ACCESSION: MSBNK-PFOS_research_group-FFF00379
RECORD_TITLE: 53FTA; LC-ESI-QQ; MS
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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$FOCUSED_ION: BASE_PEAK 341.132111
MS$FOCUSED_ION: ION_TYPE [M-H]-

PK$SPLASH: splash10-0006-3039000000-30f5d53da04954aa8eb8
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  58.964134 1834638.250000 124
  62.931816 998970.625000 67
  74.350632 471084.593750 32
  74.918922 1395542.250000 94
  88.972420 825122.250000 56
  135.041641 1260898.625000 85
  217.036972 838287.687500 57
  237.020798 2939022.500000 198
  256.419952 497331.437500 34
  257.043793 1821924.000000 123
  341.038422 14816372.000000 999
//