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MassBank Record: FFF00337

44m2PFOS; LC-ESI-QQ; MS2; CE20eV

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

ACCESSION: FFF00337
RECORD_TITLE: 44m2PFOS; 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$NAME: 44m2PFOS
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C8HF17O3S
CH$EXACT_MASS: 499.93749
CH$SMILES: FC(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O
CH$IUPAC: InChI=1S/C8HF17O3S/c9-2(10,4(13,14)8(24,25)29(26,27)28)1(5(15,16)17,6(18,19)20)3(11,12)7(21,22)23/h(H,26,27,28)
CH$LINK: INCHIKEY SIBWNSUYVDSFHF-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20eV
AC$CHROMATOGRAPHY: RETENTION_TIME 12.547684 min

MS$FOCUSED_ION: BASE_PEAK 499.049835
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00kb-0082900000-619d7e16305d4167ca71
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  99.234338 3054.764575 63
  179.948738 1193.381285 24
  230.220239 10522.584730 216
  268.894161 28925.268472 593
  279.761627 5976.486687 123
  319.123967 15971.300879 327
  498.908106 48724.540819 999
//

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