ACCESSION: MSBNK-PFOS_research_group-FFF00373
RECORD_TITLE: 33FTA; 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$NAME: 33FTA
CH$NAME: 33Fluorotelomer Acid
CH$NAME: 4,4,5,5,6,6,6-Heptafluorohexanoic acid
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₆H₅F₇O₂
CH$EXACT_MASS: 242.01778
CH$SMILES: OC(=O)CCC(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15)
CH$LINK: CAS 356-02-5
CH$LINK: INCHIKEY ISFKSWMQWIRDNC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00379268

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 0.016817

MS$FOCUSED_ION: BASE_PEAK 177.064529
MS$FOCUSED_ION: PRECURSOR_M/Z 241
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01t9-4910000000-5b5b6321aa8dec58ed76
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  62.999496 850418.375000 769
  116.962746 45352.656250 41
  136.956573 264555.406250 239
  156.985565 115612.351563 105
  177.037506 1104692.625000 999
  177.686432 111981.546875 101
  180.996231 18583.914063 17
  221.086761 46191.925781 42
  241.070251 284913.031250 258
//