ACCESSION: MSBNK-PFOS_research_group-FFF00380
RECORD_TITLE: 53FTA; LC-ESI-QQ; MS2; CE10; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$FOCUSED_ION: BASE_PEAK 237.059967
MS$FOCUSED_ION: PRECURSOR_M/Z 341
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0090000000-7010d665d6eb6cb79801
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  62.933552 321819.062500 130
  216.984634 645625.437500 261
  237.035660 2469936.250000 999
  257.061066 544663.375000 220
  341.058685 356452.875000 144
//