MassBank Record: FFF00299

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isoPFOS; LC-ESI-QQ; MS2; CE10eV

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

ACCESSION: FFF00299
RECORD_TITLE: isoPFOS; LC-ESI-QQ; MS2; CE10eV
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10eV
AC$CHROMATOGRAPHY: RETENTION_TIME 17.413918 min

MS$FOCUSED_ION: BASE_PEAK 498.986145
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-1100900000-d814b2e7874e9f838cd3
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  79.514564 6611.840186 58
  84.946596 2321.543235 20
  98.787489 9608.452008 84
  168.735184 17096.166332 149
  179.689750 3963.724531 35
  229.581607 1222.490359 11
  280.134195 4161.850466 36
  330.057412 3040.323375 26
  430.839416 2107.797164 18
  499.012679 114723.410985 999
//