MassBank Record: MSBNK-AGILENT-AG000004
ACCESSION: MSBNK-AGILENT-AG000004
RECORD_TITLE: Hexaflumuron; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.02.17
AUTHORS: Rennie E, McEachran A, Agilent Technologies
LICENSE: CC BY
CH$NAME: Hexaflumuron
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H8Cl2F6N2O3
CH$EXACT_MASS: 459.98162
CH$SMILES: O=C(NC(=O)NC1C=C(Cl)C(OC(F)(F)C(F)F)=C(Cl)C=1)C1C(F)=CC=CC=1F
CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)
CH$LINK: CAS
86479-06-3
CH$LINK: CHEMSPIDER
82839
CH$LINK: INCHIKEY
RGNPBRKPHBKNKX-UHFFFAOYSA-N
AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
MS$FOCUSED_ION: PRECURSOR_M/Z 458.9743403052
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00di-1910000000-6ef8268efd1785883ee8
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
68.995758 4.306271 43
71.050238 1.651803 16
80.962305 1.57686 15
93.014602 8.607537 85
96.990673 7.359179 73
112.985587 2.381465 23
113.02083 8.685844 86
116.996901 1.467589 14
130.965379 1.023909 10
134.940994 1.052297 10
136.019114 1.769798 17
174.959231 100.000004 999
185.951893 6.663681 66
199.953665 13.100811 130
201.944363 1.926223 19
235.947397 1.046211 10
255.953784 4.087151 40
257.999521 1.247407 12
275.957333 2.830874 28
284.985468 2.336479 23
293.97172 1.452439 14
294.959072 6.072983 60
//