ACCESSION: MSBNK-MSSJ-MSJ02290
RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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: splash10-00di-2920000000-abb5ebfbb2348a1b3ced
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
41.9978 265 [CH3NO-3H]- 41.998539 0.001(17.59) O=CN True
93.0143 46 [C6H5F-3H]- 93.014602 0(3.25) FC=1C=CC=CC1 True
113.0204 78 [C6H4F2-H]- 113.02083 0(3.8) FC1=CC=CC(F)=C1 True
130.9923 19 [C3H4F4O-H]- 131.01256 0.02(154.67) FC(CO)C(F)(F)F True
146.9871 79 [C3H3F5O-3H]- 146.98748 0(2.59) FC(O)C(F)C(F)(F)F True
165.9698 87 [C7H6ClNO2-5H]- 165.970136 0(2.03) O=CNC1=CC=C(O)C=C1Cl True
174.959 999 [C7H5ClF2O-3H]- 174.976768 0.018(101.56) FC(F)OC=1C=CC=C(Cl)C1 True
185.9521 11 [C7H6ClF2NO-7H]- 185.956378 0.004(23.01) FC(F)OC1=CC=C(N)C(Cl)=C1 True
199.9546 105 [C7H5Cl2NO2-5H]- 199.931165 0.023(117.2) O=CNC=1C=C(Cl)C(O)=CC1Cl True
201.9466 234 [C7H6Cl2FNO-7H]- 201.926822 0.02(97.94) FCOC1=CC(Cl)=C(N)C=C1Cl True
229.9631 16 [C8H6Cl2FNO2-7H]- 229.921741 0.041(179.85) O=CNC=1C=C(Cl)C(OCF)=CC1Cl True
231.9976 23 [C8H6Cl2FNO2-5H]- 231.937391 0.06(259.52) O=CNC=1C=C(Cl)C(OCF)=CC1Cl True
239.0275 15 [C9H6F6O-5H]- 238.993711 0.034(141.36) FC(C(F)(F)F)C(F)(F)OC=1C=CC=CC1 True
258.0009 23 [C8H6Cl2F3NO-H]- 257.970568 0.03(117.57) FCC(F)(F)OC1=CC(Cl)=C(N)C=C1Cl True
267.0221 13 [C9H8ClF3N2O2-H]- 267.015368 0.007(25.21) O=C(N)NC1=CC=C(OC(F)(F)CF)C=C1Cl True
275.0046 26 [C9H5ClF6O-3H]- 274.97039 0.034(124.4) FC(C(F)(F)F)C(F)(F)OC=1C=CC=C(Cl)C1 True
294.9606 16 [C9H6Cl2F2N2O3-3H]- 294.949425 0.011(37.89) O=CNC(=O)NC=1C=C(Cl)C(OC(F)F)=CC1Cl True
302.9994 72 [C14H10ClFN2O3-5H]- 302.997831 0.002(5.18) O=C(NC(=O)C=1C=CC=CC1F)NC2=CC=C(O)C=C2Cl True
338.9743 22 [C11H8ClF5N2O3-7H]- 338.960147 0.014(41.75) O=CNC(=O)NC1=CC=C(OC(F)C(F)C(F)(F)F)C=C1Cl True
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
34.9688 12.4262 124
41.9978 26.5698 265
93.0143 4.5947 46
113.0204 7.7656 78
130.9923 1.9085 19
146.9871 7.8609 79
165.9698 8.7307 87
174.959 100 999
175.9629 1.4552 15
185.9521 1.0922 11
199.9546 10.5441 105
201.9466 23.4167 234
229.9631 1.6459 16
231.9976 2.2986 23
239.0275 1.4537 15
258.0009 2.2561 23
267.0221 1.2804 13
275.0046 2.5699 26
294.9606 1.5551 16
302.9994 7.1925 72
338.9743 2.2227 22
//
