MassBank Record: FFF00341



 44m2PFOS; LC-ESI-QQ; MS2; CE60eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00341
RECORD_TITLE: 44m2PFOS; LC-ESI-QQ; MS2; CE60eV
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$NAME: 44m2PFOS CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C8HF17O3S CH$EXACT_MASS: 499.93749 CH$SMILES: FC(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O CH$IUPAC: InChI=1S/C8HF17O3S/c9-2(10,4(13,14)8(24,25)29(26,27)28)1(5(15,16)17,6(18,19)20)3(11,12)7(21,22)23/h(H,26,27,28) CH$LINK: INCHIKEY SIBWNSUYVDSFHF-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.547733 min
MS$FOCUSED_ION: BASE_PEAK 79.580612 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00or-9222000000-46deed16c44050ec0d83 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 61.716126 1730.426499 77 68.719945 13643.974425 606 79.749132 22479.702354 999 118.927652 2157.582285 96 129.606516 9584.867539 426 244.376133 1416.525286 63 268.858547 8831.040587 392 326.876530 10016.567546 445 382.085087 1220.921845 54 //

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