MassBank Record: MSBNK-Waters-WA000158

Lactofen; LC-ESI-QQ; MS2; CE:20 V; [M+NH4]+

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ACCESSION: MSBNK-Waters-WA000158
RECORD_TITLE: Lactofen; LC-ESI-QQ; MS2; CE:20 V; [M+NH4]+
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.10.22)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

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CH$NAME: Lactofen
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₁₅ClF₃NO₇
CH$EXACT_MASS: 461.04891
CH$SMILES: CCOC(=O)C(C)OC(=O)c(c1)c(N(=O)=O)ccc(Oc(c2)c(Cl)cc(c2)C(F)(F)F)1
CH$IUPAC: InChI=1S/C19H15ClF3NO7/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23/h4-10H,3H2,1-2H3
CH$LINK: CAS 77501-63-4
CH$LINK: INCHIKEY CONWAEURSVPLRM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7024160

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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$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_M/Z 479.24
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

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PK$SPLASH: splash10-0006-0009000000-a707a5d351627d58d3f9
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  223 67 67
  272 8 8
  280 12 12
  300 98 98
  344 999 999
  345 31 31
//