MassBank Record: FFF00317



 3mPFOS; LC-ESI-QQ; MS2; CE10eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00317
RECORD_TITLE: 3mPFOS; 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$NAME: 3mPFOS CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C8HF17O3S CH$EXACT_MASS: 499.93749 CH$SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)S(O)(=O)=O CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)8(24,25)29(26,27)28)2(10,11)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) CH$LINK: INCHIKEY CCEVPOURSCMDRL-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.759583 min
MS$FOCUSED_ION: BASE_PEAK 499.177307 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-1100900000-205f45ed122339c278f2 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 79.696567 12871.865983 75 83.153827 4138.040128 24 98.848955 12794.529978 74 129.698929 18275.178750 106 169.093487 4442.797600 26 179.838546 10873.671196 63 268.724490 1889.247186 11 279.643289 16793.436726 98 319.039368 5522.137851 32 498.957549 171858.041478 999 //

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