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) \n
metabolomics-usi visualisation

ACCESSION: FFF00330
RECORD_TITLE: 1mPFOS; LC-ESI-QQ; MS2; CE10eV
DATE: 2016.01.19 (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 //