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MassBank Record: FFF00372

33FTA; LC-ESI-QQ; MS

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

ACCESSION: FFF00372
RECORD_TITLE: 33FTA; LC-ESI-QQ; MS
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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$FOCUSED_ION: BASE_PEAK 241.078537
MS$FOCUSED_ION: ION_TYPE [M-H]-

PK$SPLASH: splash10-0006-3190000000-2f8c140e7d634e32375b
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  58.966076 1303042.625000 86
  62.251858 504447.406250 33
  62.929279 2101822.250000 139
  63.524323 353040.750000 23
  74.920525 1258313.000000 83
  88.970627 581243.812500 38
  135.042191 1001270.687500 66
  177.028152 1474136.875000 97
  221.002090 481112.062500 32
  239.037460 446648.968750 29
  241.052475 15132137.000000 999
  241.713028 1825866.375000 121
//

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