MassBank Record: FFF00330

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1mPFOS; LC-ESI-QQ; MS2; CE10eV

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

ACCESSION: FFF00330
RECORD_TITLE: 1mPFOS; LC-ESI-QQ; MS2; CE10eV
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$NAME: 1mPFOS
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C8HF17O3S
CH$EXACT_MASS: 499.93749
CH$SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)S(O)(=O)=O
CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(20,21)22)2(11,12)4(15,16)6(19,8(23,24)25)29(26,27)28/h(H,26,27,28)
CH$LINK: INCHIKEY LYZNUCXUQHMFTA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30895921

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 14.759617 min

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

PK$SPLASH: splash10-0002-1000900000-f011b76231cc0bdcc17e
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  98.799586 32533.797849 159
  168.732323 17442.597797 85
  219.079361 9158.154397 45
  268.909921 3364.948424 16
  418.718776 18752.341790 92
  498.957716 204727.911717 999
//