MassBank Record: FFF00367

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44m2PFOA; LC-ESI-QQ; MS2; CE20eV

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

ACCESSION: FFF00367
RECORD_TITLE: 44m2PFOA; LC-ESI-QQ; MS2; CE20eV
DATE: 2016.01.19 (Created 2012.06.13)
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$NAME: 44m2PFOA
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C8HF15O2
CH$EXACT_MASS: 413.97370
CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(11,12)3(6(15,16)17,7(18,19)20)5(13,14)8(21,22)23/h(H,24,25)
CH$LINK: INCHIKEY UDFRHYDOIIBODA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40896601

AC$INSTRUMENT: Xevo TQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20eV
AC$CHROMATOGRAPHY: RETENTION_TIME 13.050384 min

MS$FOCUSED_ION: BASE_PEAK 381.073700
MS$FOCUSED_ION: PRECURSOR_M/Z 413
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0639000000-d46fb8a5408d9eea8627
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  118.878489 17023.249190 999
  268.903876 9482.376347 556
  337.111109 8079.851276 474
  368.986931 1340.737597 79
  381.073521 12164.693273 714
  394.469679 1590.273956 93
//