MassBank Record: MSBNK-Waters-WA000045

Cloquintocet-mexyl; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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ACCESSION: MSBNK-Waters-WA000045
RECORD_TITLE: Cloquintocet-mexyl; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

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CH$NAME: Cloquintocet-mexyl
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₂ClNO₃
CH$EXACT_MASS: 335.12882
CH$SMILES: CCCCCC(C)OC(=O)COc(c1)c(n2)c(ccc2)c(Cl)c1
CH$IUPAC: InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3
CH$LINK: CAS 99607-70-2
CH$LINK: INCHIKEY COYBRKAVBMYYSF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3041794

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AC$INSTRUMENT: QuattroPremier XE, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

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MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 336
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

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PK$SPLASH: splash10-000i-0091000000-0fe688df4afe9fc4853b
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  179 12 12
  192 24 24
  220 12 12
  238 999 999
  239 27 27
  336 215 215
  337 8 8
//