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MassBank Record: MSBNK-PFOS_research_group-FFF00374

33FTA; LC-ESI-QQ; MS2; CE20; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-PFOS_research_group-FFF00374
RECORD_TITLE: 33FTA; LC-ESI-QQ; MS2; CE20; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$FOCUSED_ION: BASE_PEAK 116.806686
MS$FOCUSED_ION: PRECURSOR_M/Z 241
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-4900000000-82212c97eae51283e607
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
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//

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