ACCESSION: MSBNK-Waters-WA000159
RECORD_TITLE: Lactofen; LC-ESI-QQ; MS2; CE:30 V; [M+NH4]+
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.10.22)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

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

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 30 V

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

PK$SPLASH: splash10-0fdo-0079000000-73d56f676e576930e4a4
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  67 8 8
  78 20 20
  95 12 12
  103 31 31
  166 8 8
  177 12 12
  179 90 90
  189 8 8
  195 8 8
  203 43 43
  207 8 8
  209 16 16
  217 12 12
  223 791 791
  224 20 20
  231 8 8
  235 8 8
  237 43 43
  244 12 12
  252 31 31
  258 16 16
  265 16 16
  270 24 24
  272 51 51
  273 8 8
  280 133 133
  281 12 12
  300 537 537
  301 20 20
  344 999 999
  345 47 47
//