ACCESSION: MSBNK-PFOS_research_group-FFF00383
RECORD_TITLE: 53FTA; LC-ESI-QQ; MS2; CE40; [M-H]-
DATE: 2016.01.19 (Created 2013.01.25)
AUTHORS: Atsushi Yamamoto
LICENSE: CC BY-SA
COPYRIGHT: PFOS.jp
COMMENT: Disclaimer: While authors make an effort to ensure that the content of this record is accurate, the authors make no representations or warranties in relation to the accuracy or completeness of the record. This record do not reflect any viewpoints of the affiliation and organization to which the authors belong.

CH$NAME: 53FTA
CH$NAME: 53Fluorotelomer Acid
CH$NAME: 4,4,5,5,6,6,7,7,8,8,8-Undecafluorooctanoic acid
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₈H₅F₁₁O₂
CH$EXACT_MASS: 342.01139
CH$SMILES: OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21)
CH$LINK: CAS 914637-49-3
CH$LINK: INCHIKEY ABFCFCPCGMHSRX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20874028

AC$INSTRUMENT: Xevo TQ MS (Waters)
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: DATE 2012.8.13
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800L/hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400
AC$MASS_SPECTROMETRY: MASS_ACCURACY Unit
AC$CHROMATOGRAPHY: RETENTION_TIME 0.016833

MS$FOCUSED_ION: BASE_PEAK 217.083191
MS$FOCUSED_ION: PRECURSOR_M/Z 341
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-1590000000-d2d0461027fd3838ff23
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  62.838150 15867.687500 35
  97.986427 47615.621094 104
  116.964813 28953.343750 63
  143.003555 59253.214844 129
  147.963943 15804.526367 35
  166.953873 252072.218750 551
  216.351166 105252.500000 230
  216.984116 457201.718750 999
//