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MassBank Record: FFF00376

33FTA; LC-ESI-QQ; MS2; CE40; [M-H]-

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

ACCESSION: FFF00376
RECORD_TITLE: 33FTA; LC-ESI-QQ; MS2; CE40; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$FOCUSED_ION: BASE_PEAK 117.184921
MS$FOCUSED_ION: PRECURSOR_M/Z 241
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0900000000-6a9eb7cbbecfd61ece16
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  63.003811 35343.636719 45
  66.970528 17006.103516 22
  104.926620 12566.692383 16
  116.966537 786838.562500 999
  130.327972 12025.211914 15
  131.018982 40848.843750 52
  133.026840 45263.285156 57
  137.063797 78748.218750 100
//

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