MassBank Record: FFF00304

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isoPFOS; LC-ESI-QQ; MS2; CE60eV

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

ACCESSION: FFF00304
RECORD_TITLE: isoPFOS; LC-ESI-QQ; MS2; CE60eV
DATE: 2016.01.19 (Created 2012.06.12)
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$NAME: isoPFOS
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C8HF17O3S
CH$EXACT_MASS: 499.93749
CH$SMILES: FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O
CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,7(21,22)23)2(10,11)3(12,13)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28)
CH$LINK: INCHIKEY NIKYAXWJPSOKTP-UHFFFAOYSA-N

AC$INSTRUMENT: Xevo TQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60eV
AC$CHROMATOGRAPHY: RETENTION_TIME 17.333483 min

MS$FOCUSED_ION: BASE_PEAK 98.525459
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-005a-9300000000-fea99c20862681bb7247
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  79.743136 31066.625501 999
  83.050121 5566.854134 179
  94.955580 1461.069317 47
  98.850482 24281.237015 781
  130.226443 21960.191989 706
  168.980566 3860.819150 124
  229.577150 3863.770020 124
  367.544621 2689.313254 86
//