MassBank Record: MSBNK-AGILENT-AG000005
ACCESSION: MSBNK-AGILENT-AG000005
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
MS$FOCUSED_ION: PRECURSOR_M/Z 460.9888932086
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-0900000000-b044809c9f624c943acd
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
45.033491 1.686322 16
57.069877 1.115873 11
63.022927 1.053767 10
67.054227 1.303114 13
89.059706 1.145875 11
113.019733 3.82277 38
140.030632 3.738392 37
141.014648 99.999998 999
142.017307 5.136508 51
158.040054 47.215266 471
159.044056 3.216821 32
277.975221 1.01299 10
//
system version 2.2.8-SNAPSHOT