
304.9964 31 [C14H10ClFN2O3-5H]-(37Cl) 304.994881 0(5.0) O=C(NC(=O)C=1C=CC=CC1F)NC2=CC=C(O)C=C2Cl True
325.9587 11 [C9H5Cl2F6NO-H]- 325.957964 0.001(2.26) FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(N)C=C1Cl True
327.9537 921 [C9H5Cl2F6NO-H]-(37Cl) 327.955014 0.001(4.0) FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(N)C=C1Cl True
340.9702 999 O=CNC(=O)NC1=CC=C(OC(F)C(F)C(F)(F)F)C=C1Cl 340.957197 0.013(38) NA NA
352.9497 101 [C10H7Cl2F5N2O2-H]-(37Cl) 352.970242 0.02(58.2) O=C(N)NC=1C=C(Cl)C(OC(F)C(F)C(F)(F)F)=CC1Cl True
447.9569 23 [C17H11Cl2F5N2O3-8H]- 447.944632 0.012(27.39) O=C(NC(=O)C=1C(F)=CC=CC1F)NC=2C=C(Cl)C(OCCC(F)(F)F)=CC2Cl False
452.9879 106 [C17H10ClF7N2O3-5H]- 452.988248 0(0.77) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)C(F)C(F)(F)F)C=C2Cl True
454.9853 113 [C17H10ClF7N2O3-5H]-(37Cl) 454.985298 0(0) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)C(F)C(F)(F)F)C=C2Cl True
470.9551 81 [C17H10Cl2F6N2O3-5H]-(37Cl) 470.955757 0(1.2) O=C(NC(=O)C=1C(F)=CC=CC1F)NC=2C=C(Cl)C(OCC(F)C(F)(F)F)=CC2Cl True
490.9614 348 [C17H9Cl2F7N2O3-3H]-(37Cl) 490.961977 0(1.2) O=C(NC(=O)C=1C(F)=CC=CC1F)NC=2C=C(Cl)C(OC(F)C(F)C(F)(F)F)=CC2Cl True
510.9684 100 [C17H8Cl2F8N2O3-H]-(37Cl) 510.968198 0(0.4) O=C(NC(=O)C=1C(F)=CC=CC1F)NC=2C=C(Cl)C(OC(F)(F)C(F)C(F)(F)F)=CC2Cl True
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
34.9691 1.1244 11
36.9661 1.3968 14
41.9981 1.7154 17
146.9877 2.8721 29
156.0266 4.6573 47
176.957 0.9741 10
203.9435 21.027 210
302.9977 3.0453 30
304.9964 3.0639 31
325.9587 1.0842 11
327.9537 92.2269 921
328.9593 1.6227 16
340.9702 100 999
341.9754 3.3316 33
352.9497 10.1135 101
353.9352 2.2215 22
447.9569 2.3267 23
452.9879 10.6593 106
454.9853 11.3324 113
470.9551 8.0627 81
490.9614 34.812 348
510.9684 10.0396 100
//
