MassBank Record: FFF00314



 4mPFOS; LC-ESI-QQ; MS2; CE40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00314
RECORD_TITLE: 4mPFOS; LC-ESI-QQ; MS2; CE40eV
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 40eV AC$CHROMATOGRAPHY: RETENTION_TIME 15.443334 min
MS$FOCUSED_ION: BASE_PEAK 79.963341 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-9522200000-d74aa81ee03960d5a119 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 63.671086 3103.704938 69 80.040991 45079.704011 999 82.897209 3231.190839 72 99.105975 13272.857270 294 118.898890 10901.462003 242 129.922024 15809.581895 350 169.291483 765.750921 17 180.033321 12910.653770 286 230.086958 13081.513292 290 279.697282 3141.070876 70 310.778979 3344.770470 74 329.743587 10527.266469 233 394.769693 1212.537775 27 444.548474 1653.694736 37 462.652264 5892.260620 131 486.697002 947.539840 21 498.952397 8182.999185 181 //

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