ACCESSION: MSBNK-PFOS_research_group-FFF00384
RECORD_TITLE: 53FTA; LC-ESI-QQ; MS2; CE50; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 0.016883

MS$FOCUSED_ION: BASE_PEAK 167.042542
MS$FOCUSED_ION: PRECURSOR_M/Z 341
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-4910000000-8cf81e249262477fd527
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  62.814938 7602.266113 52
  68.971405 6132.696289 42
  92.825836 26413.515625 180
  97.982887 105767.359375 720
  116.963066 56222.339844 383
  117.664803 4656.394531 32
  118.903763 5123.683594 35
  143.001450 83271.867188 567
  143.648468 8420.279297 57
  147.909012 14447.956055 98
  167.061569 146693.984375 999
  181.175552 5042.250000 34
  216.980606 54527.343750 371
//