MassBank Record: FFF00299



 isoPFOS; LC-ESI-QQ; MS2; CE10eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00299
RECORD_TITLE: isoPFOS; LC-ESI-QQ; MS2; CE10eV
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 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 //

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