MassBank Record: WA000160



 Lactofen; LC-ESI-QQ; MS2; CE:40 V; [M+NH4]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: Copyright 2007-2011 Nihon Waters K.K.

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$LINK: CAS 77501-63-4
AC$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 //