MassBank Record: FFF00312



 4mPFOS; LC-ESI-QQ; MS2; CE20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00312
RECORD_TITLE: 4mPFOS; LC-ESI-QQ; MS2; CE20eV
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$NAME: 4mPFOS CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C8HF17O3S CH$EXACT_MASS: 499.93749 CH$SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,2(10,11)4(14,15)7(21,22)23)3(12,13)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) CH$LINK: INCHIKEY MDEVHGNTMAPDQA-UHFFFAOYSA-N
AC$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 20eV AC$CHROMATOGRAPHY: RETENTION_TIME 15.282467 min
MS$FOCUSED_ION: BASE_PEAK 498.731171 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-0020900000-295e6e507cdcd4d38212 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 104.190215 1688.746691 26 150.634369 2237.954374 34 230.027674 11035.271458 168 279.699623 9188.253139 140 329.739927 2734.457822 42 367.089036 1125.972984 17 434.545483 3500.207713 53 498.890127 65711.722956 999 //

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