ACCESSION: MSBNK-Keio_Univ-KO001970
RECORD_TITLE: 2,4,5-Trichlorophenoxyacetate; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T113

CH$NAME: 2,4,5-Trichlorophenoxyacetate
CH$NAME: 2,4,5-Trichlorophenoxyacetic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₅Cl₃O₃
CH$EXACT_MASS: 253.93043
CH$SMILES: OC(=O)COc(c1)c(Cl)cc(Cl)c(Cl)1
CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)
CH$LINK: CAS 93-76-5
CH$LINK: KEGG C07100
CH$LINK: NIKKAJI J3.941A
CH$LINK: PUBCHEM SID:9311
CH$LINK: INCHIKEY SMYMJHWAQXWPDB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5021388

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 253
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0900000000-319bdf4a6dd4aeb59e44
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  58.800 39604.0 2
  79.000 39604.0 2
  92.600 138614.0 6
  94.700 29703.0 1
  96.700 69307.0 3
  123.400 19802.0 1
  159.000 3138617.0 129
  172.900 9901.0 1
  194.300 89109.0 4
  195.200 24257450.0 999
  195.700 183168.5 8
//