MassBank Record: FFF00385

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53FTA; LC-ESI-QQ; MS2; CE60; [M-H]-

Mass Spectrum
Chemical Structure
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ACCESSION: FFF00385
RECORD_TITLE: 53FTA; LC-ESI-QQ; MS2; CE60; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 0.016817

MS$FOCUSED_ION: BASE_PEAK 97.894821
MS$FOCUSED_ION: PRECURSOR_M/Z 341
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00ke-9700000000-d443b4542f14dc7b2100
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  62.975243 6024.524902 64
  66.986610 6350.069824 67
  68.788284 8395.956055 89
  92.301216 13188.008789 140
  92.831451 38913.351563 412
  93.491234 4414.687500 47
  97.980782 94323.140625 999
  98.541992 14420.014648 153
  113.974411 2875.570313 30
  116.960320 48603.656250 515
  128.842377 4035.438477 43
  142.998566 40400.535156 428
  143.632431 4580.863281 49
  147.922470 7126.599609 75
  167.061066 42284.890625 448
  217.051682 11298.481445 120
//