MassBank Record: FFF00304



 isoPFOS; LC-ESI-QQ; MS2; CE60eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00304
RECORD_TITLE: isoPFOS; LC-ESI-QQ; MS2; CE60eV
DATE: 2016.01.19 (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 //