MassBank Record: MSBNK-AGILENT-AG000006
ACCESSION: MSBNK-AGILENT-AG000006
RECORD_TITLE: Hexaflumuron; ESI-QTOF; MS2; CE: 20; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
MS$FOCUSED_ION: PRECURSOR_M/Z 458.9743403052
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0f79-0453900000-80e6c95d9b2d8cdd7948
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
68.995758 1.127313 11
73.029503 1.102718 11
80.995758 1.427857 14
96.990673 6.451588 64
99.043851 1.387978 13
112.984932 4.50924 45
113.02083 2.410811 24
116.995758 4.436971 44
136.020416 4.784792 47
139.006362 1.386976 13
156.025501 4.936724 49
173.951893 1.24904 12
174.959231 26.392745 263
174.994929 1.023768 10
185.950591 2.068814 20
199.954321 2.531783 25
201.946161 2.490679 24
255.951104 6.660294 66
257.998865 2.689661 26
275.959526 44.347107 443
284.985955 4.967191 49
293.975712 3.238766 32
294.960373 3.848101 38
300.952582 14.158209 141
301.988239 20.513251 204
337.969395 1.043763 10
382.979426 1.66743 16
395.962298 7.36618 73
402.991434 17.687636 176
415.968527 1.367969 13
422.997663 3.611483 36
438.968112 100.000003 999
//