ACCESSION: MSBNK-Waters-WA000160
RECORD_TITLE: Lactofen; LC-ESI-QQ; MS2; CE:40 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 40 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$SPLASH: splash10-00di-0490000000-1e91f96583193e81eca0
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  51 12 12
  67 8 8
  69 16 16
  76 35 35
  78 47 47
  80 12 12
  93 27 27
  95 16 16
  104 114 114
  122 8 8
  129 8 8
  132 39 39
  140 20 20
  144 12 12
  147 16 16
  158 8 8
  167 192 192
  175 16 16
  176 12 12
  179 309 309
  181 20 20
  187 16 16
  189 35 35
  193 8 8
  195 24 24
  203 102 102
  204 8 8
  207 27 27
  208 43 43
  210 8 8
  215 8 8
  217 55 55
  220 24 24
  223 999 999
  224 35 35
  230 8 8
  231 20 20
  235 20 20
  237 90 90
  244 16 16
  252 71 71
  258 12 12
  264 12 12
  265 8 8
  270 63 63
  272 31 31
  273 8 8
  280 55 55
  281 8 8
  300 82 82
  301 8 8
  344 16 16
//